,Id,CAS,SMILES,Status,Experimental value,Predicted value,NumValenceElectrons,qed,TPSA,MolMR,BalabanJ,BertzCT,MolWt,MolLogP
0,1,100-00-5,O=[N+]([O-])c1ccc(cc1)Cl,Training,1,1,52,0.46360210314198946,43.14,38.106400000000015,3.003400684579817,244.42965837655686,157.55599999999998,2.2482000000000006
1,2,100-01-6,O=[N+]([O-])c1ccc(N)cc1,Training,1,1,52,0.35954360900709126,69.16,37.50880000000001,3.003400684579818,242.4296583765568,138.126,1.1769999999999998
2,3,100-02-7,O=[N+]([O-])c1ccc(O)cc1,Training,0,1,52,0.47072821158342537,63.370000000000005,34.76120000000001,3.003400684579818,241.67477087439332,139.10999999999999,1.3003999999999998
3,4,100-11-8,O=[N+]([O-])c1ccc(cc1)CBr,Training,1,0,58,0.43258614238048154,43.14,45.72740000000002,2.9138015626758045,257.6480131294879,216.03399999999996,2.489700000000001
4,5,100-12-9,O=[N+]([O-])c1ccc(cc1)CC,Training,0,0,58,0.4797851049380659,43.14,42.474400000000024,2.9138015626758045,253.2994975838911,151.16499999999996,2.1572000000000005
5,6,100129-07-5,O=C(N(C)Cc1ccccc1)C(C)Br,Training,0,0,76,0.7604223635937938,20.310000000000002,61.305000000000035,2.57468798373919,297.41565806557145,256.143,2.428400000000001
6,7,100-13-0,O=[N+]([O-])c1ccc(C=C)cc1,Training,1,0,56,0.47766014176858135,43.14,43.18740000000002,3.000886645997868,276.6484617329528,149.149,2.2378
7,8,100-14-1,O=[N+]([O-])c1ccc(cc1)CCl,Training,1,1,58,0.38948169603836147,43.14,42.65340000000002,2.9138015626758045,257.6480131294879,171.58299999999997,2.3336000000000006
8,9,100-15-2,O=[N+]([O-])c1ccc(cc1)NC,Training,1,1,58,0.5172807562124302,55.17,42.64310000000002,2.9138015626758045,255.64801312948788,152.15299999999996,1.6364999999999996
9,10,100-16-3,O=[N+]([O-])c1ccc(cc1)NN,Training,1,1,58,0.3751167479723402,81.19,40.90650000000001,2.9138015626758045,257.0348350774007,153.14099999999996,0.8803999999999998
10,11,100-17-4,O=[N+]([O-])c1ccc(OC)cc1,Training,1,1,58,0.4786228959968398,52.370000000000005,39.64840000000002,2.9138015626758036,254.89312562732442,153.137,1.6034
11,12,100-19-6,O=C(c1ccc(cc1)[N+](=O)[O-])C,Training,1,1,62,0.381035510605069,60.209999999999994,43.10090000000002,3.006149833729547,282.57978715700074,165.14799999999997,1.7973999999999999
12,13,100-20-9,O=C(c1ccc(cc1)C(=O)Cl)Cl,Training,1,1,62,0.6913536643201288,34.14,46.80900000000001,3.006149833729547,283.3346746591642,203.02399999999997,2.4446000000000003
13,14,100-21-0,O=C(O)c1ccc(cc1)C(=O)O,Training,0,0,62,0.6889088084368349,74.6,40.360600000000005,3.006149833729547,279.3346746591642,166.13199999999998,1.083
14,15,100-22-1,c1cc(ccc1N(C)C)N(C)C,Training,1,1,66,0.6575475666503263,6.48,55.09600000000003,2.855624622160824,209.5204214917904,164.25199999999998,1.8186
15,16,100-25-4,O=[N+]([O-])c1ccc(cc1)[N+](=O)[O-],Training,1,1,62,0.49411926294389913,86.28,39.75080000000001,3.006149833729547,285.8248996548373,168.10799999999995,1.503
16,17,10026-04-7,Cl[Si](Cl)(Cl)Cl,Training,0,1,32,0.386228878717938,0.0,29.166000000000004,3.0237157840738176,19.11941547876375,169.898,2.3772
17,18,100-27-6,O=[N+]([O-])c1ccc(cc1)CCO,Training,1,1,64,0.5417475266576313,63.370000000000005,43.886200000000024,2.780862288870475,268.1363912728923,167.16399999999996,1.1296
18,19,100288-36-6,O=CC1=CC(C)C2CC(C)(C)CC2(C(O)C1(C=O)),Training,0,1,100,0.7624983140592749,54.37,68.86680000000004,2.3850884221258264,383.1999526462128,250.338,1.9897999999999998
19,20,100-29-8,O=[N+]([O-])c1ccc(OCC)cc1,Training,1,1,64,0.5105963347137601,52.370000000000005,44.26540000000002,2.780862288870475,268.1363912728923,167.164,1.9935
20,21,100-32-3,O=[N+]([O-])c1ccc(cc1)SSc2ccc(cc2)[N+](=O)[O-],Training,1,1,102,0.46467561625545395,86.28,77.90680000000003,1.9738867162102545,571.410511446855,308.34000000000003,4.302400000000002
21,22,100325-51-7,O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))c3ccncc3)CC,Training,0,1,122,0.8009810089718045,72.19,83.98830000000002,2.4797396253805717,1014.0047702996092,330.2900000000001,3.059800000000001
22,23,100-37-8,OCCN(CC)CC,Training,0,0,50,0.5729565292361726,23.47,34.87379999999999,3.0743734120651833,43.79319390447952,117.192,0.32049999999999956
23,24,100-39-0,c1ccc(cc1)CBr,Training,1,0,42,0.5693246285400515,0.0,39.073000000000015,2.8320858350070903,145.73281445033504,171.03699999999998,2.581500000000001
24,25,100-41-4,c1ccc(cc1)CC,Training,0,0,42,0.5147578217927745,0.0,35.82,2.8320858350070903,141.38429890473827,106.16799999999998,2.2490000000000006
25,26,100-43-6,n1ccc(C=C)cc1,Training,0,0,40,0.5295933337569039,12.89,34.328,2.9910469146846212,167.00151696675914,105.13999999999997,1.7246
26,27,100-44-7,c1ccc(cc1)CCl,Training,1,0,42,0.5073287414395534,0.0,35.999,2.8320858350070903,145.73281445033504,126.58599999999998,2.4254000000000007
27,28,100-47-0,N#Cc1ccccc1,Training,0,0,38,0.48844457037463734,23.79,31.156999999999996,3.049388908161901,195.37685258695325,103.12399999999997,1.5582799999999999
28,29,100490-36-6,O=C(O)C1=CN(c2nc(c(F)cc2(C1(=O)))N3CCC(N)C3)c4ccc(F)cc4(F),Training,1,1,150,0.6929194450857568,101.44999999999999,98.97870000000003,2.0512700003934152,1211.5041250300708,404.34800000000007,2.0385999999999997
29,30,100-51-6,OCc1ccccc1,Training,0,0,42,0.5723436119287516,20.23,32.364799999999995,2.8320858350070908,145.73281445033504,108.13999999999997,1.1789
30,31,100527-20-6,O=[N+]([O-])c2ccc3ccc1ccc(cc1c3(c2))[N+](=O)[O-],Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.414427912973898,800.806590099838,268.228,3.809400000000002
31,32,100-53-8,c1ccc(cc1)CS,Training,0,0,42,0.5445643610660196,0.0,39.13200000000002,2.8320858350070903,145.73281445033504,124.20799999999998,2.1164
32,33,100593-23-5,O=Nc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],Training,1,1,100,0.2262689047747014,72.57,82.25540000000005,2.358747851276408,1039.910616172415,276.25100000000003,4.890100000000003
33,34,10061-01-5,C(=CCl)CCl,Training,1,1,30,0.45351601747693665,0.0,25.712999999999994,2.622415807990217,31.87430298092722,110.971,1.9777
34,35,100-61-8,c1ccc(cc1)NC,Training,0,0,42,0.5759031939735615,12.03,35.9887,2.8320858350070903,145.73281445033504,107.15599999999998,1.7282999999999995
35,36,100-63-0,NNc1ccccc1,Training,1,1,42,0.41530262261450507,38.05,34.25210000000001,2.8320858350070908,147.87452390041133,108.14399999999998,0.9722000000000002
36,37,100-64-1,ON=C1CCCCC1,Training,1,0,46,0.3766630195405799,32.59,32.30649999999999,2.3318756492984862,90.70165766734146,113.16000000000001,1.7807
37,38,100-65-2,ONc1ccccc1,Training,1,1,42,0.535273155757631,32.26,31.8512,2.8320858350070908,149.87452390041133,109.12799999999997,1.4876999999999998
38,39,100690-33-3,O=Nc1ccc(OCCCCC)cc1,Training,1,1,76,0.510541781851903,38.66,56.91700000000004,2.3226759027333377,269.12094987019805,193.24599999999998,3.653500000000002
39,40,1007-28-9,n1c(nc(nc1NCC)Cl)N,Training,0,0,60,0.6828199777290492,76.72,43.41310000000001,2.891802609680982,230.3781349760138,173.607,0.539
40,41,1007-36-9,O=C(Nc1ccccc1)NC,Training,0,0,58,0.6244511722247517,41.13,44.520400000000016,2.57930229200732,233.10719092921434,150.18099999999995,1.4379
41,42,100-74-3,O1CCN(CC)CC1,Training,1,0,48,0.4883081612693153,12.47,32.932999999999986,2.1250162554146717,59.548875021634686,115.17599999999999,0.3385
42,43,100-75-4,O=NN1CCCCC1,Training,1,1,46,0.4789147893812198,32.67,31.218999999999987,2.2166579722077144,78.49785513558373,114.14800000000001,1.1537
43,44,100757-60-6,c1ccc2c(c1)cc3ccc4ccc(c5ccc2c3c45)CCl,Training,0,1,104,0.1888098175126323,0.0,97.20900000000005,2.157560591915172,1154.3480587215813,300.788,6.4760000000000035
44,45,100772-18-7,O=C(O)CCC(C)C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C)),Training,0,0,142,0.7627663017624212,57.53,102.24760000000008,1.547413259894325,696.6933880813089,356.50600000000014,5.365400000000006
45,46,100850-37-1,O=C(NN)CN(c1ccc2ccccc2(c1))C,Training,0,1,88,0.47312618659378075,58.36000000000001,69.54810000000002,2.2635179601665794,538.9305424166257,229.28300000000002,1.2659000000000002
46,47,10087-89-5,O=C(OC(C#C)(c1ccccc1)c2ccccc2)NC3CCCCC3,Training,1,0,128,0.8290525586463726,38.33,98.98670000000006,1.8876958558328916,688.127466034912,333.4310000000002,4.622300000000004
47,48,10088-95-6,O=C1OC(C=CC)=CC=2OC(C)C(O)C(=O)C1=2,Training,0,1,90,0.7865931642697749,76.74000000000001,60.113300000000024,2.6040413557867255,540.317236905347,236.22299999999996,0.9973999999999998
48,49,100924-64-9,O=S(=O)(O)OCc4cc1ccccc1c3ccc2ccccc2c34,Training,1,1,120,0.4422021810291005,63.60000000000001,95.29760000000005,2.112255161289967,1180.0311838028674,338.38400000000007,4.465600000000003
49,50,10094-45-8,O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC,Training,0,0,250,0.05712372450015193,29.1,190.47569999999934,3.1751509452106474,527.7315600189113,590.0780000000002,13.961999999999973
50,51,100-97-0,N12(CN3CN(C1)CN(C2)C3),Training,1,1,56,0.4267612580294936,12.96,36.558,1.897366596101028,101.29748098348911,140.19,-1.0197999999999992
51,52,101-02-0,O(c1ccccc1)P(Oc2ccccc2)Oc3ccccc3,Training,0,0,110,0.5665370699239096,27.69,88.13000000000002,1.753515631258979,575.8051610097077,310.28900000000004,5.450300000000004
52,53,101021-43-6,c1ccc5c(c1)ccc4[nH]c3ccc2cc(ccc2c3c45)C,Training,1,1,104,0.3615543855161543,15.79,95.55370000000005,2.133348168387926,1178.277835477348,281.358,5.935920000000003
53,54,101043-65-6,O=Nc1ccc2ccc4c(ccc3ccc1c2c34)[N+](=O)[O-],Training,1,1,100,0.2262689047747014,72.57,82.25540000000005,2.3569506225051264,1039.910616172415,276.25100000000003,4.890100000000003
54,55,1010-93-1,O=C(O)Cn1c(ncc1[N+](=O)[O-])C,Training,1,1,70,0.5346785959877314,98.25999999999999,41.25420000000002,3.0820042554578753,356.7613793632952,185.13899999999998,0.18431999999999982
55,56,101126-65-2,O=[N+]([O-])c2c(c1Oc3ccc(c(c3(Oc1c(c2Cl)Cl))Cl)Cl)Cl,Training,1,0,114,0.2567074363058496,61.60000000000001,84.73639999999999,2.2721925098216533,839.2419329216751,401.4159999999998,6.759799999999999
56,57,101126-67-4,O=[N+]([O-])c2c(cc1Oc3cc(c(cc3(Oc1c2Cl))Cl)Cl)Cl,Training,0,1,108,0.38485828150454837,61.60000000000001,79.7264,2.178138955208486,793.5573859796995,366.9709999999999,6.1064
57,58,101-14-4,Nc1ccc(cc1Cl)Cc2ccc(N)c(c2)Cl,Training,1,0,88,0.8139845118842203,52.04,74.53480000000002,2.2491822930475696,503.61088041818437,267.159,3.7486000000000015
58,59,101-18-8,Oc1cccc(c1)Nc2ccccc2,Training,0,0,70,0.7528898217460113,32.26,57.83150000000003,2.1930492216170263,411.67672290326936,185.22600000000003,3.1358000000000006
59,60,101-20-2,O=C(Nc1ccc(cc1)Cl)Nc2ccc(c(c2)Cl)Cl,Training,0,0,98,0.7763463610501175,41.13,80.5554,2.0064249016293974,599.3373665151106,315.587,5.290800000000001
60,61,101-25-7,O=NN1CN2CN(N=O)CN(C1)C2,Training,1,1,72,0.5346186054281078,71.82000000000001,43.28100000000002,2.004728924053373,189.07015083569303,186.17499999999998,-0.6280999999999999
61,62,10125-76-5,O=Nc1ccc(cc1)c2ccccc2,Training,1,1,68,0.6516938030483792,29.43,57.33300000000003,2.387553040224219,419.8345342403138,183.21,3.7515000000000027
62,63,101-26-8,O=C(Oc1ccc[n+](c1)C)N(C)C,Training,0,0,70,0.5934152756520555,33.42,47.32900000000003,2.6927851604506556,310.2379407824653,181.21499999999997,0.5714999999999999
63,64,101328-75-0,c2cc1c3c(cn1CCCCC)CC4N(C)CC(=CC4(c3(c2)))C,Training,1,1,122,0.5852907179437932,8.17,98.08300000000006,1.7980049122017288,752.5324966282741,308.469,4.731500000000004
64,65,101328-96-5,O=C1C=CC(=O)C1(Cl)Cl,Training,1,0,48,0.3937628721522415,34.14,33.59100000000001,3.022368876038515,185.0035345171666,164.975,0.8682999999999998
65,66,101-39-3,O=CC(=Cc1ccccc1)C,Training,0,0,56,0.46183318380073934,17.07,46.157000000000025,2.8717118913324144,259.461083124702,146.18899999999996,2.2888
66,67,10147-37-2,O=S(=O)(C(C)C)Cl,Training,1,1,44,0.5115122857637051,34.14,29.90879999999999,4.104668622038273,135.013897004163,142.60699999999997,0.9634
67,68,101489-25-2,O=C1c5c(O)ccc(OC)c5(Oc3c1c(OC)cc2OC4OCCC4(c23)),Training,0,0,134,0.7064975017305469,87.36000000000001,92.48480000000004,1.9853365940542598,1114.7470745012733,356.3300000000001,2.891400000000001
68,69,101489-26-3,O=C1c5c(O)cccc5(Oc2cc3OC4OCCC4(c3(c(O)c12))),Training,0,0,116,0.6202064501190726,89.13000000000001,81.04560000000002,1.933573662239703,1034.8435188267151,312.277,2.579800000000001
69,70,101-54-2,Nc1ccc(cc1)Nc2ccccc2,Training,0,0,70,0.7039159820290822,38.05,60.579100000000025,2.155110851234288,392.42672290326925,184.24200000000002,3.0124000000000013
70,71,10159-46-3,O=P(NC)(N(C)C)N(C)C,Training,1,0,62,0.6152842041788613,35.580000000000005,44.04020000000002,4.404142338903509,133.8284895747849,165.177,0.4370999999999998
71,72,10159-53-2,O=P(O)(N)N(CCCl)CCCl,Training,1,1,68,0.532426749033275,66.55999999999999,47.02570000000002,3.98784198006104,145.02748440752183,221.024,0.8251000000000001
72,73,101-59-7,O=[N+]([O-])c1ccc(cc1)Sc2ccc(N)cc2,Training,1,1,86,0.5120585654200067,69.16,68.07380000000002,2.133752157641889,523.2068217496917,246.29099999999997,3.3282000000000007
73,74,101-61-1,c1cc(ccc1N(C)C)Cc2ccc(cc2)N(C)C,Training,1,1,100,0.8247243489656199,6.48,84.34400000000005,2.0785944729429566,460.46325791126213,254.37699999999998,3.4094000000000024
74,75,10161-33-8,O=C4C=C2C(=C1C=CC3(C)(C(O)CCC3(C1CC2)))CC4,Training,0,0,106,0.7328188415755944,37.3,78.05180000000004,1.8167357787201472,565.9672967528779,270.37199999999996,3.3293000000000017
75,76,101-67-7,c1cc(ccc1Nc2ccc(cc2)CCCCCCCC)CCCCCCCC,Training,0,0,160,0.28012280393542066,12.03,130.32670000000007,1.6583539356489887,568.8683269315035,393.6590000000003,9.236199999999998
76,77,101688-02-2,O=[N+]([O-])c2oc3ccc1cc(ccc1c3(c2))N(CCCl)CCCl,Training,1,1,120,0.36357264865556566,59.52,94.02740000000004,2.0936337050171923,857.0242505614275,353.20500000000004,4.778200000000003
77,78,101-70-2,O(c1ccc(cc1)Nc2ccc(OC)cc2)C,Training,0,0,88,0.8706170092768505,30.49,69.27070000000003,2.0779784523671614,417.0858125246547,229.279,3.447400000000002
78,79,101-72-4,c1ccc(cc1)Nc2ccc(cc2)NC(C)C,Training,0,1,88,0.8139701718558744,24.06,74.92540000000004,2.033638179357826,446.10785282653137,226.323,4.250500000000002
79,80,101-73-5,O(c1ccc(cc1)Nc2ccccc2)C(C)C,Training,0,0,88,0.8440555413656983,21.259999999999998,71.93070000000004,2.0336381793578266,448.10785282653137,227.30700000000002,4.217400000000002
80,81,101-77-9,Nc1ccc(cc1)Cc2ccc(N)cc2,Training,1,1,76,0.7280779620045265,52.04,64.51480000000001,2.1467113756182017,385.5980616534615,198.269,2.4418000000000006
81,82,101-80-4,O(c1ccc(N)cc1)c2ccc(N)cc2,Training,1,1,76,0.7323874464203445,61.269999999999996,61.782800000000016,2.1467113756182017,390.6842279806418,200.241,2.6433
82,83,101821-43-6,N=C(N)c1ccc2c(N)c([nH]c2(c1))C(=N)N,Training,0,0,82,0.31762655452302124,141.55,64.74329999999999,2.717560503106914,594.6202161040718,216.24800000000002,0.3182400000000003
83,84,101821-44-7,N=C(N)c1cc2ccc(cc2([nH]1))Br,Training,0,0,66,0.5171348331797563,65.66,57.0148,2.684752458610774,472.6645918161418,238.088,2.2144700000000004
84,85,101-83-7,N(C1CCCCC1)C2CCCCC2,Training,0,0,76,0.6893241362582988,12.03,56.881700000000045,1.6872141191211394,116.05990292969186,181.32299999999995,3.2414000000000023
85,86,101-84-8,O(c1ccccc1)c2ccccc2,Training,0,1,64,0.6700363845267113,9.23,52.95800000000003,2.1614757505786617,315.89864866417315,170.211,3.478900000000002
86,87,101901-08-0,O=C(O)CC2(OCCc1c3cccc(c3([nH]c12))C(O)C)CC,Training,0,0,118,0.8108045677996577,82.55,82.81030000000003,2.2468117820002096,718.762391620355,303.3580000000001,2.8739000000000017
87,88,101910-34-3,O=C(O)C2N(C(=O)CCS(=O)C)C(c1ccccc1(O))SC2,Training,0,0,120,0.8337728584575216,94.91000000000001,85.12600000000005,2.28546963561906,606.6509224849646,343.4260000000001,1.1879999999999993
88,89,102000-59-9,O=C(O)c1c(N)cccc1(N),Training,1,0,58,0.5123903919361276,89.33999999999999,42.2261,3.318913173486669,276.2420897763861,152.153,0.5492000000000001
89,90,102-01-2,O=C(Nc1ccccc1)CC(=O)C,Training,0,0,68,0.712667276583999,46.17,50.36970000000002,2.504454986849626,305.96060133940625,177.20299999999995,1.6042
90,91,102029-81-2,O=C(O)C(N)C,Training,0,0,36,0.4513521877377077,63.31999999999999,21.2852,3.2575861612334887,59.813537528125096,89.09400000000001,-0.5817999999999999
91,92,102059-18-7,O=C(C=Cc1ccc(cc1)NC(=O)C)c2ccccc2,Training,1,0,100,0.6785469933882977,46.17,80.55220000000003,2.043467260600268,627.799396989072,265.312,3.541100000000002
92,93,102-06-7,N=C(Nc1ccccc1)Nc2ccccc2,Training,1,0,80,0.5275993403910493,47.910000000000004,67.85610000000003,1.9521941477943936,407.6186271235691,211.268,3.1453700000000007
93,94,102-07-8,O=C(Nc1ccccc1)Nc2ccccc2,Training,0,0,80,0.7871951869249773,41.13,65.52540000000003,1.9521941477943936,410.3735146257326,212.25199999999998,3.3306000000000013
94,95,102-08-9,c1ccc(cc1)NC(Nc2ccccc2)=S,Training,0,1,80,0.7692831066170206,24.06,72.72740000000003,1.9521941477943936,410.3735146257326,228.32000000000002,3.4955000000000007
95,96,102-13-6,O=C(OCC(C)C)Cc1ccccc1,Training,0,0,76,0.6847362487409066,26.3,55.94300000000004,2.345166078016039,277.63302033025855,192.258,2.4283
96,97,102-16-9,O=C(OCc1ccccc1)Cc2ccccc2,Training,0,1,86,0.7490673049774552,26.3,66.38400000000004,1.825663184229424,462.79519750366035,226.27499999999998,2.972500000000001
97,98,102234-07-1,O=C1NC3(C(=O)N1CCN2CC2)(CCCCC3),Training,1,1,94,0.5760912419082349,52.42,62.50070000000004,1.6786821579812832,345.65990399546155,237.3029999999999,0.5566999999999993
98,99,10227-50-6,O=C1NCCN1c2nccs2,Training,1,1,58,0.6712986895228401,45.230000000000004,42.85870000000001,2.228732841927499,258.8009288472366,169.20900000000003,0.6726999999999999
99,100,10228-40-7,O=C1c3cc(O)c(O)c(O)c3(C(=O)c2c(O)cc(cc12)C),Training,0,1,106,0.46644582817217317,115.06000000000002,71.14520000000002,2.4150258850154187,834.7879788164704,286.23900000000003,1.5928199999999995
100,101,102-32-9,O=C(O)Cc1ccc(O)c(O)c1,Training,1,1,64,0.5685122883186071,77.76,41.11140000000002,2.8927584746076427,305.92621196610224,168.148,0.7248999999999999
101,102,102408-25-3,n1cccc3c1ccc2nc(N)n(c23)C,Training,1,1,74,0.5978088445050177,56.73,60.42740000000001,2.6328787538085576,654.0413933819901,198.22899999999996,1.7036999999999998
102,103,102408-26-4,n1cccc3c1ccc2c3(nc(NC)n2C),Training,1,1,80,0.6718205008117063,42.74,65.56170000000002,2.5116613331478725,669.141155629221,212.25599999999997,2.1632
103,104,102408-27-5,n1cccc3c1ccc2c3(nc(n2C)N(C)C),Training,1,1,86,0.6375087268670309,33.95,70.34200000000003,2.4695786995930553,697.0234900535517,226.28299999999996,2.1875
104,105,1024-41-5,O=S(=O)(OCc1ccccc1)c2ccc(cc2)C,Training,0,0,94,0.7956657179096723,43.370000000000005,69.59580000000004,2.1061856668834245,601.2471806749168,262.33000000000004,2.900520000000001
105,106,102-50-1,O(c1ccc(N)c(c1)C)C,Training,1,1,54,0.5963360245749295,35.25,42.14340000000001,3.04361805911428,232.69924244622516,137.18200000000002,1.58582
106,107,1025-15-6,O=C1N(C(=O)N(C(=O)N1CC=C)CC=C)CC=C,Training,0,0,96,0.6517643679920405,66.0,69.81300000000002,3.7427964834165097,525.2206142143237,249.26999999999992,-0.27030000000000043
107,108,102-60-3,OC(C)CN(CCN(CC(O)C)CC(O)C)CC(O)C,Training,0,0,122,0.39530084419750455,87.4,79.60320000000006,4.3489258420552614,191.21379302355632,292.42,-0.886399999999997
108,109,10264-12-7,O=C(NCc1ccccc1)CC,Training,0,0,64,0.721751047410741,29.1,48.57970000000003,2.3845358628905795,243.27530899395387,163.21999999999997,1.7127999999999999
109,110,102694-32-6,O=C1C=CC6(O)(c2c(ccc(O)c12)c4ccc(O)c5C(=O)C3OC3C6(c45)),Training,1,1,128,0.6264578396835525,107.36000000000001,88.30739999999999,1.8207134734089951,1113.7698718247893,348.3100000000001,1.7657999999999994
110,111,102-70-5,C=CCN(CC=C)CC=C,Training,0,0,56,0.5048815026629604,3.24,47.03100000000003,3.5761876073373,92.12223629333103,137.22599999999997,1.8464
111,112,102-71-6,OCCN(CCO)CCO,Training,0,0,62,0.419530358360434,63.93000000000001,37.6974,3.2950821163049606,55.74860596185443,149.19,-1.734699999999999
112,113,102-77-2,n2c1ccccc1sc2SN3CCOCC3,Training,0,0,84,0.7672832252756947,25.360000000000003,67.86900000000003,1.7778971173782279,446.544227692605,252.36399999999995,2.635600000000001
113,114,102791-32-2,O=C1C(=O)c4c3c(ccc2cccc1c23)ccc4[N+](=O)[O-],Training,1,1,100,0.23178569195367518,77.28,80.52640000000004,2.5310616774416803,1150.120340067882,277.235,2.6504000000000003
114,115,102791-33-3,O=C1Oc3ccc(c4ccc2cccc1c2c34)[N+](=O)[O-],Training,1,1,96,0.22851940446954344,73.35,75.33640000000003,2.4291738519127923,1048.2324472969392,265.224,3.445400000000001
115,116,102791-34-4,O=C1Oc4c(ccc3ccc2cccc1c2c34)[N+](=O)[O-],Training,1,1,96,0.22851940446954344,73.35,75.33640000000003,2.447328886309947,1048.2324472969392,265.224,3.445400000000001
116,117,102-81-8,OCCN(CCCC)CCCC,Training,0,0,74,0.6055825906755311,23.47,53.34180000000004,3.396054517491409,77.9077646698008,173.29999999999995,1.8808999999999998
117,118,102822-04-8,O=C1C(=O)c3ccc(c4ccc2cccc1c2c34)[N+](=O)[O-],Training,1,1,100,0.23178569195367518,77.28,80.52640000000004,2.4959897167107656,1150.120340067882,277.235,2.650400000000001
118,119,102-82-9,N(CCCC)(CCCC)CCCC,Training,0,0,80,0.5293542389612637,3.24,61.16400000000006,3.467990238339422,72.1057163358342,185.35499999999996,3.6887000000000025
119,120,10285-07-1,O=C(OCC1=CCN2CCC(O)C12)C(O)(C(O)C)C(C)C,Training,0,0,120,0.4757615276714746,90.23,76.49540000000005,1.9814996003205847,423.7799140607784,299.3670000000001,-0.3272999999999999
120,121,102859-52-9,O=[N+]([O-])C5=Cc1ccc2ccc3cccc4cc5(c1c2c34),Training,1,1,98,0.28659415007200517,43.14,85.01140000000002,2.1435902476060824,1108.564552665219,271.27500000000003,4.672200000000002
121,122,102873-32-5,O=[N+]([O-])c1cccc(c1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],Training,1,1,106,0.6275067780099787,129.42000000000002,71.84120000000001,2.6285648602234875,758.4080255098044,289.20300000000003,3.0782000000000016
122,123,102877-14-5,n1c3cccc(N)c3(nc2c1cccc2(N)),Training,0,1,78,0.43881967405074745,77.82,65.86880000000001,2.546234125072645,633.9788965680244,210.24,1.9473999999999998
123,124,102-96-5,O=[N+]([O-])C=Cc1ccccc1,Training,1,1,56,0.47595991846661523,43.14,42.47040000000002,2.7217735540687813,266.6803640735756,149.149,1.934
124,125,1030-27-9,O=C(C=Cc1ccc(cc1)N(C)C)c2ccccc2,Training,0,0,96,0.6103997946694658,20.310000000000002,80.57550000000005,2.083872761993923,567.9708770561793,251.329,3.6487000000000025
125,126,103088-83-1,O=C3C=Cc2ccc1c4ccccc4(ccc1c2C3(=O)),Training,1,0,94,0.4540836879842761,34.14,79.82550000000005,2.207579032409336,932.7045318677233,258.276,3.771600000000002
126,127,10312-83-1,O=CCOC,Training,1,0,30,0.42498870656448245,26.3,17.939999999999998,2.4017152226171965,26.07403392114697,74.079,-0.1683
127,128,103139-94-2,n1cc(nc3c1c(cc2c3(nc(N)n2C))C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.617295969760575,741.5606544292406,227.27099999999996,1.7155399999999998
128,129,103-17-3,c1cc(ccc1CSc2ccc(cc2)Cl)Cl,Training,0,0,82,0.6824091271766841,0.0,72.46500000000003,1.9660146345787244,402.8637396214057,269.196,5.285700000000002
129,130,10318-26-0,OC(CBr)C(O)C(O)C(O)CBr,Training,1,0,74,0.5024317032601966,80.92,51.61520000000003,3.9851644508585786,110.11571282193984,307.966,-0.7802000000000002
130,131,103-30-0,c1ccc(cc1)C=Cc2ccccc2,Training,0,1,68,0.6155243653321553,0.0,61.81200000000003,2.159341417811232,357.0681482751901,180.24999999999997,3.857000000000003
131,132,103-33-3,N(=Nc1ccccc1)c2ccccc2,Training,1,1,68,0.624436588313827,24.72,57.06000000000003,2.159341417811232,365.35156717534267,182.226,4.102000000000002
132,133,103-34-4,O1CCN(CC1)SSN2CCOCC2,Training,0,1,82,0.5323551736217597,24.94,59.96600000000004,1.5986594573645954,143.42026896072971,236.36199999999994,0.8622000000000001
133,134,10335-79-2,O=C(NO)c1ccc2ccccc2(c1),Training,1,1,70,0.5292562789761345,49.33,53.20070000000002,2.5643169753144908,479.42615539699864,187.198,1.9588
134,135,103369-09-1,O=C(OCNC(=O)c1ccc(cc1)Cl)C,Training,0,0,80,0.6303269807792716,55.4,55.55120000000002,2.4676855549266916,361.43517967814273,227.647,1.5904
135,136,103393-70-0,c1ccc2c(c1)c4cccc3cc(cc2c34)CCl,Training,1,1,86,0.40612091588278265,0.0,77.93500000000003,2.2236104356560897,771.6621453127873,250.72799999999995,5.226000000000003
136,137,103393-71-1,c2cc1cccc4c1c(c2)c3cccc(c34)CCl,Training,1,1,86,0.4061209158827826,0.0,77.93500000000003,2.242019632535894,766.4121453127873,250.72799999999995,5.2260000000000035
137,138,103393-72-2,c1cc2cccc3c4cc(ccc4(c(c1)c23))CCl,Training,1,1,86,0.40612091588278265,0.0,77.93500000000002,2.1687428088046565,766.4121453127873,250.72799999999995,5.226000000000003
138,139,103395-25-1,c1ccc2c(c1)c4cccc3ccc(c2c34)CCl,Training,1,1,86,0.40612091588278265,0.0,77.93500000000003,2.2726566024283628,771.6621453127873,250.72799999999995,5.226000000000003
139,140,1034-41-9,OC1C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,118,0.4969842208934582,20.23,89.1158,2.0590489343338434,592.7495655953874,492.65499999999986,4.41
140,141,103-50-4,O(Cc1ccccc1)Cc2ccccc2,Training,0,1,76,0.7312006902877912,9.23,61.37700000000004,1.8095807579695855,341.09815896246135,198.265,3.403400000000002
141,142,10353-53-4,O1CC1CCC=C,Training,1,0,40,0.3831949153801855,12.53,29.170999999999985,1.8810991260610028,64.58027134782355,98.145,1.3514
142,143,10353-98-7,O=[N+]([O-])c3ccc2cccc1C=Cc3(c12),Training,1,1,72,0.44364345734795796,43.14,59.530400000000014,2.4990404615461075,614.2933833093067,197.19299999999998,3.2318000000000016
143,144,10353-99-8,O=[N+]([O-])c3ccc2C=Cc1cccc3(c12),Training,1,1,72,0.44364345734795796,43.14,59.53040000000003,2.5152130326082305,602.0433833093068,197.19299999999998,3.2318000000000007
144,145,103630-35-9,O=C2C(=CC1C(C(=C)CCC1(C(=C)C))C=3C(=O)C(O)(C)CC2=3)C,Training,0,0,122,0.7557974855087419,54.370000000000005,89.69580000000003,2.2119683598445037,702.3984307720725,312.40900000000005,3.310500000000002
145,146,103667-52-3,O=C2C(=CC1C(C(=C)CCC1(C(=C)C))C=3C(=O)C(C)CC2=3)C,Training,0,0,116,0.6797137989176765,34.14,88.23600000000003,2.1945873971345873,659.1947291470714,296.41,4.195600000000003
146,147,103-69-5,c1ccc(cc1)NCC,Training,0,0,48,0.6315618337185989,12.03,40.60570000000001,2.61489994009295,157.4784207656209,121.18299999999998,2.1183999999999994
147,148,103-70-8,O=CNc1ccccc1,Training,0,0,46,0.5860752448837414,29.1,36.12870000000001,2.719528532842932,183.367456039361,121.13899999999995,1.2549
148,149,10373-78-1,O=C1C(=O)C2(C)(CCC1C2(C)(C)),Training,0,0,66,0.5118848508376579,34.14,44.62600000000002,2.577440865223919,277.5631667771794,166.22,1.5806999999999998
149,150,103748-25-0,n1c(N)n(c2ccc(cc12)Cl)C,Training,1,0,62,0.6738567746938119,43.839999999999996,50.13640000000001,2.8681725874822224,433.04074784352395,181.62599999999998,1.8089
150,151,103-76-4,OCCN1CCNCC1,Training,0,0,54,0.4970235014561331,35.5,36.3955,2.0778607554610558,68.70322440423766,130.191,-1.116099999999999
151,152,103-80-0,O=C(Cc1ccccc1)Cl,Training,1,1,52,0.5958719737659645,17.07,41.00600000000002,2.6742416022951265,217.9590174505521,154.59599999999995,1.9945
152,153,103-83-3,c1ccc(cc1)CN(C)C,Training,0,0,54,0.5968214218758864,3.24,43.83300000000003,2.5872871851548136,179.17957141667623,135.20999999999998,1.7482
153,154,103-84-4,O=C(Nc1ccccc1)C,Training,0,1,52,0.6227994751052723,29.1,40.74570000000002,2.6742416022951265,217.9590174505521,135.16599999999997,1.645
154,155,103-85-5,NC(Nc1ccccc1)=S,Training,0,1,52,0.5963188254322657,38.05,46.85010000000001,2.6742416022951265,220.30753299614886,152.22199999999995,1.3420999999999998
155,156,10387-13-0,c1ccc3c(c1)c(c2ccccc2c3CCl)CCl,Training,1,1,90,0.42940063353586116,0.0,80.56800000000004,2.6091802814355476,597.6907676659782,275.17799999999994,5.470600000000003
156,157,103878-84-8,O=C(NCCN)c1ncc(cc1)Cl,Training,0,0,70,0.7417856468020115,68.01,50.63460000000001,2.6111712506381335,285.94554276161324,199.64100000000002,0.4234999999999999
157,158,103-89-9,O=C(Nc1ccc(cc1)C)C,Training,1,0,58,0.6492858960302428,29.1,45.48270000000002,2.736298072105655,250.77017257091026,149.19299999999996,1.95342
158,159,103-90-2,O=C(Nc1ccc(O)cc1)C,Training,0,0,58,0.5950261967780848,49.33,42.41050000000002,2.736298072105655,253.29949758389105,151.16499999999996,1.3505999999999998
159,160,103942-97-8,O=C(NCCN(C)C)c2cccc1nc3ccccc3(nc12),Training,1,1,112,0.7484696072543549,58.120000000000005,87.93120000000005,1.9830656319339797,829.1214179191102,294.35800000000006,2.0744
160,161,103946-55-0,O(CC1CCC2OC2(C1))CC3CCC4OC4(C3),Training,1,0,96,0.7036847453038864,34.29,62.82300000000005,1.153872321890703,265.19190960768503,238.32699999999994,2.138
161,162,10396-63-1,O=[N+]([O-])c1ccc(cc1)NC2OCC(O)C(O)C2(O),Training,0,1,104,0.42847736609824066,125.09000000000002,64.47950000000003,2.0250296944126527,451.0035618184145,270.241,-0.5543000000000002
162,163,10396-68-6,O=C(O)c1ccc(cc1)NC2OCC(O)C(O)C2(O),Training,0,1,104,0.48880792611362556,119.25000000000001,64.78440000000003,2.0250296944126527,448.0377596147709,269.253,-0.7643000000000002
163,164,103978-08-1,O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))c3ccc(O)cc3)CC,Training,1,0,128,0.7627142972319837,79.53,87.85810000000001,2.443447578596171,1055.5896194840052,345.3010000000001,3.370400000000001
164,165,104-03-0,O=C(O)Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,68,0.561114046056985,80.44,44.436200000000014,2.809454194164694,330.5021927396972,181.147,1.2219
165,166,104-04-1,O=C(Nc1ccc(cc1)[N+](=O)[O-])C,Training,0,1,68,0.553944981886506,72.24,47.400100000000016,2.809454194164694,331.74730523753374,180.16299999999995,1.5532
166,167,104145-44-0,O=C(OC)c4nc(c1nc2C(=O)C=CC(=O)c2(cc1))c5[nH]c3ccccc3c5(c4),Training,1,1,140,0.5316888877726054,102.00999999999999,105.9712,1.8278129024858867,1398.2244989520698,383.3630000000001,3.499900000000002
167,168,104226-21-3,OCCN(c2ccc(N=Nc1ccc(N)cc1)c(c2)C)CCO,Training,0,0,122,0.5408004567867669,94.44,92.59400000000004,2.162150236104716,650.142985076309,314.38900000000007,2.7836200000000013
168,169,104-28-9,O=C(OCCOCC)C=Cc1ccc(OC)cc1,Training,0,0,98,0.42291450465638253,44.760000000000005,69.48000000000005,2.3520273849290265,381.2853943754878,250.294,2.2881
169,170,104-40-5,Oc1ccc(cc1)CCCCCCCCC,Training,0,0,90,0.6302981060564835,20.23,69.80380000000005,2.0056365114558234,263.2683698322741,220.3559999999999,4.685300000000003
170,171,10443-65-9,O=C(O)C(=C)Br,Training,0,1,34,0.5667275944728185,37.3,25.702799999999996,3.567703455043203,74.79398751947123,150.959,0.9796
171,172,104-46-1,O(c1ccc(cc1)C=CC)C,Training,0,0,58,0.6262155548658499,9.23,47.70200000000003,2.8240417350315044,233.55461928814677,148.20499999999998,2.728300000000001
172,173,104485-01-0,O=C(OC2CCCCC2(N1CCCC1))Nc3cccc(OCCCCC)c3,Training,0,0,150,0.6346118372073134,50.8,108.41670000000008,1.50139610176085,586.6755513969889,374.5250000000002,5.211100000000005
173,174,104-49-4,O=C=Nc1ccc(N=C=O)cc1,Training,0,1,58,0.4871304186265452,58.86,42.00500000000001,2.9922296269104036,320.1491796772766,160.13199999999998,1.6212
174,175,104499-47-0,n1ccccc1N(Cc2ccc(OC)cc2)CCNC,Training,0,0,106,0.8383439742599489,37.39,82.20770000000005,2.10016499137688,498.8902512890571,271.36400000000003,2.3162000000000003
175,176,104527-49-3,O=[N+]([O-])c1ccc(cc1)C2OCC3(N2C(OC3)c4ccc(cc4)[N+](=O)[O-])(CO),Training,1,1,146,0.6111962177634012,128.21,95.23460000000006,1.6741313039121626,830.9001751723298,387.34800000000007,2.2939000000000003
176,177,104535-30-0,O=[N+]([O-])c1cc(N)cc(c1(N))CCO,Training,1,0,76,0.3657131864374206,115.41,52.711000000000006,3.2444829083109483,365.0942913293866,197.19399999999996,0.2940000000000001
177,178,104535-31-1,O=[N+]([O-])c1cc(N)cc(c1(N))CC(O)C,Training,0,1,82,0.3860265640438087,115.41,57.30600000000001,3.2175466622571047,390.43411358111575,211.22099999999998,0.6825000000000001
178,179,10453-89-1,O=C(O)C1C(C=C(C)C)C1(C)(C),Training,0,0,68,0.6422782158345622,37.3,47.82780000000003,2.734057611425266,234.2231344031171,168.236,2.3094
179,180,104-54-1,OCC=Cc1ccccc1,Training,0,0,52,0.6522100515394803,20.23,42.56180000000003,2.6706454809601627,201.22806798157623,134.178,1.6921
180,181,104671-59-2,O=C(ONC(=O)C)NC,Training,1,1,52,0.432036919871015,67.42999999999999,29.3574,3.2762115375101843,122.9811553790729,132.119,-0.6065
181,182,104-67-6,O=C1OC(CC1)CCCCCCC,Training,0,0,76,0.4682009755951634,26.3,52.490000000000045,1.9095004791097154,154.16926858274718,184.27899999999997,3.052500000000002
182,183,10474-14-3,CC(CCl)(CBr)Br,Training,0,0,44,0.6611253433339758,0.0,41.84600000000002,3.3604351426960584,47.65148445440323,250.361,2.7737000000000016
183,184,104775-36-2,O=C(NC)c1cccc(c1)NCC(=O)NCCc2ccc(OC)c(OC)c2,Training,0,0,144,0.6258978349113092,88.69000000000001,104.58160000000004,1.7905902034764276,792.5463332771561,371.4370000000001,1.8341999999999992
184,185,104-78-9,NCCCN(CC)CC,Training,0,0,56,0.592630754346356,29.259999999999998,41.45940000000001,3.0922461946023914,50.87784055857758,130.23499999999999,0.677
185,186,104789-46-0,O=C(NCCCl)SC=2NC=NC1=NC=NC1=2,Training,1,1,84,0.49258048423812867,83.56,60.775400000000005,2.096622402547189,461.72224824924274,257.7060000000001,1.345
186,187,104-82-5,c1cc(ccc1C)CCl,Training,0,1,48,0.5265778497260735,0.0,40.73600000000002,2.881555877646136,176.26405299160075,140.613,2.7338200000000006
187,188,104-83-6,c1cc(ccc1CCl)Cl,Training,0,0,48,0.5548481540537997,0.0,41.009000000000015,2.881555877646136,178.61256853719752,161.031,3.078800000000001
188,189,104-85-8,N#Cc1ccc(cc1)C,Training,0,0,44,0.5085022668084197,23.79,35.894000000000005,3.0560383962272613,227.73970244066405,117.15099999999997,1.8667
189,190,104-87-0,O=Cc1ccc(cc1)C,Training,0,0,46,0.5163635148900696,17.07,36.566500000000005,3.0097819477865997,198.31254955650078,120.15099999999997,1.80752
190,191,104-88-1,O=Cc1ccc(cc1)Cl,Training,0,0,46,0.5466495888095015,17.07,36.839500000000015,3.0097819477865997,202.66106510209755,140.56899999999996,2.1525
191,192,104-90-5,n1cc(ccc1C)CC,Training,0,0,48,0.5530661857438417,12.89,38.352000000000004,2.881555877646136,176.26405299160075,121.18299999999999,1.95242
192,193,104-91-6,O=Nc1ccc(O)cc1,Training,1,1,46,0.5784636534219736,49.66,33.561800000000005,3.0097819477866,204.80277455217384,123.11099999999996,1.7900999999999998
193,194,104-94-9,O(c1ccc(N)cc1)C,Training,1,1,48,0.5706913849970715,35.25,37.40640000000001,2.8815558776461367,180.61256853719752,123.155,1.2774
194,195,104953-00-6,N#Cc1ccc(cc1)C2(OC2)(C),Training,1,1,60,0.5856549580920977,36.32,44.46100000000003,2.3232363893708907,329.85136648468745,159.18799999999996,1.80368
195,196,104-98-3,O=C(O)C=Cc1nc[nH]c1,Training,0,0,52,0.5848387206934303,65.97999999999999,35.2575,2.6373377790142882,238.26031184741805,138.126,0.5075
196,197,105052-38-8,O=[N+]([O-])C=1Oc2cccc3cccc(C=1)c23,Training,1,1,78,0.5402311834179383,52.370000000000005,59.547400000000025,2.3570573211299033,625.9465195591841,213.19199999999998,2.8073000000000006
197,198,105052-39-9,O=[N+]([O-])C=1Oc2cccc3c(OC)ccc(C=1)c23,Training,1,1,90,0.600646223459693,61.60000000000001,66.09940000000003,2.3483433180727205,690.6958769430112,243.21799999999996,2.815900000000001
198,199,10510-77-7,n2c1ccccc1[n+](c3ccccc23)CC,Training,1,1,78,0.44453733700130615,16.77,65.11800000000004,2.562614287594415,605.004394846954,209.272,2.695400000000001
199,200,105-13-5,OCc1ccc(OC)cc1,Training,0,0,54,0.664708696108545,29.46,38.91680000000001,2.7972512629697874,167.91749419417292,138.166,1.1875
200,201,105149-00-6,O=C1OCC4(C(=C1)C(=CC3C4(CCC2(C)(C3(CCC2(OC(=O)C)(C(=O)C)))))Cl)(C),Training,0,0,152,0.6492840414760508,69.67,103.30800000000005,1.7900315303594403,828.7837481432015,406.9060000000001,3.9456000000000033
201,202,10517-47-2,O=C(c1ccc(cc1)NO)C,Training,1,1,58,0.4991604132928885,49.33,41.85570000000001,2.9138015626758045,253.2994975838911,151.165,1.6903
202,203,105361-85-1,ONc1cccc(c1)c2ccccc2,Training,0,1,70,0.7042156722210636,32.26,57.28720000000002,2.420313248582622,411.67672290326936,185.226,3.154700000000001
203,204,105361-86-2,O=Nc1cccc(c1)c2ccccc2,Training,1,1,68,0.6516938030483792,29.43,57.33300000000003,2.4686136159304835,437.08453424031387,183.21,3.751500000000002
204,205,105-36-2,O=C(OCC)CBr,Training,1,1,42,0.4515303629632951,26.3,30.42699999999999,3.002590528674132,62.710134480364864,167.002,0.9444
205,206,105-39-5,O=C(OCC)CCl,Training,0,0,42,0.3999271457801528,26.3,27.35299999999999,3.002590528674132,62.710134480364864,122.551,0.7883
206,207,10540-29-1,O(c1ccc(cc1)C(c2ccccc2)=C(c3ccccc3)CC)CCN(C)C,Training,0,0,144,0.45057267899667724,12.47,119.58200000000006,1.9959473772927907,880.7355335102349,371.5240000000002,5.996100000000007
207,208,105427-00-7,O=C(NCc1ccccc1)C2(OC2)(C),Training,1,0,74,0.7265601057746877,41.63,52.64570000000003,1.8593906517377266,330.4005850098227,191.22999999999996,1.0917
208,209,105427-01-8,O=C(Nc1ccccc1)C2(OC2)(C),Training,1,0,68,0.6938519319066628,41.63,49.42870000000003,2.027999373291059,316.9564475396343,177.20299999999995,1.414
209,210,105427-02-9,O=C(NCc1ccccc1)C2OC2,Training,1,1,68,0.6904301372479961,41.63,48.02870000000003,1.8182927956459667,293.05287234873583,177.20299999999997,0.7015999999999998
210,211,105427-03-0,O=C(Nc1ccccc1)C2OC2,Training,1,0,62,0.6612581451522109,41.63,44.81170000000002,1.9832053371877547,279.8398264257791,163.17599999999996,1.0239
211,212,105427-04-1,O=C(OCC)CNC(=O)C(C)(C)Br,Training,0,1,76,0.5954521486947418,55.4,52.64870000000003,3.7743609540839014,198.05604504938486,252.10799999999998,0.8391999999999997
212,213,105-45-3,O=C(OC)CC(=O)C,Training,0,0,46,0.3804020841804368,43.370000000000005,27.313999999999986,3.3954996118673995,106.24140984101263,116.11599999999999,0.13849999999999996
213,214,105453-63-2,OC5C=Cc4ccc3cc2c(ccc1ccccc12)cc3c4C5(O),Training,1,1,116,0.3687876113423682,40.46,98.96060000000004,1.917328582231572,1140.9076069909265,312.36800000000005,4.567300000000004
214,215,105453-64-3,OC3C=Cc2c4cc5ccc1ccccc1c5(cc4(ccc2C3(O))),Training,1,1,116,0.3687876113423682,40.46,98.96060000000003,1.8937466670100307,1140.9076069909265,312.36800000000005,4.567300000000004
215,216,105453-67-6,OC3c5ccccc5(c2cc4ccc1ccccc1c4(cc2C3(O))),Training,1,0,116,0.4603972435110138,40.46,96.80960000000003,1.9049577457942644,1097.5216158060127,312.36800000000005,4.740400000000004
216,217,105467-67-2,Oc5cccc3c5(ccc2nc4ccc1ccccc1c4(cc23)),Training,0,1,108,0.30633001158814943,33.120000000000005,95.92580000000004,2.0410426672611326,1224.3291507972608,295.34100000000007,5.400000000000003
217,218,105467-73-0,OC4c3ccc2nc6ccc1ccccc1c6(cc2c3C5OC5(C4(O))),Training,1,1,122,0.2947796237914451,65.88000000000001,95.33560000000001,1.7469841452895,1186.0293815265875,329.3550000000001,3.3890000000000033
218,219,105467-77-4,n2c5ccc1ccccc1c5(cc3c2ccc4c3CCCC4),Training,1,1,106,0.3100037855577425,12.89,93.39700000000005,1.9505918604085075,1030.020444372338,283.374,5.4200000000000035
219,220,105-48-6,O=C(OC(C)C)CCl,Training,0,0,48,0.4210140405113386,26.3,31.94799999999999,3.2455794433140848,80.49785513558373,136.578,1.1767999999999998
220,221,10549-22-1,O=[N+]([O-])c2cc4c3c1c(cccc1CCc3(c2))CC4,Training,1,1,94,0.5750988949883712,43.14,73.34840000000003,2.0519221892649933,671.4291395308572,251.28499999999994,3.4590000000000014
221,222,105-54-4,O=C(OCC)CCC,Training,0,0,48,0.5200986676423002,26.3,31.540999999999983,3.0551722039096187,60.92878689342031,116.16,1.3496000000000001
222,223,105553-32-0,O=NN(N(C(=O)C(=NO)C(=O)C)c1ccccc1)C,Training,1,0,100,0.2804192701121254,102.64000000000001,67.38850000000002,3.2288307023647924,514.6862873795745,264.24100000000004,0.9670000000000001
223,224,105-55-5,N(C(NCC)=S)CC,Training,0,0,48,0.5346907514562121,24.06,39.951400000000014,3.0551722039096187,64.82892142331043,132.23200000000003,0.49029999999999996
224,225,105579-74-6,O=C6c1c(O)ccc3c1C(c4ccc(O)c5C(=O)C2OC2C3c45)C7OC67,Training,1,1,128,0.7017759390993352,99.66,85.8826,1.6334905726930098,1014.4656340307563,348.31000000000006,1.6023999999999998
225,226,105-58-8,O=C(OCC)OCC,Training,0,0,48,0.5105361098562152,35.53,28.647999999999985,3.0551722039096187,62.07403392114697,118.13199999999999,1.1794
226,227,105-59-9,OCCN(C)CCO,Training,0,0,50,0.49360478334009367,43.7,31.668599999999984,2.919612641438553,43.693328434369654,119.16399999999999,-1.0972
227,228,105-60-2,O=C1NCCCCC1,Training,0,0,46,0.4913649755761193,29.1,31.477699999999988,2.26669651519302,80.52932501298082,113.16000000000001,0.6765999999999999
228,229,105650-23-5,n1cc(cc2c1nc(N)n2C)c3ccccc3,Training,1,1,84,0.6891226462962029,56.73,68.35740000000001,2.22974464081586,670.4522523288842,224.26700000000002,2.2175000000000002
229,230,10567-95-0,n2c1ccccc1c(c3cc(c4ccccc4(c23))C)C,Training,1,1,96,0.3130929426158614,12.89,86.22900000000004,2.340399397279029,961.2867569201643,257.33599999999996,5.158040000000003
230,231,105708-67-6,O=C(OC5c4ccc1ccc2cccc3cc(c4(c1c23))C5)C,Training,1,1,106,0.3728430960435233,26.3,88.35700000000004,1.9597771319606079,1061.5798626920148,286.33000000000004,4.744300000000003
231,232,105708-68-7,O=C(OC5c4cc3cccc2ccc1ccc(c4(c1c23))C5)C,Training,1,1,106,0.3728430960435233,26.3,88.35700000000006,1.9804576644696488,1061.5798626920148,286.33000000000004,4.744300000000003
232,233,105708-73-4,O=C(OCc6c5cccc4ccc3cc2cccc1ccc6(c(c12)c3c45))C,Training,1,1,128,0.20577443900978054,26.3,111.81400000000005,1.9468405538741984,1493.1278470428817,348.4010000000001,6.391300000000004
233,234,105708-74-5,c2cc1ccc6c5c1c(c2)cc4ccc3cccc(c3c45)c6CBr,Training,1,1,112,0.16299915280522106,0.0,108.97500000000004,2.1357537160139124,1377.3195162601621,369.2610000000001,7.223100000000004
234,235,105708-79-0,O=C(OCc4ccc1ccc2cccc3ccc4(c1c23))C,Training,1,1,102,0.3927396928654263,26.3,85.61600000000006,2.077001085317073,953.4016375951189,274.319,4.647100000000003
235,236,105708-80-3,OCc2c4ccccc4(cc1c3ccccc3(ccc12)),Training,1,1,96,0.38936317657885655,20.23,84.88280000000005,2.3005272171141313,937.9563134380709,258.32,4.638500000000003
236,237,105735-71-5,O=[N+]([O-])c4ccc2c1cccc(c1c3cccc4(c23))[N+](=O)[O-],Training,1,1,106,0.4067617049069634,86.28,81.68680000000003,2.1992405068369867,994.8475196627456,292.25,4.303600000000002
237,238,105-74-8,O=C(OOC(=O)CCCCCCCCCCC)CCCCCCCCCCC,Training,0,0,166,0.11904454617977689,52.6,115.8720000000001,3.3171020835488734,320.51431100532824,398.6280000000003,7.829600000000009
238,239,105752-67-8,O=[N+]([O-])c2ccc1c(cccc1C)c2,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.732492783847405,505.61373284730047,187.19799999999998,3.056420000000001
239,240,105-76-0,O=C(OCCCC)C=CC(=O)OCCCC,Training,0,0,92,0.36296788447234146,52.60000000000001,60.87400000000004,3.6282159297250254,209.17325948008235,228.28799999999993,2.2291999999999996
240,241,105777-13-7,OC4C=CC=3c2cccc1cccc(c12)C=3C4(O),Training,1,1,88,0.7368175587119818,40.46,71.91560000000003,2.126319656219928,719.7044220738593,236.26999999999998,2.3556000000000012
241,242,105801-28-3,O=CN(O)c2ccc(Oc1ccc(cc1)Cl)cc2,Training,1,1,92,0.5218646280289114,49.77000000000001,68.29750000000003,2.103421706554796,524.9375496450537,263.68,3.484300000000002
242,243,105802-11-7,O=[N+]([O-])c3c4ccccc4(c2ccc1ccccc1c2c3C),Training,1,1,106,0.2684268063762505,43.14,90.35140000000006,2.388218925075388,1067.0493063390882,287.31800000000004,5.362820000000004
243,244,105836-99-5,O=[N+]([O-])c1ccc2nc3c(nc2(c1))cccc3[N+](=O)[O-],Training,1,1,98,0.4015305561084459,112.06,70.35280000000002,2.363729391973637,877.0900089999907,270.204,2.5994
244,245,105837-00-1,O=[N+]([O-])c1ccc2nc3ccc(cc3(nc2(c1)))[N+](=O)[O-],Training,1,1,98,0.4015305561084459,112.06,70.35280000000002,2.2913137074445955,808.8400089999907,270.204,2.599400000000001
245,246,105-87-3,O=C(OCC=C(C)CCC=C(C)C)C,Training,0,0,80,0.49814402161353755,26.3,59.05500000000004,3.670448527133007,232.70628424348942,196.29,3.242200000000002
246,247,105928-88-9,[N-]=[N+]=NCC(N)C(=O)O,Training,1,1,50,0.3105471243606218,112.08,29.6242,3.625776899989996,149.8917375627406,130.107,-0.29140000000000016
247,248,105-95-3,O=C1OCCOC(=O)CCCCCCCCCCC1,Training,0,0,110,0.6331610373197498,52.6,72.70500000000006,2.216244891666003,236.8711889381276,270.3689999999999,3.377500000000002
248,249,10595-95-6,O=NN(C)CC,Training,1,1,36,0.36587093451128433,32.67,24.09899999999999,2.964900494759057,46.05785641096993,88.11,0.6195
249,250,106-02-5,O=C1OCCCCCCCCCCCCCC1,Training,0,0,100,0.577687148559785,26.3,70.98000000000006,2.1124110421554065,171.36084112383594,240.3869999999999,4.614500000000005
250,251,10605-21-7,O=C(OC)Nc1nc2ccccc2([nH]1),Training,1,1,72,0.7209846494716929,67.00999999999999,52.12140000000001,2.3104906039484137,430.77993566168885,191.19000000000003,1.7411999999999999
251,252,106063-42-7,Oc4ccc(Nc2c3ccccc3(nc1ccccc12))c(OC)c4,Training,1,1,118,0.4190700637915765,54.379999999999995,97.19050000000003,1.9728229311699044,990.0733342877128,316.3600000000001,4.845800000000002
252,253,106-22-9,OCCC(C)CCC=C(C)C,Training,0,0,66,0.6067463726043824,20.23,49.531800000000025,3.3063817487883043,112.04118472439221,156.269,2.7513000000000014
253,254,106-23-0,O=CCC(C)CCC=C(C)C,Training,0,0,64,0.43926873406536626,17.07,48.510000000000026,3.3763573626850505,131.8082034586482,154.253,2.9579000000000013
254,255,106-24-1,OCC=C(C)CCC=C(C)C,Training,0,0,64,0.6171312932317708,20.23,49.50780000000003,3.5443874313708488,150.25571236699292,154.253,2.671400000000001
255,256,106264-79-3,Nc1c(cc(c(N)c1C)SC)SC,Training,1,1,72,0.5867197283677916,52.04,63.56580000000002,3.3617208875512845,295.6310072666452,214.359,2.6032200000000003
256,257,106-27-4,O=C(OCCC(C)C)CCC,Training,0,0,66,0.5740773887103612,26.3,45.32200000000002,3.1727643828864744,108.13036060964235,158.24099999999996,2.375800000000001
257,258,106-30-9,O=C(OCC)CCCCCC,Training,0,0,66,0.4383150695699537,26.3,45.39200000000002,3.040425665876032,99.73585546369786,158.24099999999999,2.5199000000000007
258,259,106323-85-7,O=[N+]([O-])c2ccc(c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])c(c2)[N+](=O)[O-],Training,1,1,122,0.5919835154052303,172.56,78.49560000000001,2.6993651761246995,894.6217533944307,334.20000000000005,2.9864000000000015
259,260,106-38-7,c1cc(ccc1C)Br,Training,0,0,42,0.5624635581750883,0.0,38.87900000000001,3.032455532033676,143.24662946459569,171.03699999999998,2.7575200000000013
260,261,106-39-8,c1cc(ccc1Cl)Br,Training,0,0,42,0.5910745276514103,0.0,39.15200000000001,3.032455532033676,147.38833891467198,191.45499999999998,3.102500000000001
261,262,106400-44-6,O=C(O)C(N)CCSC(=CCl)Cl,Training,1,1,70,0.7553341681193816,63.31999999999999,52.47520000000001,3.500683694124545,186.38689879982144,230.116,1.7981000000000003
262,263,106-40-1,Nc1ccc(cc1)Br,Training,0,1,42,0.5949453623603693,26.02,38.55440000000001,3.0324555320336755,147.38833891467198,172.02499999999998,2.0313
263,264,106-42-3,c1cc(ccc1C)C,Training,0,0,42,0.47575768534032103,0.0,35.916,3.032455532033676,138.89811391899892,106.16799999999998,2.30344
264,265,106428-28-8,O=C(O)C4(C)(CCCC2(C)(C4(CCC13(C(=O)C(=C)C(O)(CCC12)C3)))),Training,1,0,132,0.7223277457581896,74.6,89.29560000000004,1.8043769971774888,654.0242893900121,332.4400000000001,3.3340000000000023
265,266,106-43-4,c1cc(ccc1C)Cl,Training,0,0,42,0.5015016660067645,0.0,36.189,3.032455532033676,143.24662946459569,126.58599999999998,2.6484200000000007
266,267,106-44-5,Oc1ccc(cc1)C,Training,0,0,42,0.5359354364287862,20.23,32.843799999999995,3.0324555320336755,143.24662946459569,108.13999999999999,1.7006199999999998
267,268,106-46-7,c1cc(ccc1Cl)Cl,Training,0,0,42,0.5285863388321962,0.0,36.46200000000001,3.032455532033676,145.38833891467198,147.004,2.9934000000000003
268,269,106-47-8,Nc1ccc(cc1)Cl,Training,1,0,42,0.5297860823199099,26.02,35.86440000000002,3.0324555320336755,147.38833891467198,127.574,1.9222
269,270,106532-60-9,O=C(N=C2c1cc(ccc1N(C(=O)C)S2)[N+](=O)[O-])C,Training,1,1,98,0.5862391317337928,94.57,69.0139,2.87664556603121,771.8285455250243,279.277,1.7183
270,271,106532-61-0,O=C(N=C2c1cc(ccc1N(C(=O)CC)S2)[N+](=O)[O-])CC,Training,1,1,110,0.6426864761140005,94.57,78.24790000000003,2.798325599613558,803.3395427718566,307.3310000000001,2.498500000000001
271,272,106532-62-1,O=C(N=C2c1cc(ccc1N(C(=O)CCCl)S2)[N+](=O)[O-])CCCl,Training,1,1,122,0.4554873160490956,94.57,88.33990000000001,2.684342360268313,843.3474778450634,376.2210000000001,2.936300000000001
272,273,106532-63-2,O=C(N=C2c1cc(ccc1N(C(=O)CCC)S2)[N+](=O)[O-])CCC,Training,1,1,122,0.6186402714932631,94.57,87.48190000000004,2.684342360268313,834.8498352467698,335.3850000000001,3.2787000000000024
273,274,106532-64-3,O=C(N=C2c1cc(ccc1N(C(=O)C(C)C)S2)[N+](=O)[O-])C(C)C,Training,1,1,122,0.636179034107293,94.57,87.34190000000002,2.7909204855702923,861.2194130821671,335.38500000000005,2.9905000000000017
274,275,106532-65-4,O=C(N=C2c1cc(ccc1N(C(=O)CCCCl)S2)[N+](=O)[O-])CCCCl,Training,1,1,134,0.3993483803122173,94.57,97.57390000000004,2.5612923687423477,875.2738928372239,404.2750000000001,3.7165000000000026
275,276,106532-66-5,O=C(N=C2c1cc(ccc1N(C(=O)CCCC)S2)[N+](=O)[O-])CCCC,Training,1,1,134,0.5473459407376695,94.57,96.71590000000005,2.5612923687423477,866.3903834700959,363.43900000000014,4.058900000000003
276,277,106532-67-6,O=C(N=C2c1cc(ccc1N(C(=O)CC(C)C)S2)[N+](=O)[O-])CC(C)C,Training,1,1,134,0.5966232494661028,94.57,96.57590000000003,2.642022577680483,892.9202813754878,363.4390000000001,3.7707000000000033
277,278,106532-68-7,O=C(N=C2c1cc(ccc1N(C(=O)CCCCC)S2)[N+](=O)[O-])CCCCC,Training,1,1,146,0.34709182849924786,94.57,105.94990000000006,2.4420233944217125,897.9820847353609,391.49300000000017,4.839100000000005
278,279,106532-69-8,O=C(N=C2c1cc(ccc1N(C(=O)CCCCCCC)S2)[N+](=O)[O-])CCCCCCC,Training,1,1,170,0.2015871504809915,94.57,124.41790000000009,2.2327237526517703,961.3725535944833,447.6010000000002,6.399500000000007
279,280,106532-70-1,O=C(N=C2c1cc(ccc1N(C(=O)CCCCCCCCC)S2)[N+](=O)[O-])CCCCCCCCC,Training,1,1,194,0.12422420458391914,94.57,142.8858999999999,2.0657628360058347,1025.0931186113162,503.7090000000004,7.959900000000008
280,281,106532-71-2,O=C(N=C3c1cc(ccc1N(C(=O)c2ccccc2)S3)[N+](=O)[O-])c4ccccc4,Training,1,1,142,0.380991457509147,94.57,108.97540000000002,1.9242618746276159,1308.2761487054822,403.4190000000001,4.040600000000003
281,282,106532-72-3,O=C(N=C3c1cc(ccc1N(C(=O)c2ccccc2Cl)S3)[N+](=O)[O-])c4ccccc4Cl,Training,1,1,154,0.2968890012344303,94.57,118.99540000000002,1.9472693779382184,1442.091576314745,472.3090000000001,5.347400000000004
282,283,106532-73-4,O=C(N=C3c1cc(ccc1N(C(=O)c2cccc(c2)Cl)S3)[N+](=O)[O-])c4cccc(c4)Cl,Training,1,1,154,0.2968890012344304,94.57,118.99540000000002,1.9187112423768504,1442.091576314745,472.3090000000001,5.347400000000003
283,284,106532-74-5,O=C(N=C3c1cc(ccc1N(C(=O)c2ccc(cc2)Cl)S3)[N+](=O)[O-])c4ccc(cc4)Cl,Training,1,1,154,0.2968890012344304,94.57,118.99540000000002,1.892423554959116,1407.5915763147457,472.3090000000001,5.347400000000003
284,285,106532-75-6,O=C(N=C3c1cc(ccc1N(C(=O)c2ccc(c(c2)Cl)Cl)S3)[N+](=O)[O-])c4ccc(c(c4)Cl)Cl,Training,1,1,166,0.2143930635066574,94.57,129.01539999999997,1.9043354926433607,1544.542384141706,541.1990000000001,6.654200000000002
285,286,106532-76-7,O=C(N=C3c1cc(ccc1N(C(=O)c2ccccc2[N+](=O)[O-])S3)[N+](=O)[O-])c4ccccc4[N+](=O)[O-],Training,1,1,174,0.29654833754906995,180.85,122.28420000000004,1.958276902414666,1638.2327156371007,493.4130000000002,3.857000000000003
286,287,106532-77-8,O=C(N=C3c1cc(ccc1N(C(=O)c2cccc(c2)[N+](=O)[O-])S3)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-],Training,1,1,174,0.29654833754906995,180.85,122.28420000000004,1.8924913845117568,1638.2327156371007,493.4130000000002,3.857000000000003
287,288,106532-78-9,O=C(N=C3c1cc(ccc1N(C(=O)c2ccc(cc2)[N+](=O)[O-])S3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],Training,1,1,174,0.29654833754906995,180.85,122.28420000000004,1.833330121746124,1603.7327156371002,493.4130000000002,3.857000000000003
288,289,106-58-1,N1(C)CCN(C)CC1,Training,0,0,48,0.432415828725247,6.48,34.99399999999999,2.1923771580194713,54.928786893420316,114.192,-0.13640000000000008
289,290,106589-49-5,n2c5ccc1ccccc1c5(cc4c2ccc3c4(C=CCC3)),Training,1,1,104,0.3061494852177966,12.89,94.11000000000004,1.9812337454836717,1073.321399486866,281.35800000000006,5.500600000000003
290,291,106589-50-8,n2c5ccc1ccccc1c5(cc4c2ccc3C=CCCc34),Training,1,1,104,0.3061494852177965,12.89,94.11000000000006,1.9749566158180134,1073.321399486866,281.358,5.500600000000003
291,292,106626-55-5,O=C(NCCN(C)C)c2cccc1nc3ccccc3(cc12),Training,1,1,112,0.7522609255785978,45.230000000000004,90.13620000000004,1.9830656319339797,826.7947486922409,293.37000000000006,2.679400000000001
292,293,106636-46-8,O=Nc2c(nc1n2(cc(C)s1))c3ccc(cc3)[N+](=O)[O-],Training,1,1,100,0.4174003863064597,89.87,75.35140000000001,2.1531847256145222,819.2102489765256,288.28800000000007,3.6773200000000026
293,294,106636-48-0,O=[N+]([O-])c1ccc(cc1)c2nc3n(c2[N+](=O)[O-])CCS3,Training,1,1,102,0.6353744492750123,104.1,71.6958,2.1016472144566216,709.9583584557469,292.276,2.472200000000001
294,295,106636-49-1,O=[N+]([O-])c1c(nc2n1CCS2)c3ccc(cc3)Cl,Training,1,1,92,0.626256799291349,60.96,70.05140000000003,2.1747382648177167,623.9637172218709,281.72400000000005,3.2174000000000014
295,296,106636-50-4,O=[N+]([O-])c1c(nc2n1CCS2)c3ccc(cc3)C,Training,1,1,92,0.6157216923021334,60.96,69.77840000000003,2.1747382648177167,618.9979150182273,261.30600000000004,2.872420000000001
296,297,106-63-8,O=C(OCC(C)C)C=C,Training,0,0,52,0.42359825555389824,26.3,35.99399999999999,3.2725014723788193,105.4837783761905,128.17099999999996,1.3716000000000002
297,298,1066-40-6,O[Si](C)(C)C,Training,0,0,32,0.4364132778977949,20.23,25.564799999999988,3.0237157840738176,22.364527976600282,90.198,0.8135999999999999
298,299,106-65-0,O=C(OC)CCC(=O)OC,Training,0,0,58,0.5301974190717502,52.60000000000001,33.26599999999999,3.352921516464098,113.70950594454669,146.142,0.11260000000000003
299,300,106671-89-0,O=[N+]([O-])c2c(nc1n2(ccs1))c3ccc(cc3)Cl,Training,1,1,90,0.5315177035138416,60.44,70.16940000000002,2.274359796635746,732.4191138367685,279.708,3.6244000000000014
300,301,106671-90-3,O=Nc2c(nc1n2(ccs1))c3ccc(cc3)[N+](=O)[O-],Training,1,1,94,0.41569637989563857,89.87,70.61440000000002,2.148889273786283,774.9435446341721,274.261,3.368900000000002
301,302,106671-91-4,O=Nc2c(nc1n2(ccs1))c3ccc(cc3)Cl,Training,1,1,84,0.6532215077885171,46.730000000000004,68.97000000000003,2.251667871688165,686.3799889283687,263.709,4.114100000000001
302,303,106686-63-9,O(c1cccc(C=CC)c1(OC))C,Training,1,0,70,0.7081315785375943,18.46,54.25400000000003,3.181712500346639,302.9586304882723,178.23099999999997,2.7369000000000003
303,304,106686-67-3,O=S(=O)(N2C3c4ccccc4(c1ccccc1C23))Cc5ccccc5,Training,1,1,124,0.662718359396121,37.15,98.26480000000002,1.5915271665493176,1008.5188648904998,347.4390000000001,4.2950000000000035
304,305,106686-68-4,C=CCN(CC=C)C6c7ccccc7(c1ccccc1C6(N3C4c5ccccc5(c2ccccc2C34))),Training,0,1,176,0.21039185924980744,6.25,148.52599999999973,1.4510755009979,1422.5242963535616,466.6280000000002,7.902000000000008
305,306,106807-80-1,O=C(NC)N(O)C(=O)C,Training,1,0,52,0.34660733625544876,69.64000000000001,28.762199999999993,3.8753279698035343,133.77443751081734,132.119,-0.4365000000000001
306,307,1068-57-1,O=C(NN)C,Training,1,0,30,0.21973488161148286,55.120000000000005,18.004099999999998,2.8473789230876716,42.91260938324327,74.083,-1.0038000000000002
307,308,106871-13-0,O=P(O)(O)C(O)(c1ccc(c(c1)N(CCCl)CCCl)C)P(=O)(O)O,Training,1,1,138,0.3155944595925162,138.53,92.81700000000002,3.5815588321787297,647.3702641852209,422.13800000000015,1.7370199999999993
308,309,106-93-4,C(CBr)Br,Training,1,1,26,0.5496400415990373,0.0,27.587999999999994,1.9747448713915894,6.0,187.862,1.7762
309,310,106-94-5,CCCBr,Training,0,1,26,0.46598815106797925,0.0,24.08499999999999,1.9747448713915894,5.245112497836532,122.993,1.7913000000000001
310,311,1069-55-2,N#CC(=C)C(=O)OCC(C)C,Training,0,0,60,0.34822632855173896,50.09,40.55000000000002,3.7277524921117777,200.62782277930594,153.18099999999998,1.26538
311,312,106-95-6,C=CCBr,Training,1,1,24,0.364463143017738,0.0,23.990999999999993,2.2968352619191394,17.24511249783653,120.97699999999999,1.5673
312,313,106-96-7,C#CCBr,Training,1,1,22,0.32945959843420136,0.0,22.626999999999995,2.4330963097956353,33.03830640231605,118.96099999999998,1.0145
313,314,106-97-8,CCCC,Training,0,0,26,0.4310243576713091,0.0,20.581999999999997,1.9747448713915894,2.0,58.123999999999995,1.8064
314,315,106-99-0,C=CC=C,Training,1,0,22,0.3963339686814092,0.0,20.393999999999995,2.7320508075688776,21.019550008653873,54.09199999999999,1.3584
315,316,1070-11-7,OCC(NCCNC(CO)CC)CC,Training,0,0,86,0.389670875564193,64.52,58.33500000000004,3.3484664662044645,100.68962577754574,204.31399999999996,-0.2925999999999995
316,317,1070-13-9,O=CC(=C)CCC,Training,1,1,40,0.3862877991333781,17.07,30.111999999999988,3.172899533850818,74.24920506009684,98.145,1.5415999999999999
317,318,107-01-7,C(=CC)C,Training,0,0,24,0.3695110694427644,0.0,20.487999999999996,2.549193338482967,15.219280948873624,56.10799999999999,1.5824
318,319,107027-12-3,O=C(NCCN(C)C)c2cccc1ccc(nc12)c3ccccc3,Training,1,1,122,0.7853564300895555,45.230000000000004,98.06620000000002,1.9440105169855775,843.8867052278472,319.408,3.193200000000002
319,320,107027-31-6,O=C(NCCN(C)C)c2cccc1ncc(nc12)c3ccccc3,Training,1,1,122,0.7848768864238945,58.120000000000005,95.86120000000003,1.9440105169855775,846.3695318723297,320.396,2.5882000000000005
320,321,107-02-8,O=CC=C,Training,1,1,22,0.31313126444279954,17.07,16.261,2.7320508075688776,24.264662506490403,56.064,0.37129999999999996
321,322,107-04-0,C(CBr)Cl,Training,1,1,26,0.4894753713344571,0.0,24.513999999999996,1.9747448713915894,8.0,143.411,1.6201
322,323,107-05-1,C=CCCl,Training,1,1,24,0.32727594889750306,0.0,20.916999999999994,2.2968352619191394,17.24511249783653,76.526,1.4112
323,324,107-06-2,C(CCl)Cl,Training,1,1,26,0.4363042365257152,0.0,21.439999999999994,1.9747448713915894,6.0,98.96000000000001,1.464
324,325,1070-66-2,O=CC(=C)CCCC,Training,1,1,46,0.40091078789217083,17.07,34.72899999999999,3.1114301208164354,84.38761556290453,112.172,1.9317
325,326,1070-70-8,O=C(OCCCCOC(=O)C=C)C=C,Training,0,0,78,0.35046625530333514,52.6,51.54600000000002,3.2143627023630987,196.16188799454835,198.218,1.225
326,327,107-07-3,OCCCl,Training,1,1,26,0.44689761011841245,20.23,17.805799999999998,1.9747448713915894,8.0,80.51400000000001,0.21749999999999997
327,328,107097-80-3,O=C(O)CCC(NC(=O)c1ccc(c(c1)Cl)Cl)C(=O)N(CCCOC)CCCCC,Training,0,0,168,0.40840541544346465,95.94,117.18400000000007,2.961847519419311,704.63717941658,461.3860000000004,4.011900000000003
328,329,107-11-9,C=CCN,Training,0,0,24,0.42524030335523855,26.02,19.251400000000004,2.2968352619191394,17.24511249783653,57.09599999999999,0.1311000000000001
329,330,107-12-0,N#CCC,Training,0,0,22,0.4038142196355223,23.79,15.904000000000002,2.4330963097956353,33.03830640231605,55.08,0.91998
330,331,107-13-1,N#CC=C,Training,1,0,20,0.37255115928096294,23.79,15.81,2.9217836800202113,48.793987519471216,53.064,0.6959799999999999
331,332,107-14-2,N#CCCl,Training,0,0,22,0.3899188344141469,23.79,16.333,2.4330963097956353,35.79319390447952,75.49799999999999,0.74878
332,333,107-15-3,NCCN,Training,1,0,26,0.4034955207762654,52.04,18.108800000000006,1.9747448713915894,6.0,60.09999999999999,-1.0962
333,334,107-16-4,N#CCO,Training,0,0,22,0.38084123148453586,44.019999999999996,12.6988,2.4330963097956353,35.79319390447952,57.052,-0.49772
334,335,1071-83-6,O=C(O)CNCP(=O)(O)O,Training,0,0,60,0.39341920516901163,106.86000000000001,32.54959999999999,3.3863376396888714,162.2759984831296,169.073,-1.2042000000000002
335,336,107-18-6,OCC=C,Training,0,0,24,0.425825650815454,20.23,17.282799999999998,2.2968352619191386,17.24511249783653,58.080000000000005,0.16469999999999996
336,337,107-19-7,C#CCO,Training,1,0,22,0.37468964677801264,20.23,15.918800000000001,2.4330963097956353,33.03830640231605,56.064,-0.3881
337,338,107-20-0,O=CCCl,Training,1,0,24,0.3282712388307935,17.07,16.784,2.2968352619191394,20.0,78.49799999999999,0.42410000000000003
338,339,107210-39-9,O=C(OCCN(c3ccc(c2c3(nc1ccccc1c2(NCCCN(C)C)))[N+](=O)[O-])CCOC(=O)C)C,Training,1,1,198,0.11952813218199977,127.14000000000001,143.04309999999987,2.1662287476065085,1259.2774097285337,511.57900000000046,3.5924000000000014
339,340,107210-40-2,O=[N+]([O-])c3ccc(c2nc1ccccc1c(NCCCN(C)C)c23)N(CCO)CCO,Training,1,1,166,0.18500480387517393,115.0,123.94870000000009,2.255841548887487,1050.925849187013,427.5050000000003,2.4507999999999996
340,341,107-21-1,OCCO,Training,0,0,26,0.40752789066641704,40.46,14.171600000000002,1.9747448713915894,6.0,62.068000000000005,-1.0290000000000001
341,342,107-22-2,O=CC=O,Training,1,1,22,0.2973400778709586,34.14,12.128,2.7320508075688776,25.019550008653873,58.036,-0.6158000000000001
342,343,1072-43-1,CC1CS1,Training,0,1,24,0.3879200367190808,0.0,21.91999999999999,2.171098317873574,22.464393446710154,74.148,1.1217000000000001
343,344,1072-52-2,OCCN1CC1,Training,1,0,36,0.44978436992625875,23.240000000000002,23.52579999999999,1.8762858948376273,42.81274391313339,87.122,-0.7057000000000002
344,345,107-25-5,O(C=C)C,Training,0,1,24,0.40462765707744774,9.23,17.206,2.2968352619191386,17.24511249783653,58.08,0.7763
345,346,1072-83-9,O=C(c1ccc[nH]1)C,Training,1,0,42,0.54013359719925,32.86,30.797199999999993,2.9283752374267684,176.41842212960407,109.12799999999999,1.2172999999999998
346,347,107-30-2,O(C)CCl,Training,0,1,26,0.4241128022516135,9.23,17.729,1.9747448713915894,8.0,80.51400000000001,0.8291000000000001
347,348,1073-05-8,O=S1(=O)(OCCCO1),Training,1,1,48,0.4595458876448222,52.60000000000001,25.440799999999992,2.583679042459061,146.12223629333104,138.144,-0.33189999999999986
348,349,107-31-3,O=COC,Training,0,0,24,0.3912258247330487,26.3,13.073,2.2968352619191394,18.0,60.05199999999999,-0.2108
349,350,107-35-7,O=S(=O)(O)CCN,Training,0,0,44,0.45569908962415717,80.39,25.47,3.602196822415083,125.87033355475133,125.149,-1.1670999999999996
350,351,1074-12-0,O=CC(=O)c1ccccc1,Training,1,0,50,0.34415686501341336,34.14,36.836500000000015,2.9545807395194585,238.69432088304723,134.134,1.0682
351,352,107-44-8,O=P(F)(OC(C)C)C,Training,0,0,50,0.5493444642039195,26.3,30.859499999999983,3.562315764267409,106.6059378176129,140.094,2.2038
352,353,107456-13-3,O=C(OCCCC)c2cccc1cccnc12,Training,0,0,88,0.5966846575569192,39.19,66.93350000000004,2.255114547164462,517.1160660792856,229.27900000000002,3.1917000000000018
353,354,107-46-0,O([Si](C)(C)C)[Si](C)(C)C,Training,0,0,56,0.567319965177021,9.23,47.77700000000003,3.746417931251032,76.2114326716684,162.381,2.6728000000000005
354,355,107-51-7,O([Si](O[Si](C)(C)C)(C)C)[Si](C)(C)C,Training,0,0,80,0.6967679858322218,18.46,66.34400000000005,4.252851184729936,149.20840262051135,236.53599999999997,3.391200000000002
355,356,107673-63-2,O=[N+]([O-])C4=Cc3c5ccc1ccccc1c5(cc2cccc4(c23)),Training,1,1,108,0.20872244443560467,43.14,93.82540000000002,2.05039879577811,1188.551182130388,297.31300000000005,5.234400000000003
356,357,107673-65-4,O=[N+]([O-])C5=Cc4c2c(ccc1ccccc12)cc3cccc5(c34),Training,1,1,108,0.20872244443560467,43.14,93.82540000000002,2.0904670634386506,1188.551182130388,297.31300000000005,5.234400000000003
357,358,107673-66-5,O=[N+]([O-])C4=Cc2cc1cc5ccccc5(cc1c3cccc4(c23)),Training,1,1,108,0.20872244443560467,43.14,93.82540000000002,1.998115408967182,1188.551182130388,297.31300000000005,5.234400000000003
358,359,107-68-6,O=S(=O)(O)CCNC,Training,0,0,50,0.4968605895229843,66.4,30.342299999999994,3.4209293287797773,138.6075250475963,139.176,-0.9063999999999999
359,360,107-70-0,O=C(C)CC(OC)(C)C,Training,0,0,54,0.576729246859559,26.3,36.385999999999996,3.713999809664675,105.4837783761905,130.18699999999998,1.3905
360,361,1077-28-7,O=C(O)CCCCC1CCSS1,Training,0,0,70,0.5541818739705442,37.3,54.55780000000003,1.90892263435229,143.99328661116544,206.332,2.7851000000000017
361,362,107759-11-5,O=NN(C(=O)OCC)C(c1cnccc1)CCC=O,Training,1,1,102,0.428220450275333,88.93,66.93200000000003,2.9660973464353044,424.2424891661863,265.269,2.2417
362,363,107793-72-6,O=C(NCCO)c1c(c(C(=O)NCC(O)CO)c(c(c1I)N(C(=O)C)CC(O)CO)I)I,Training,0,0,180,0.13986532560661016,179.66,140.55739999999994,3.7434794168004917,855.4941704672898,791.1150000000001,-0.9883999999999997
363,364,107817-59-4,O=C(O)C(N)CSCC=CCl,Training,0,1,64,0.6398692145584287,63.31999999999999,47.92920000000001,3.3110643234908492,151.51770940319489,195.67100000000002,0.8840000000000003
364,365,107-87-9,O=C(C)CCC,Training,0,0,36,0.4957688321065222,17.07,25.588999999999988,2.8312571099313644,47.900134529890124,86.134,1.3755
365,366,107-92-6,O=C(O)CCC,Training,0,0,36,0.5434407472889116,37.3,22.54379999999999,2.8312571099313644,49.50977500432694,88.10600000000001,0.8711
366,367,107-99-3,N(C)(C)CCCl,Training,1,1,38,0.47187392436013575,3.24,29.273999999999987,2.6272148478988635,28.72905595320056,107.584,0.7867999999999999
367,368,108-01-0,OCCN(C)C,Training,0,0,38,0.4945926556736864,23.47,25.639799999999987,2.6272148478988635,28.72905595320056,89.13799999999999,-0.4597000000000002
368,369,108-03-2,O=[N+]([O-])CCC,Training,0,0,36,0.3683783959320464,43.14,22.152399999999993,2.8312571099313644,52.75488750216347,89.09400000000001,0.6730999999999999
369,370,108-05-4,O=C(OC=C)C,Training,0,0,34,0.34644342505064607,26.3,21.962999999999994,3.046489080910934,65.94833690207419,86.09,0.693
370,371,108-10-1,O=C(C)CC(C)C,Training,0,0,42,0.5150193170931499,17.07,30.13599999999998,3.126006652390634,64.58027134782355,100.16099999999999,1.6215
371,372,108-11-2,OC(C)CC(C)C,Training,0,0,44,0.5586305568134092,20.23,31.135799999999982,2.9532231745612925,33.44467835888275,102.17699999999999,1.4133
372,373,108-18-9,N(C(C)C)C(C)C,Training,0,0,44,0.5539865628181111,12.03,33.407699999999984,2.953223174561293,33.44467835888275,101.19299999999998,1.3927999999999998
373,374,108-21-4,O=C(OC(C)C)C,Training,0,0,42,0.46074798296339087,26.3,26.901999999999987,3.126006652390634,66.48040587771368,102.133,0.9579
374,375,108-22-5,O=C(OC(=C)C)C,Training,0,0,40,0.3638308449474541,26.3,26.57999999999999,3.318019590380522,82.25327665163482,100.11699999999999,1.0831
375,376,108-24-7,O=C(OC(=O)C)C,Training,0,0,40,0.32146962429561426,43.370000000000005,22.446999999999992,3.318019590380522,83.10802962390817,102.08899999999998,0.09599999999999986
376,377,108278-71-3,O=NN(C(=O)N)CCC(=O)O,Training,1,1,62,0.42784422371595215,113.06000000000002,34.337199999999996,3.7908284333193083,180.1759840983413,161.11700000000002,-0.47679999999999995
377,378,108278-72-4,O=NN(C(=O)N)CCCC(=O)O,Training,1,1,68,0.4486417844559207,113.06000000000002,38.95420000000001,3.6587851729159913,193.13235378876152,175.144,-0.08670000000000005
378,379,108283-47-2,[N-]=[N+]=NCC(N)C(=O)OC(C)(C)C,Training,1,1,74,0.3071665236540175,101.08,47.833400000000026,4.03747382476217,227.13726636584028,186.21499999999997,0.9656999999999998
379,380,108283-48-3,[N-]=[N+]=NCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,Training,1,1,114,0.36989407300416327,113.39000000000003,73.01570000000004,4.760942600694104,402.6608349516949,286.332,2.5317000000000007
380,381,108283-49-4,[N-]=[N+]=NCC(NC(=O)OC(C)(C)C)C(=O)O,Training,1,1,90,0.4282243336246501,124.39000000000003,54.80650000000002,4.346895269484799,316.4902249956731,230.22399999999996,1.2746
381,382,108-30-5,O=C1OC(=O)CC1,Training,0,0,38,0.313812272165995,43.370000000000005,20.332999999999995,2.553705027206586,102.10331482049533,100.073,-0.15000000000000013
382,383,108-31-6,O=C1OC(=O)C=C1,Training,0,0,36,0.306312205818624,43.370000000000005,20.238999999999997,2.759543614305127,129.013897004163,98.05699999999997,-0.3740000000000001
383,384,108319-06-8,O=C(O)C2=CN(c1ccc(F)cc1(F))c3cc(c(F)cc3(C2(=O)))N4CCNC(C)C4,Training,1,1,156,0.685701479961997,74.57,106.05600000000004,2.0279812495927385,1225.5677522906246,417.38700000000017,2.904300000000001
384,385,108342-09-2,[N-]=[N+]=NCC(N)C(=O)O,Training,1,1,50,0.3105471243606218,112.08,29.6242,3.625776899989996,149.8917375627406,130.107,-0.29140000000000016
385,386,108354-48-9,n1ccnc3c1cc(c2c3(nc(N)n2C))C,Training,1,1,80,0.6125617576025736,69.62,62.95940000000001,2.646249560160261,698.2240623065195,213.24399999999997,1.4071199999999997
386,387,108-37-2,c1cc(cc(c1)Br)Cl,Training,0,0,42,0.5910745276514103,0.0,39.15200000000001,3.077660437970554,168.38833891467198,191.45499999999998,3.102500000000001
387,388,108-38-3,c1cc(cc(c1)C)C,Training,0,0,42,0.47575768534032103,0.0,35.916,3.077660437970554,159.89811391899892,106.16799999999998,2.30344
388,389,108-39-4,Oc1cccc(c1)C,Training,0,0,42,0.5359354364287862,20.23,32.84379999999999,3.077660437970554,164.24662946459569,108.13999999999999,1.7006199999999998
389,390,108-44-1,Nc1cccc(c1)C,Training,0,1,42,0.5002819996278854,26.02,35.59140000000001,3.077660437970554,164.24662946459569,107.15599999999999,1.57722
390,391,108-45-2,Nc1cccc(N)c1,Training,1,1,42,0.4839273658917496,52.04,35.2668,3.077660437970554,166.38833891467198,108.144,0.851
391,392,108-46-3,Oc1cccc(O)c1,Training,0,0,42,0.5245841402909771,40.46,29.771599999999992,3.077660437970554,166.38833891467198,110.11199999999998,1.0977999999999999
392,393,108-50-9,n1cc(nc(c1)C)C,Training,1,0,42,0.49689376298127774,25.78,31.505999999999986,3.077660437970554,166.38833891467198,108.14399999999998,1.09344
393,394,108529-37-9,O=C(Nc2nc1c3cccnc3(ccc1n2C))C,Training,1,1,90,0.7080392593228696,59.81,70.31870000000002,2.3445057391842945,760.1123815292979,240.266,2.0798999999999994
394,395,108-59-8,O=C(OC)CC(=O)OC,Training,0,0,52,0.38282268372876527,52.60000000000001,28.648999999999987,3.4713176263221484,104.12640240679957,132.11499999999998,-0.2775000000000001
395,396,1085-98-9,O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C,Training,0,0,102,0.6143392996762509,40.620000000000005,74.66380000000002,3.2053527822987324,491.0391413598906,333.237,3.006000000000002
396,397,1086-00-6,c1cc2ccc3ccc(c4ccc(c1)c2c34)CCl,Training,1,1,86,0.31668300513862097,0.0,79.70300000000003,2.396065970584403,845.3562009804832,250.72799999999995,5.322800000000003
397,398,108-60-1,O(C(C)CCl)C(C)CCl,Training,1,1,56,0.5891725136351481,9.23,41.44900000000001,3.2230469044906194,60.078200034615506,171.06699999999998,2.2576
398,399,108618-28-6,N#Cc2cccc(C=Cc1ccc(N)cc1)c2,Training,1,1,82,0.6231416040820645,49.81,70.93940000000002,2.2001132734843134,574.6159694626446,220.27499999999998,3.310880000000001
399,400,108618-29-7,N#Cc1ccc(cc1)C=Cc2ccc(N)cc2,Training,1,1,82,0.6231416040820645,49.81,70.93940000000002,2.1448874940910514,557.3659694626446,220.27499999999998,3.310880000000001
400,401,108-64-5,O=C(OCC)CC(C)C,Training,0,0,54,0.5422095914375367,26.3,36.087999999999994,3.2711920488970017,86.91694057588535,130.18699999999998,1.5956000000000001
401,402,108670-78-6,OCC(O)COC=CC=CC=CC=CCC,Training,1,1,90,0.48916620007626016,49.69,65.89560000000003,3.5512351531051936,251.90332127882962,224.3,1.9485000000000001
402,403,108670-79-7,O=CC=CC=CC=CC=CCC,Training,0,1,64,0.34492143001255715,17.07,52.91500000000002,3.583739706677641,207.0440022382591,162.23199999999997,2.820100000000001
403,404,108-67-8,c1c(cc(cc1C)C)C,Training,0,0,48,0.4933927122974484,0.0,40.65300000000001,3.165670309917317,160.80051514850786,120.195,2.611860000000001
404,405,108-68-9,Oc1cc(cc(c1)C)C,Training,0,0,48,0.5577043959706656,20.23,37.5808,3.165670309917317,165.32984016148868,122.16699999999997,2.0090399999999997
405,406,108-69-0,Nc1cc(cc(c1)C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.165670309917317,165.32984016148868,121.18299999999998,1.88564
406,407,108-70-3,c1c(cc(cc1Cl)Cl)Cl,Training,0,0,48,0.5730891206161023,0.0,41.47200000000001,3.165670309917317,169.06517765499825,181.449,3.6468000000000007
407,408,108-73-6,Oc1cc(O)cc(O)c1,Training,0,1,48,0.4815450388236752,60.69,31.436399999999995,3.165670309917317,169.06517765499825,126.11099999999996,0.8033999999999999
408,409,108-78-1,n1c(nc(nc1N)N)N,Training,0,0,48,0.3940140689616751,116.72999999999999,33.0642,3.165670309917317,169.06517765499825,126.12300000000003,-1.3818000000000001
409,410,1088-11-5,O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))Cl,Training,0,0,94,0.8498120203195162,41.46,77.02970000000002,2.1951789491913214,665.1007213541042,270.719,3.129500000000002
410,411,108-83-8,O=C(CC(C)C)CC(C)C,Training,0,0,60,0.5894293327569649,17.07,43.917000000000016,3.4443870603345483,91.29589375350571,142.242,2.6477000000000013
411,412,1088-56-8,O=C3N=C2C(=Nc1cc(c(cc1N2C)C)C)C(=O)N3,Training,1,1,96,0.6014012417984822,80.63999999999999,71.4957,2.6037042399009542,891.629524677008,256.265,0.7384399999999998
412,413,108-86-1,c1ccc(cc1)Br,Training,0,0,36,0.5420450088370231,0.0,34.142,3.0214653097240864,134.10736969541455,157.01,2.4491000000000005
413,414,108-88-3,c1ccc(cc1)C,Training,0,0,36,0.4588062796575454,0.0,31.17899999999999,3.0214653097240864,129.96566024533826,92.14099999999998,1.99502
414,415,108893-54-5,O=CC2=C1CC(C)(C)CC1C(OC(=O)C)C3(C)(CC23(C=O)),Training,0,1,114,0.5915110587885607,60.440000000000005,76.37000000000005,2.148568217798711,573.3391824581905,290.359,2.4587000000000003
415,416,108893-58-9,O=CC2=C1CC(C)(C)CC1(O)C(O)C3(C)(CC23(C=O)),Training,1,1,104,0.7297298077792264,74.6,68.28260000000004,2.262343432703689,520.2386158789982,264.32099999999997,1.0028
416,417,108-89-4,n1ccc(cc1)C,Training,0,0,36,0.4719983679006756,12.89,28.97399999999999,3.0214653097240864,134.10736969541455,93.12899999999998,1.39002
417,418,108-90-7,c1ccc(cc1)Cl,Training,0,0,36,0.4833833263681997,0.0,31.451999999999995,3.0214653097240864,134.10736969541455,112.55899999999998,2.34
418,419,108-91-8,NC1CCCCC1,Training,0,0,42,0.4860844589993981,26.02,31.06039999999999,2.1229179499593664,46.14170945007629,99.177,1.2778
419,420,108-93-0,OC1CCCCC1,Training,0,0,42,0.4863248839438126,20.23,29.091799999999985,2.1229179499593664,46.14170945007629,100.161,1.3114
420,421,108-94-1,O=C1CCCCC1,Training,0,0,40,0.448625540575247,17.07,28.091999999999985,2.2495440947344707,68.24920506009684,98.14500000000001,1.5196
421,422,108-95-2,Oc1ccccc1,Training,0,0,36,0.514729544768675,20.23,28.106799999999993,3.0214653097240864,134.10736969541455,94.11299999999999,1.3921999999999999
422,423,108963-23-1,C(CCl)C(CBr)Br,Training,0,1,44,0.67569754449428,0.0,41.84600000000002,2.8318199660707837,40.671034463057104,250.361,2.7737000000000016
423,424,108-98-5,c1ccc(cc1)S,Training,0,0,36,0.48490334051496226,0.0,33.694,3.0214653097240864,134.10736969541455,110.18099999999997,1.9753000000000003
424,425,108-99-6,n1cccc(c1)C,Training,0,0,36,0.4719983679006756,12.89,28.97399999999999,3.0214653097240864,134.10736969541455,93.12899999999999,1.39002
425,426,109-01-3,N1CCN(C)CC1,Training,0,0,42,0.4421447248956267,15.27,30.366699999999987,2.1229179499593664,48.041843979966416,100.16499999999999,-0.4785999999999999
426,427,109-02-4,O1CCN(C)CC1,Training,0,1,42,0.4238893295863885,12.47,28.315999999999985,2.1229179499593664,50.041843979966416,101.14899999999999,-0.05159999999999987
427,428,109032-48-6,O=C(Oc2cc1ccccc1c3ccccc23)NC,Training,1,1,94,0.6693982965343207,38.33,76.53770000000004,2.3221694025438544,764.8872365992017,251.285,3.7112000000000025
428,429,109-06-8,n1ccccc1C,Training,0,0,36,0.4719983679006756,12.89,28.973999999999986,3.0214653097240864,134.10736969541455,93.12899999999999,1.39002
429,430,109-08-0,n1ccnc(c1)C,Training,0,0,36,0.4745494696119243,25.78,26.76899999999999,3.0214653097240864,136.00750422530467,94.11699999999999,0.7850199999999999
430,431,109-09-1,n1ccccc1Cl,Training,1,0,36,0.4672558901814077,12.89,29.246999999999993,3.0214653097240864,138.00750422530467,113.547,1.7349999999999999
431,432,109143-16-0,O=[N+]([O-])c1oc2ccc(cc2(c1))N(CCCl)CCCl,Training,1,1,102,0.46434222988280993,59.52,76.52140000000003,2.355790520179996,579.3582252570656,303.145,3.6250000000000027
432,433,109143-17-1,O=[N+]([O-])c1oc2cc(ccc2(c1))N(CCCl)CCCl,Training,1,1,102,0.46434222988280993,59.52,76.52140000000003,2.3557905201799962,579.3582252570656,303.145,3.6250000000000027
433,434,109143-18-2,O=[N+]([O-])c1oc2c(c1)c(OC)ccc2N(CCCl)CCCl,Training,1,1,114,0.43956897637994313,68.75,83.07340000000003,2.5971400023041595,638.3781226365892,333.17100000000005,3.633600000000002
434,435,109143-19-3,O=[N+]([O-])c1oc2ccc(OC)c(c2(c1))N(CCCl)CCCl,Training,1,1,114,0.43956897637994313,68.75,83.07340000000003,2.6277936973531903,638.3781226365892,333.17100000000005,3.633600000000002
435,436,109143-20-6,O=[N+]([O-])c1oc2c(OC)ccc(c2(c1))N(CCCl)CCCl,Training,1,1,114,0.43956897637994313,68.75,83.07340000000003,2.59714000230416,638.3781226365892,333.17100000000005,3.633600000000003
436,437,109-16-0,O=C(OCCOCCOCCOC(=O)C(=C)C)C(=C)C,Training,0,0,114,0.3233584101337163,71.06,73.18400000000004,3.252437858117874,313.57329118963696,286.324,1.2581999999999995
437,438,109-21-7,O=C(OCCCC)CCC,Training,0,0,60,0.4361738106721368,26.3,40.775000000000006,3.0523751890457076,89.25838096618138,144.214,2.1298000000000004
438,439,109237-00-5,O=C(C3=CCC4C2=CCC1=CC(O)C(O)CC1(C)C2CC(O)C34(C))C,Training,0,1,136,0.6379873038831906,77.76,94.61240000000004,1.774844238782072,717.4076940486862,344.45100000000014,2.2971000000000004
439,440,109380-31-6,N#CC(C(=O)OCC)c1c2cccc(c2(ns1))[N+](=O)[O-],Training,1,1,102,0.4860360791196338,106.12,71.26140000000001,2.5606735824820688,719.0510011963565,291.28800000000007,2.3747800000000003
440,441,109380-46-3,N#CC(C(=O)OCC)c1c2cc(ccc2(ns1))[N+](=O)[O-],Training,1,1,102,0.4860360791196338,106.12,71.26140000000001,2.530421611219272,719.0510011963565,291.28800000000007,2.3747800000000003
441,442,109415-89-6,N#CC(C(=O)OCC)(c1c2cc(ccc2(ns1))[N+](=O)[O-])C,Training,1,1,108,0.48789399501696956,106.12,75.87240000000001,2.644561959702423,764.3524120555097,305.31500000000005,2.5488800000000005
442,443,109-43-3,O=C(OCCCC)CCCCCCCCC(=O)OCCCC,Training,0,0,130,0.3218661464445503,52.60000000000001,88.67000000000007,3.2259727928316795,248.26072121928476,314.46600000000007,4.7938000000000045
443,444,109460-96-0,N#CC(=Cc1ccccc1Br)C(=O)OC,Training,0,0,76,0.4692132179045759,50.09,59.74800000000002,3.107096768817772,446.1462979971141,266.09399999999994,2.5290800000000004
444,445,109527-10-8,O=C(OC2COC(Nc1ccc(cc1)[N+](=O)[O-])C(OC(=O)C)C2(OC(=O)C))C,Training,1,0,152,0.3217815046894467,143.3,93.12110000000004,2.253417553313956,749.4998795524599,396.3520000000002,1.1580999999999995
445,446,109-55-7,NCCCN(C)C,Training,0,0,44,0.5387633555511268,29.259999999999998,32.225399999999986,2.678257743164726,35.06139398862029,102.18099999999998,-0.10319999999999974
446,447,109-57-9,C=CCNC(N)=S,Training,0,1,40,0.3939269829623753,38.05,34.98509999999999,2.9670528832697762,79.75898006442378,116.189,0.005600000000000216
447,448,109621-20-7,O=C(OC)C(NC(=O)C)CSCC(C)Br,Training,1,1,88,0.590838464739569,55.4,65.33470000000003,4.012407798305076,223.4029963976061,298.20199999999994,1.1807
448,449,109621-21-8,O=C(OC)C(NC(=O)C)CSCC(c1ccccc1)Br,Training,0,1,110,0.5998344772129672,55.4,85.05570000000004,2.436154312760067,441.30497326010357,360.27299999999997,2.533500000000001
449,450,109-65-9,CCCCBr,Training,1,0,32,0.5113821197020362,0.0,28.701999999999988,2.19060968716425,11.119415478763749,137.01999999999998,2.1814
450,451,109-66-0,CCCCC,Training,0,0,32,0.4687855098011332,0.0,25.19899999999999,2.19060968716425,7.5097750043269365,72.151,2.1965000000000003
451,452,109-69-3,CCCCCl,Training,0,1,32,0.4574501894338695,0.0,25.62799999999999,2.19060968716425,11.119415478763749,92.56899999999999,2.0253
452,453,109-70-6,C(CCl)CBr,Training,1,1,32,0.5380952130644193,0.0,29.130999999999993,2.19060968716425,14.364527976600282,157.438,2.0102
453,454,109-73-9,NCCCC,Training,0,0,32,0.5124148721749513,26.02,23.96239999999999,2.19060968716425,11.119415478763749,73.139,0.7452000000000001
454,455,109-76-2,NCCCN,Training,0,0,32,0.4545118096621342,52.04,22.7258,2.19060968716425,12.36452797660028,74.127,-0.7060999999999997
455,456,109-77-3,N#CCC#N,Training,0,0,24,0.4111635911481381,47.58,15.843,2.857271683437132,70.04663563528787,66.063,0.42366000000000004
456,457,109-78-4,N#CCCO,Training,0,0,28,0.4684958659524145,44.019999999999996,17.315800000000003,2.483699570591265,45.344977967946406,71.079,-0.10762
457,458,109-83-1,OCCNC,Training,0,0,32,0.4500277668317745,32.26,21.0125,2.19060968716425,14.364527976600282,75.111,-0.8019000000000001
458,459,109-84-2,OCCNN,Training,1,0,32,0.275272381761015,58.28,19.275900000000007,2.19060968716425,15.119415478763749,76.099,-1.5579999999999998
459,460,109-86-4,OCCOC,Training,0,0,32,0.48573367049540345,29.46,18.961799999999997,2.19060968716425,12.36452797660028,76.095,-0.3749
460,461,109-87-5,O(C)COC,Training,0,0,32,0.43839625187853903,18.46,18.884999999999998,2.19060968716425,12.36452797660028,76.095,0.23670000000000002
461,462,109875-45-8,O=[N+]([O-])c1ccc(cc1)c2nc(N)c3ncn(c3(n2))C4OC(CO)C(O)C4,Training,1,1,140,0.43993176829318625,162.45,93.4454,1.750499431525168,1004.4535467217831,372.3410000000001,0.6244000000000001
462,463,109875-47-0,O=[N+]([O-])c1cccc(c1)c2nc(N)c3ncn(c3(n2))C4OC(CO)C(O)C4(O),Training,1,1,146,0.33851572984010814,182.67999999999998,94.8352,1.8159435586771442,1055.2807767774661,388.3400000000001,-0.4047999999999998
463,464,109-89-7,N(CC)CC,Training,0,0,32,0.5048540523547576,12.03,24.21769999999999,2.19060968716425,11.119415478763749,73.139,0.6157999999999999
464,465,109897-78-1,O=[N+]([O-])c1ccc2cc3C=CC(O)C(O)c3(cc2(c1)),Training,1,1,96,0.6054017591155579,83.60000000000001,70.60300000000001,2.2306463672181005,707.9033363128013,257.245,2.1691000000000003
465,466,109897-79-2,O=[N+]([O-])c2ccc3cc1c(C=CC(O)C1(O))cc3(c2),Training,1,1,96,0.6054017591155579,83.60000000000001,70.60300000000001,2.221435952302861,707.9033363128015,257.245,2.1691000000000003
466,467,109897-80-5,O=C2Cc1cc3cc(ccc3(cc1C(O)C2(O)))[N+](=O)[O-],Training,0,1,102,0.601538291017082,100.67,70.28,2.2015227874457786,739.6668370602382,273.244,1.2674999999999996
467,468,109910-98-7,O=C2Cc1cc3ccc(cc3(cc1C(O)C2(O)))[N+](=O)[O-],Training,0,1,102,0.601538291017082,100.67,70.28,2.2075011628938896,739.6668370602382,273.244,1.2674999999999996
468,469,109-97-7,c1cc[nH]c1,Training,0,0,26,0.4658690337597367,15.79,20.792699999999996,3.1250000000000004,60.12481811269772,67.091,1.0147
469,470,109-99-9,O1CCCC1,Training,0,1,30,0.4109376010493491,9.23,20.052999999999997,2.083333333333333,15.219280948873621,72.107,0.7968000000000001
470,471,110004-65-4,[N-]=[N+]=Nc4ccc3c(nc1cc(N=[N+]=[N-])ccc1c3(Nc2ccc(cc2)NS(=O)(=O)C))c4,Training,1,1,158,0.1517433032605205,168.60999999999999,125.05220000000001,1.862242468877111,1478.1126011139538,445.46800000000013,6.386700000000005
471,472,110004-69-8,[N-]=[N+]=Nc4ccc3c(nc1c(cccc1C)c3(Nc2ccc(cc2(OC))NS(=O)(=O)C))c4,Training,1,1,162,0.16755815229650808,129.08,127.53520000000002,1.9109924639075244,1511.6748889176558,448.50800000000015,5.761920000000005
472,473,110004-96-1,[N-]=[N+]=Nc4ccc3c(nc1ccc(N=[N+]=[N-])cc1c3(Nc2ccc(cc2)NS(=O)(=O)C))c4,Training,0,1,158,0.1517433032605205,168.60999999999999,125.05220000000001,1.8763737601183998,1554.1126011139538,445.46800000000013,6.386700000000005
473,474,110-00-9,o1cccc1,Training,0,0,26,0.44603148755014616,13.14,18.707999999999995,3.1250000000000004,60.12481811269772,68.075,1.2796
474,475,110-02-1,c1ccsc1,Training,0,0,26,0.44892664601443366,0.0,24.318999999999996,3.1250000000000004,60.12481811269772,84.14299999999999,1.7480999999999998
475,476,110021-94-8,[N-]=[N+]=Nc3ccc4nc1ccccc1c(Nc2ccc(cc2)NS(=O)(=O)C)c4(c3),Training,1,1,144,0.19891320660998568,119.85,116.24620000000002,1.835121878285987,1377.787672214492,404.45500000000015,5.444900000000003
476,477,110044-40-1,OC5c3ccc2c1ccccc1c(cc2c3C4OC4C5(O))C,Training,0,1,110,0.4941691551560917,52.989999999999995,84.77160000000003,1.924043308080444,930.7555430877238,292.334,3.1492200000000024
477,478,110-05-4,O(OC(C)(C)C)C(C)(C)C,Training,0,1,62,0.417812309688905,18.46,41.67600000000001,3.563001750182873,80.80566875783265,146.23,2.531600000000001
478,479,11012-59-2,O=C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC4OC(COC3OC(CO)C(O)C(O)C3(O))C(O)C(O)C4(O))C)C)C)C,Training,0,0,384,0.03466637611097473,391.20000000000005,227.4331999999995,1.230291012755906,1728.4502083704863,976.9720000000004,-5.22519999999998
479,480,110-13-4,O=C(C)CCC(=O)C,Training,0,1,46,0.5469153902097886,34.14,30.595999999999986,3.1818458670936187,91.09616281328597,114.14399999999999,0.9446
480,481,110-16-7,O=C(O)C=CC(=O)O,Training,0,0,44,0.4859839100851221,74.6,24.411599999999993,3.668626461933803,118.97373660251155,116.07199999999999,-0.28819999999999985
481,482,110-18-9,N(C)(C)CCN(C)C,Training,0,0,50,0.5161468615075413,6.48,37.108,2.9278193611827583,42.49022499567306,116.208,0.10959999999999992
482,483,110207-65-3,O=C(OCC)c1c3c(nn[n+]1([O-]))c2ccccc2n3C,Training,1,0,102,0.39345773081668606,83.94999999999999,70.93150000000003,2.4491786934146202,825.2008752483891,272.264,0.9316
483,484,110-21-4,O=C(N)NNC(=O)N,Training,0,0,46,0.2823355443109961,110.24,25.43820000000001,3.1818458670936187,96.60593781761291,118.09599999999999,-1.7620000000000005
484,485,110-26-9,O=C(C=C)NCNC(=O)C=C,Training,1,0,60,0.4252987415757078,58.2,41.546400000000006,3.4121905349590214,166.87959510731497,154.16899999999998,-0.4517000000000002
485,486,110-30-5,O=C(NCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC,Training,0,0,250,0.07190078889915753,58.2,185.11139999999938,3.25784779618544,503.2124863150828,593.0380000000002,11.741799999999987
486,487,110336-19-1,O=C4c3c(ccc2ccc1ccccc1c23)CC4,Training,0,1,86,0.532686615120052,17.07,74.10550000000003,2.2991620331356146,799.1737532532246,232.28199999999995,4.121900000000002
487,488,110408-52-1,Oc4cccc5ccc3[nH]c2ccc1ccccc1c2c3c45,Training,0,1,104,0.39552072355926865,36.019999999999996,92.48150000000005,2.1904788290677057,1184.0779394579547,283.33000000000004,5.333100000000003
488,489,110417-88-4,O=C(NC(C(=O)N(C)C(C(OC)CC(=O)N1CCCC1C(OC)C(C(=O)NC(c2nccs2)Cc3ccccc3)C)C(C)CC)C(C)C)C(N(C)C)C(C)C,Training,0,0,308,0.17694210199014698,133.41000000000003,218.34839999999912,1.789293447923088,1482.4007611342565,785.1089999999999,5.190400000000009
489,490,110419-21-1,O=[N+]([O-])c3cc(c2c4ccccc4(c1cccc3(c12)))[N+](=O)[O-],Training,1,1,106,0.4067617049069634,86.28,81.68680000000003,2.289260908886707,994.8475196627456,292.25000000000006,4.303600000000002
490,491,11042-64-1,O=C(OC1CCC25(CC35(CCC4(C)(C(CCC4(C)(C3(CCC2(C1(C)(C)))))C(C)CCC=C(C)C))))C=Cc6ccc(O)c(OC)c6,Training,0,0,242,0.18271704979841105,55.760000000000005,178.28579999999948,1.1511116686148652,1336.5811460701443,602.9000000000003,10.147399999999996
491,492,110-44-1,O=C(O)C=CC=CC,Training,0,1,44,0.4302169742474306,37.3,31.589799999999986,3.5001125965545565,122.49022499567306,112.12799999999999,1.2033
492,493,110-46-3,O=NOCCC(C)C,Training,1,1,48,0.319285843467913,38.66,31.201999999999984,2.8140021483897266,63.449009551524824,117.148,1.7305
493,494,110-49-6,O=C(OCCOC)C,Training,1,1,48,0.3918906534324243,35.53,28.508999999999986,2.8223545542480317,70.07403392114696,118.13199999999999,0.19589999999999996
494,495,110520-17-7,n2ccc3cc4c5ccccc5(c1ccccc1c4(cc3(c2))),Training,1,1,102,0.26178540224276026,12.89,94.26100000000004,2.174067242281771,1078.1666469437955,279.342,5.6944000000000035
495,496,110-52-1,C(CCBr)CBr,Training,1,1,38,0.501801379792791,0.0,36.822,2.3390923149762908,17.509775004326936,215.91599999999997,2.556400000000001
496,497,110-54-3,CCCCCC,Training,0,0,38,0.4629542813199688,0.0,29.81599999999998,2.3390923149762908,12.0,86.178,2.5866000000000007
497,498,110-57-6,C(=CCCl)CCl,Training,1,1,36,0.3908172222297942,0.0,30.57999999999999,2.7343859935615473,34.81274391313339,124.998,2.0202
498,499,110-58-7,NCCCCC,Training,0,0,38,0.5130177383287362,26.02,28.579399999999985,2.3390923149762908,15.900134529890124,87.166,1.1353000000000002
499,500,110-59-8,N#CCCCC,Training,0,0,34,0.4659651090418909,23.79,25.137999999999987,2.5438576444484196,51.44900955152481,83.134,1.70018
500,501,110-61-2,N#CCCC#N,Training,0,0,30,0.43744452216721885,47.58,20.459999999999994,2.7835408277898814,79.09616281328597,80.09,0.81376
501,502,110-62-3,O=CCCCC,Training,0,0,36,0.3742788667470001,17.07,25.588999999999988,2.488403771876112,32.919684538544,86.134,1.3755
502,503,110-63-4,OCCCCO,Training,0,0,38,0.4690628122836084,40.46,23.405599999999993,2.3390923149762908,17.509775004326936,90.122,-0.24880000000000008
503,504,110690-43-2,N#Cc3ccc(nc3(OC(=O)c1cccc(c1)C(=O)N2C(=O)C(F)=CN(C2(=O))COCC))OC(=O)c4ccccc4,Training,0,0,206,0.2941130744902606,159.57999999999996,138.0274999999999,1.6008480923665367,1808.7448970982173,558.4780000000004,2.5366800000000005
504,505,110-71-4,O(C)CCOC,Training,1,0,38,0.4632611164076684,18.46,23.751999999999992,2.3390923149762908,17.509775004326936,90.122,0.2792
505,506,110-72-5,NCCNCC,Training,0,0,38,0.4586780147968549,38.05,27.59809999999999,2.3390923149762908,17.509775004326936,88.154,-0.44540000000000046
506,507,1107-26-2,O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,Training,0,0,166,0.2085243503670596,17.07,137.98399999999992,2.651336264618942,886.6961713281194,416.64900000000034,8.721900000000003
507,508,110783-84-1,O(c1cc(N)cc(OC)c1(N))C,Training,0,1,66,0.642586486769472,70.5,48.37080000000001,3.2197545691758087,261.38150377072884,168.196,0.8682000000000001
508,509,110786-18-0,O=C(OCc1ccccc1[N+](=O)[O-])c2ccccc2,Training,0,0,96,0.47937733188194726,69.44,68.65790000000003,2.074692261014119,595.4047764486287,257.24499999999995,2.9518000000000013
509,510,110-80-5,OCCOCC,Training,0,0,38,0.49472125079952195,29.46,23.57879999999999,2.3390923149762908,17.509775004326936,90.122,0.01519999999999988
510,511,110-82-7,C1CCCCC1,Training,0,0,36,0.42231618686094674,0.0,27.701999999999984,2.0,15.509775004326936,84.162,2.3406000000000002
511,512,110-83-8,C1=CCCCC1,Training,0,0,34,0.3925134126271643,0.0,27.607999999999986,2.2551447208210704,45.05865002596162,82.146,2.1166
512,513,110-85-0,N1CCNCC1,Training,0,0,36,0.4022372466625182,24.06,25.739399999999993,2.0,21.019550008653873,86.138,-0.8208000000000002
513,514,110-86-1,n1ccccc1,Training,0,0,30,0.4531479654842905,12.89,24.23699999999999,3.000000000000001,75.86113958768547,79.10199999999999,1.0816
514,515,110-88-3,O1COCOC1,Training,0,0,36,0.4161581596316085,27.69,17.855999999999998,2.0,21.509775004326936,90.078,-0.07769999999999999
515,516,110-91-8,O1CCNCC1,Training,0,0,36,0.4340574553786442,21.259999999999998,23.688699999999994,2.0,23.019550008653873,87.122,-0.39380000000000015
516,517,110-94-1,O=C(O)CCCC(=O)O,Training,0,0,52,0.5774203601545895,74.6,29.12259999999999,3.1028259423155773,104.12640240679957,132.115,0.32590000000000025
517,518,110-96-3,N(CC(C)C)CC(C)C,Training,0,0,56,0.6109187066585087,12.03,42.54570000000001,2.9146586255124634,49.58797503894243,129.24699999999999,1.888
518,519,110963-29-6,O=C(NN)c1[nH]c2ccccc2(c1(N)),Training,1,0,72,0.2965919952692699,96.92999999999999,54.364700000000006,2.682284866040378,488.517653178852,190.206,0.35359999999999936
519,520,111017-06-2,O=CN4c3cc1ccccc1c2c(OC)c(OC)cc(c23)CC4,Training,1,0,116,0.5486949278604308,38.77,91.67200000000005,2.2755653797943847,932.9350849648511,307.34900000000005,3.5291000000000023
520,521,111070-55-4,O=[N+]([O-])c2oc(C=Nn1nccc1)cc2,Training,1,1,76,0.4294446042700441,86.46,50.58140000000002,2.1421095829784855,485.71967211307646,206.16100000000003,1.2664999999999997
521,522,111070-57-6,O=C3C=C(C=C(c1ccccc1)N3(N=Cc2oc(cc2)[N+](=O)[O-]))c4ccccc4,Training,1,1,142,0.285903906448753,90.64,109.92840000000001,1.8273392433763307,1242.0548540553139,385.3790000000001,4.565700000000004
522,523,111-14-8,O=C(O)CCCCCC,Training,0,0,54,0.578064690530289,37.3,36.3948,2.8288681349096856,78.98533616859814,130.187,2.0414000000000003
523,524,111-15-9,O=C(OCCOCC)C,Training,1,1,54,0.41447898290641144,35.53,33.12599999999999,2.8288681349096856,80.37215811651096,132.159,0.586
524,525,111205-70-0,O=C(OC)c3oc(NO)c(c1ccccc1)c3(c2ccccc2),Training,0,1,116,0.5579777602524176,71.7,86.32870000000003,2.3294608173376763,809.7978045470884,309.321,4.2013000000000025
525,526,111-20-6,O=C(O)CCCCCCCCC(=O)O,Training,0,0,82,0.5622977280227048,74.6,52.207600000000035,2.9895441287192144,156.96081175542733,202.24999999999997,2.2763999999999998
526,527,111-21-7,O=C(OCCOCCOCCOC(=O)C)C,Training,1,0,94,0.4174003712731854,71.06,54.90400000000004,2.9847083013580864,181.48593526684053,234.24799999999996,0.14579999999999949
527,528,111238-10-9,O=C4C=Cc3c(ccc2cc1ccccc1c(c23)C)C4(=O),Training,1,1,100,0.4562203384585343,34.14,84.56250000000006,2.2146771737797533,977.6850071803799,272.30300000000005,4.080020000000002
528,529,111-24-0,C(CCBr)CCBr,Training,1,1,44,0.5139783772382743,0.0,41.439000000000014,2.447472887876344,25.26112492884004,229.94299999999996,2.9465000000000012
529,530,111249-52-6,Nc3cc(c2[nH]c1ccccc1c2c3C)C,Training,1,1,80,0.5475655158805584,41.81,69.69110000000002,2.65633873123702,692.5844816771602,210.27999999999997,3.5201400000000023
530,531,111-30-8,O=CCCCC=O,Training,1,0,40,0.38171019543846896,34.14,25.97899999999999,2.679549206552144,51.10049400592804,100.11699999999999,0.5545
531,532,111348-61-9,O=C(O)C(NC(=O)C)CSC(=C(Cl)Cl)Cl,Training,1,1,86,0.8146620732829242,66.4,62.28350000000001,4.257763307974194,291.20499719279684,292.571,2.1519000000000004
532,533,111380-08-6,O=Nc1c(ncn1C)c2ccccc2,Training,1,1,70,0.6778442648594043,47.25,54.099000000000025,2.571902313969798,447.6455999296688,187.20200000000003,2.4850000000000003
533,534,111380-09-7,O=Nc1ncn(c1c2ccccc2)C,Training,1,1,70,0.6778442648594043,47.25,54.099000000000025,2.608058753604079,447.6455999296687,187.202,2.4850000000000003
534,535,111380-10-0,O=[N+]([O-])c2ncn(c2(c1ccccc1))C,Training,0,1,76,0.5535471513966052,60.96,55.29840000000003,2.6162007607910405,490.6235375029438,203.20100000000002,1.9952999999999999
535,536,111-40-0,NCCNCCN,Training,0,0,44,0.37910128567036666,64.07,30.978499999999997,2.447472887876344,26.115877901113386,103.16900000000001,-1.506599999999999
536,537,111-41-1,OCCNCCN,Training,1,0,44,0.3814524418111515,58.28,29.009899999999995,2.447472887876344,28.870765403276856,104.15300000000002,-1.4729999999999992
537,538,111-42-2,OCCNCCO,Training,0,0,44,0.3837448438131587,52.489999999999995,27.041299999999993,2.447472887876344,28.870765403276856,105.137,-1.4393999999999998
538,539,111-44-4,O(CCCl)CCCl,Training,1,1,44,0.4274047163232894,9.23,32.258999999999986,2.447472887876344,28.870765403276856,143.013,1.4806000000000001
539,540,111-46-6,OCCOCCO,Training,0,0,44,0.4512483454757534,49.69,24.99059999999999,2.447472887876344,26.115877901113386,106.121,-1.0124
540,541,111467-88-0,O(C=CC=CC=CC=CC=CCC)C,Training,1,1,76,0.45722587088268585,9.23,63.00000000000003,3.624379619046846,215.96117768979957,190.28599999999997,3.7813000000000025
541,542,111-49-9,N1CCCCCC1,Training,0,0,42,0.480091881213863,12.03,31.337699999999987,2.0416666666666665,23.79319390447952,99.177,1.15
542,543,111574-85-7,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=C(Cl)Cl)Cl,Training,1,1,142,0.3118403972107893,158.82,94.46440000000001,4.779246640193027,556.2137047962916,436.701,0.4403000000000002
543,544,1116-40-1,N(CC(C)C)(CC(C)C)CC(C)C,Training,0,0,80,0.6137536063538864,3.24,60.95400000000006,3.8742731312899434,92.51844668461854,185.35499999999996,3.256400000000002
544,545,111-64-8,O=C(CCCCCCC)Cl,Training,1,0,60,0.4334255661803472,17.07,44.23600000000002,2.838589121813916,91.25838096618139,162.66000000000003,3.112300000000002
545,546,1116-54-7,O=NN(CCO)CCO,Training,1,1,54,0.37161899658570136,73.13000000000001,31.539599999999986,3.2852998242074736,72.2129994085646,134.13500000000002,-1.0455999999999999
546,547,111-66-0,C=CCCCCCC,Training,0,0,48,0.37835862251165964,0.0,38.956,2.6162930904179853,46.0,112.216,3.142800000000002
547,548,111-69-3,N#CCCCCC#N,Training,0,0,42,0.515241193724221,47.58,29.69399999999999,2.7739011632941284,99.47067498701918,108.144,1.59396
548,549,111712-45-9,O=P(OC(C)C(CBr)Br)(OC(C)C(CBr)Br)OC(C)C(CBr)Br,Training,1,0,140,0.16367733453838115,44.760000000000005,118.77450000000003,5.138521478498459,325.1563106575554,739.694,6.785000000000005
549,550,111712-46-0,O=P(OCC(C)(CBr)Br)(OCC(C)(CBr)Br)OCC(C)(CBr)Br,Training,0,0,140,0.16358713461975577,44.760000000000005,118.84050000000003,4.931297794753814,347.95349900691116,739.694,6.789800000000005
550,551,111712-47-1,O=P(OCC(C(C)Br)Br)(OCC(C(C)Br)Br)OCC(C(C)Br)Br,Training,1,0,140,0.16367733453838115,44.760000000000005,118.77450000000003,4.71792817105667,319.1563106575555,739.694,6.785000000000005
551,552,111712-48-2,O=P(OCC(C(C)(C)Br)Br)(OCC(C(C)(C)Br)Br)OCC(C(C)(C)Br)Br,Training,0,1,158,0.14912423611757245,44.760000000000005,132.62549999999996,5.044065118900802,405.65931759432476,781.775,7.955300000000006
552,553,111712-49-3,O=P(OCCC(CBr)Br)(OCCC(CBr)Br)OCCC(CBr)Br,Training,0,1,140,0.13726808659077994,44.760000000000005,118.84050000000003,4.349677928329262,291.1238961986821,739.694,6.789800000000004
553,554,111712-50-6,CC(C(CCl)Br)Br,Training,1,1,44,0.6611246347104236,0.0,41.82400000000001,3.144208207369825,46.954453363209694,250.361,2.772100000000002
554,555,111712-51-7,CC(C)(C(CCl)Br)Br,Training,0,0,50,0.672109001772397,0.0,46.44100000000002,3.623281003705976,67.3191464189835,264.38800000000003,3.162200000000002
555,556,111-71-7,O=CCCCCCC,Training,0,0,48,0.3951230978044112,17.07,34.822999999999986,2.6162930904179853,50.34851554559677,114.188,2.1557000000000004
556,557,111753-73-2,N#CC(=C(c1ccc(OC)cc1)c2ccc(OC)cc2)CCC(=O)O,Training,0,0,128,0.7753138441586118,79.55,94.49280000000006,2.5516794593087453,749.5849522296821,337.3750000000001,3.8940800000000015
557,558,111-76-2,OCCOCCCC,Training,0,0,50,0.540825251834061,29.46,32.81279999999998,2.53006045688352,31.509775004326936,118.176,0.7953999999999999
558,559,111-83-1,CCCCCCCCBr,Training,0,1,56,0.4448633678942572,0.0,47.17000000000003,2.595082706793886,37.832293921787276,193.128,3.741800000000003
559,560,111-84-2,CCCCCCCCC,Training,0,0,56,0.4777243799437154,0.0,43.667000000000016,2.595082706793886,33.30296890880646,128.259,3.7569000000000026
560,561,111858-64-1,O=NN(c1ccc(cc1)C(=O)O)C2OCC(O)C(O)C2(O),Training,1,1,114,0.4228331753913543,139.89000000000001,69.43570000000003,2.2266575370826365,520.8421563422899,298.251,-0.6883999999999999
561,562,111858-66-3,O=NN(CCc2c[nH]c1ccccc12)C3OCC(O)C(O)C3(O),Training,1,1,124,0.45918566590059234,118.38000000000001,82.26410000000003,1.6899820486403545,675.9310303413262,321.333,0.13279999999999992
562,563,111858-68-5,O=NN(c1ccc(cc1)C)CC2(O)(OCC(O)C(O)C2(O)),Training,1,1,116,0.42728203219006533,122.82000000000002,73.24220000000003,2.1710699606256902,495.93978159076187,298.29499999999996,-0.7156800000000001
563,564,111-87-5,OCCCCCCCC,Training,0,0,56,0.5470483699238978,20.23,40.461800000000004,2.595082706793886,37.832293921787276,130.231,2.3392
564,565,111-90-0,OCCOCCOCC,Training,0,1,56,0.5208371951853752,38.69,34.39779999999999,2.595082706793886,41.567631415296866,134.175,0.03179999999999983
565,566,111-92-2,N(CCCC)CCCC,Training,0,0,56,0.5419214669824942,12.03,42.68570000000002,2.595082706793886,37.832293921787276,129.24699999999999,2.1761999999999997
566,567,1119-40-0,O=C(OC)CCCC(=O)OC,Training,0,0,64,0.5618596941783155,52.60000000000001,37.883,3.2703753945873237,125.3759999531186,160.16899999999998,0.5026999999999999
567,568,111-94-4,N#CCCNCCC#N,Training,0,0,48,0.5503756038673703,59.61,33.329699999999995,2.787167523586374,112.21884910034808,123.15899999999999,0.40336
568,569,1119-48-8,O=C(O)CCCNC,Training,0,0,48,0.5121776256795705,49.33,30.796499999999988,2.8223545542480317,72.82892142331043,117.14800000000001,0.07060000000000005
569,570,111955-19-2,O=NN(c1ccc(cc1)C)C2OCC(O)C(O)C2(O),Training,1,1,104,0.5232631116366488,102.59000000000002,67.21340000000004,2.2191905637293776,438.25081254350005,268.26899999999995,-0.07818000000000008
570,571,111955-22-7,OC3COC(NCCc2c[nH]c1ccccc12)C(O)C3(O),Training,1,1,114,0.5347388390053883,97.74000000000001,77.76580000000003,1.564609402062361,600.1260719558696,292.33500000000004,-0.26100000000000106
571,572,111959-96-7,c1ccc(cc1)CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl,Training,1,1,92,0.5632751204332558,0.0,81.05400000000002,2.6981833779773723,434.4348293962956,348.5089999999999,6.452000000000001
572,573,111-96-6,O(C)CCOCCOC,Training,0,0,56,0.4887535185088601,27.69,34.57099999999999,2.595082706793886,41.567631415296866,134.175,0.29580000000000006
573,574,111990-50-2,O1CC1CCc3cccc2ccccc23,Training,1,1,76,0.6899946498715526,12.53,62.00900000000004,1.9343076282363665,466.2273243185237,198.265,3.1712000000000016
574,575,1120-21-4,CCCCCCCCCCC,Training,0,0,68,0.4526177505443085,0.0,52.90100000000004,2.6909155266923976,49.05865002596163,156.313,4.537100000000004
575,576,112022-05-6,O=C(NCCN(C)C)c2cccc1cc3ccccc3(cc12),Training,1,1,112,0.7484433688737193,32.34,92.34120000000004,1.9830656319339797,823.8976634649379,292.38200000000006,3.2844000000000015
576,577,112022-06-7,O=C(NCCN(C)C)c1cccc2C(=O)c3ccccc3(C(=O)c12),Training,1,1,122,0.7946267047535492,66.48,90.63620000000004,1.994471974277447,840.2555866449412,322.3640000000001,1.7534
577,578,112022-07-8,O=C(NCCN(C)C)c2cccc3C(=O)c1ccccc1Sc23,Training,1,1,118,0.7500972430106251,49.410000000000004,96.48820000000005,2.0767676574924288,931.0968326986444,326.42100000000005,2.706100000000001
578,579,112022-08-9,O=C(NCCN(C)C)c1cccc2C(=O)c3ccccc3(Oc12),Training,1,1,118,0.750757211021272,62.550000000000004,90.87720000000004,2.0767676574924288,928.341945196481,310.35300000000007,2.2375999999999996
579,580,112022-09-0,O=C(NCCN(C)C)C1=CC=CN2C(=O)c3ccccc3(N=C12),Training,1,1,118,0.7339332967736694,66.71000000000001,89.85520000000004,2.0767676574924288,930.6686144233503,310.3570000000001,1.1390999999999993
580,581,112022-10-3,O=C(NCCN(C)C)c2cccc1Oc3ccccc3(Oc12),Training,1,1,114,0.8044383542056655,50.80000000000001,83.91920000000005,1.8205704390446458,698.0534477138222,298.3420000000001,2.8760000000000012
581,582,112022-13-6,O=C(NCCN(C)C)c2cccc1Oc3ccccc3(Nc12),Training,1,1,114,0.7773104405441716,53.60000000000001,87.12790000000005,1.8205704390446458,698.0534477138222,297.35800000000006,2.8273
582,583,1120-36-1,C=CCCCCCCCCCCCC,Training,0,0,84,0.3029028793861848,0.0,66.65800000000006,2.8140832857575684,104.60593781761291,196.37799999999996,5.483400000000005
583,584,1120-71-4,O=S1(=O)(OCCC1),Training,1,1,42,0.4155039471976141,43.370000000000005,24.35579999999999,2.762020467830416,133.56295496093253,122.145,-0.26349999999999985
584,585,112077-92-6,O=C(ON(C(=O)C)c1ccccc1C)C,Training,0,1,80,0.6597993715533482,46.61,56.10500000000003,3.0425569072870795,387.1743532955768,207.22899999999998,1.82602
585,586,1121-55-7,n1cccc(c1)C=C,Training,0,0,40,0.5295933337569039,12.89,34.328,2.9910469146846217,167.00151696675914,105.13999999999999,1.7246
586,587,112-24-3,NCCNCCNCCN,Training,1,1,62,0.3159259759712412,76.1,43.84820000000001,2.6476048489438337,49.70950594454669,146.238,-1.916999999999998
587,588,1122-54-9,O=C(c1ccncc1)C,Training,0,0,46,0.5237435952028575,29.96,34.2415,2.981454614041131,205.415952604261,121.13899999999998,1.2842
588,589,1122-58-3,n1ccc(cc1)N(C)C,Training,0,0,48,0.5550894783938017,16.130000000000003,38.56400000000001,2.8482340505977515,169.53084197973996,122.17099999999998,1.1476
589,590,1122-62-9,O=C(c1ncccc1)C,Training,0,0,46,0.5237435952028574,29.96,34.2415,2.981454614041131,205.415952604261,121.13899999999997,1.2842
590,591,112-27-6,OCCOCCOCCO,Training,1,0,62,0.4571376225737072,58.92,35.809599999999996,2.6476048489438337,49.70950594454669,150.174,-0.9958000000000002
591,592,112-30-1,OCCCCCCCCCC,Training,0,0,68,0.5380402798848124,20.23,49.69580000000003,2.6909155266923976,53.89311688209828,158.285,3.1194000000000015
592,593,112309-61-2,O=C1OC(O)C(=C1Cl)C,Training,1,1,50,0.5053367646555652,46.53,30.651799999999998,2.9203676896441446,184.64212879308846,148.545,0.3744
593,594,112309-62-3,O=C(O)C=C(C(Cl)Cl)C(Cl)Cl,Training,1,1,64,0.6054728728198703,37.3,46.70680000000001,4.461857354572582,165.32123112606797,237.89700000000002,2.6048
594,595,112-34-5,OCCOCCOCCCC,Training,0,0,68,0.5367500089766016,38.69,43.63180000000002,2.6909155266923976,58.35751032880843,162.22899999999998,0.8119999999999996
595,596,112-36-7,O(CC)CCOCCOCC,Training,0,0,68,0.49969677918500727,27.69,43.80500000000002,2.6909155266923976,58.35751032880843,162.22899999999998,1.076
596,597,112368-25-9,O=C(O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,Training,0,0,92,0.8363072886011037,66.39999999999999,66.97150000000002,2.7214645979166123,462.3544992160518,296.53700000000003,3.4501000000000017
597,598,112368-27-1,O=C2N(c1ccc(c(c1Cl)Cl)Cl)C(=O)CC2,Training,0,0,84,0.583693531542831,37.38,63.19900000000001,2.5244761537641405,471.1976404593662,278.52200000000005,3.3002000000000002
598,599,112380-29-7,O=NN(C(=NO)C=O)CC,Training,1,1,56,0.15091521569174707,82.33000000000001,33.460499999999996,4.235308172347889,155.82680599646994,145.11799999999997,-0.023699999999999832
599,600,112380-30-0,O=NN(C(=NO)C=O)CCCC,Training,1,1,68,0.16600058347442317,82.33000000000001,42.69450000000002,4.119241823649407,180.8771237954945,173.17199999999994,0.7565000000000002
600,601,1124-33-0,O=[N+]([O-])c1cc[n+]([O-])cc1,Training,1,1,52,0.24238619463289307,70.08,32.056400000000004,3.003400684579818,243.57490540428347,140.09799999999998,0.22819999999999996
601,602,112-49-2,O(C)CCOCCOCCOC,Training,1,0,74,0.4761817023320393,36.92,45.39000000000002,2.72724281291869,67.45811190640111,178.22799999999998,0.3124
602,603,112-52-7,CCCCCCCCCCCCCl,Training,0,0,80,0.3413131122861695,0.0,62.56400000000006,2.7581498184332935,71.19366193720087,204.78499999999997,5.146100000000005
603,604,112-53-8,OCCCCCCCCCCCC,Training,0,0,80,0.5129821812363801,20.23,58.92980000000006,2.7581498184332935,71.19366193720087,186.33899999999997,3.899600000000003
604,605,112-55-0,CCCCCCCCCCCCS,Training,0,0,80,0.38029086892907266,0.0,65.69700000000005,2.7581498184332935,71.19366193720087,202.40699999999998,4.837100000000006
605,606,112-56-1,N#CSCCOCCOCCCC,Training,0,0,76,0.4245879602035983,42.25,54.61700000000004,2.803610223217193,136.06661631852646,203.30699999999996,2.03398
606,607,112-57-2,NCCNCCNCCNCCN,Training,1,1,80,0.24887563434161078,88.13,56.71790000000002,2.7581498184332935,78.60357147141794,189.307,-2.3273999999999972
607,608,112575-91-4,O=C1C=C3c4cc5ccccc5(cc4(c2cccc(C1(=O))c23)),Training,1,1,102,0.456476660095564,34.14,85.80050000000004,1.9623396031266438,1054.4903484865258,282.298,4.017300000000002
608,609,112575-92-5,OC3C=C2c4cc5ccccc5(cc4(c1cccc(c12)C3(O))),Training,1,1,106,0.5177042788782357,40.46,87.42960000000002,1.920788898720321,968.6032297624222,286.33,3.659800000000003
609,610,112-62-9,O=C(OC)CCCCCCCC=CCCCCCCCC,Training,0,0,124,0.20427325727291779,26.3,91.46800000000007,3.098746386670374,245.9509084662627,296.495,6.1969000000000065
610,611,112653-29-9,OCC(NC1CC(O)(CO)C(O)C(O)C1(O))CO,Training,0,0,108,0.24788620199052747,153.64,59.55630000000004,2.7894978786896307,262.6107499660216,267.278,-4.492399999999994
611,612,112654-68-9,O=C1OC(C=C1Cl)=C(Cl)Cl,Training,1,1,54,0.5597248920610178,26.3,38.760000000000005,2.9546592526396336,237.27761831561014,199.42,2.3125999999999998
612,613,1126-61-0,Oc1ccc(cc1(O))CC=C,Training,1,0,58,0.49840368817018954,40.46,43.672600000000024,2.9473707295369227,266.26528506874683,150.177,1.8262999999999998
613,614,1126-76-7,O1CC1CCc2ccccc2,Training,1,1,58,0.5972860668571741,12.53,44.50300000000003,1.8511911397161591,213.57420335781512,148.20499999999998,2.018
614,615,112-70-9,OCCCCCCCCCCCCC,Training,0,0,86,0.4932559566480433,20.23,63.54680000000006,2.7847655305545773,79.23635259028,200.36599999999996,4.289700000000004
615,616,112725-15-2,O=NN(C)C(OC(=O)C)C(=O)C,Training,1,1,68,0.260838561576826,76.04,39.79300000000001,4.320972532888676,203.724766224368,174.15599999999998,0.07779999999999987
616,617,112-73-2,O(CCOCCCC)CCOCCCC,Training,0,0,92,0.4712790638749647,27.69,62.27300000000006,2.8079257388805234,95.04035409497882,218.33699999999993,2.636400000000001
617,618,1127-45-3,[O-][n+]2cccc1cccc(O)c12,Training,0,0,60,0.4655015858677855,47.17,44.57280000000002,2.9609415115705566,389.0480911891211,161.15999999999997,1.1788
618,619,112-80-1,O=C(O)CCCCCCCC=CCCCCCCCC,Training,0,0,118,0.2905169417988814,37.3,87.08780000000007,3.0661578008843375,233.5727213605218,282.46799999999996,6.1085000000000065
619,620,112-92-5,OCCCCCCCCCCCCCCCCCC,Training,0,0,116,0.32906087107631243,20.23,86.63180000000008,2.8766966445353965,128.62570933197804,270.5009999999999,6.240200000000007
620,621,1129-52-8,O1C(OC(OC1CCl)CCl)CCl,Training,1,1,72,0.6976510354274783,27.69,46.77900000000002,2.405033205582181,105.43228035743822,235.49399999999997,1.7445
621,622,112-95-8,CCCCCCCCCCCCCCCCCCCC,Training,0,0,122,0.2366584358714344,0.0,94.4540000000001,2.8896766777949185,132.11730005192322,282.5559999999999,8.048000000000007
622,623,112965-21-6,OC(C=CC(C)C3CCC2C(=CC=C1C(=C)C(O)CC(O)C1)CCCC23(C))C4CC4,Training,0,0,166,0.5512651961830369,60.69,121.76040000000006,1.4835572427136636,743.2071381686682,412.6140000000004,5.090600000000005
623,624,113058-38-1,Oc2ccc3c1ccccc1c4cc5ccccc5(cc4(c3(c2))),Training,1,1,108,0.273953292715243,20.23,98.13080000000004,2.161254450070384,1218.4603210655944,294.35300000000007,6.0050000000000034
624,625,113058-39-2,Oc2cccc3c4cc5ccccc5(cc4(c1ccccc1c23)),Training,1,1,108,0.273953292715243,20.23,98.13080000000002,2.1842146029280984,1218.4603210655941,294.35300000000007,6.0050000000000034
625,626,113163-21-6,OC2C=Cc1c3ncccc3(ccc1C2(O)),Training,1,0,80,0.6993314328514519,53.35000000000001,61.74360000000003,2.3424763800312483,577.1543443266695,213.23600000000002,1.6558999999999997
626,627,113163-22-7,OC3c2ccc1cccnc1c2C4OC4(C3(O)),Training,1,0,86,0.6633750883771016,65.88000000000001,60.323600000000035,2.051133131833495,612.6361061409639,229.23499999999999,1.0826
627,628,113163-23-8,n1cccc2ccc3c(c12)CCC4OC34,Training,0,1,74,0.6064799515117929,25.42,57.67800000000003,2.065516616836355,549.2272921324729,197.23699999999997,2.6209000000000007
628,629,113163-24-9,n1cccc2ccc3c(c12)C4OC4(CC3),Training,1,0,74,0.6064799515117929,25.42,57.67800000000003,2.093864064078623,549.2272921324729,197.23699999999997,2.6209000000000007
629,630,113202-60-1,O=Cc1cc(OC(=O)C)c2c(c1)N3OC(OC(=O)C)(C2COC(=O)N)C4N(C(=O)C)C4(C3),Training,1,1,170,0.2869038194068374,154.54000000000002,104.43890000000003,1.9490527867186547,1041.3870284012971,447.40000000000026,0.22720000000000096
630,631,113202-71-4,O=Nc1cc3c4ccccc4(ccc3(c2ccccc12)),Training,1,1,94,0.32473469448098713,29.43,84.41500000000003,2.3351640106811815,972.6936171517943,257.29200000000003,5.544100000000003
631,632,113393-59-2,OCC2=CC=C1C2(=CC(=CC=C1C)C(=C)C),Training,1,1,82,0.8056289888295658,20.23,68.43180000000002,2.732735269893355,511.27738574126823,212.29199999999997,3.6252200000000023
632,633,1135-14-4,Nc1ccc(cc1)Sc2ccccc2,Training,1,1,70,0.753312840390923,26.02,61.419400000000024,2.155110851234288,394.42672290326925,201.294,3.4200000000000017
633,634,1135-24-6,O=C(O)C=Cc1ccc(O)c(OC)c1,Training,0,0,74,0.715320210715463,66.76,51.32860000000002,2.9485073365729093,368.38478965282144,194.18599999999998,1.4986
634,635,113600-15-0,Fc1ccc2cc3c5cccc4cccc(c3(cc2(c1)))c45,Training,1,1,98,0.334404036512185,0.0,85.84200000000003,1.9841923915036574,1038.9975159102783,270.30600000000004,5.779500000000003
635,636,113600-17-2,Fc1cccc2cc3c5cccc4cccc(c3(cc12))c45,Training,1,1,98,0.334404036512185,0.0,85.84200000000003,2.01351782432633,1038.9975159102785,270.30600000000004,5.779500000000003
636,637,113779-16-1,c1ccc2c(c1)c6cccc5cc4C=Cc3ccc2c(c34)c56,Training,1,1,100,0.22802202618184741,0.0,96.58000000000004,2.1393948323646663,1255.4203568882174,276.338,6.221000000000003
637,638,113-98-4,O=C(O)C3N2C(=O)C(NC(=O)Cc1ccccc1)C2SC3(C)(C),Training,0,0,122,0.7977632704521287,86.71000000000001,85.80450000000005,1.66490359617118,661.3038986246086,334.39700000000005,0.8608000000000011
638,639,114020-51-8,O=[N+]([O-])C3c4ccc1OCOc1c4(c2cccc(OC)c2C3),Training,1,1,112,0.6295063555930983,70.83000000000001,77.99240000000003,2.0427364109348627,786.3459002499101,299.2820000000001,2.9648000000000003
639,640,1141-35-1,n1c(oc2ccccc12)c3ccc(cc3)Cl,Training,0,0,78,0.6266308985958802,26.03,64.45500000000003,2.150228179083263,594.7325666252442,229.666,4.148200000000002
640,641,114231-14-0,O=C4C=C(c1ccccc1)N(c2cc(OC)cc(OC)c2Cl)C(c3ccc(F)cc3)=C4C,Training,0,1,162,0.3592409204975375,40.46,125.72000000000004,2.188591890262443,1332.2710884235535,449.9090000000001,6.289620000000005
641,642,114-26-1,O=C(Oc1ccccc1(OC(C)C))NC,Training,1,1,82,0.8296418352028072,47.56,57.28970000000003,2.8094532073233354,336.3598482774643,209.24499999999998,2.192
642,643,114416-29-4,OC2C=Cc1c3cccnc3(ccc1C2(O)),Training,0,1,80,0.6993314328514519,53.35000000000001,61.74360000000003,2.3424763800312483,577.1543443266695,213.236,1.6558999999999997
643,644,114451-08-0,O=[N+]([O-])c2nc1c3cccnc3(ccc1n2C),Training,1,1,84,0.4714564725735218,73.85,62.66940000000002,2.51150619683513,747.6458721116479,228.211,2.0296999999999996
644,645,114454-59-0,O=[N+]([O-])c5ccc4c3c5(c1ccccc1c2cccc(c23)C(O)C4(O)),Training,1,1,122,0.31189730603236865,83.60000000000001,95.53400000000003,2.2212389691008663,1214.9023169207187,331.32700000000006,4.134800000000004
645,646,114460-38-7,Oc3ccc4ccc2ccc1ccn(c1c2c4(c3))C,Training,1,1,92,0.4629862852938187,25.16,79.59580000000004,2.3863569150063326,934.1144172463221,247.297,4.190300000000002
646,647,114460-39-8,Oc3ccc4ccc2ccc1nc(n(c1c2c4(c3))C)C,Training,1,1,98,0.48807403501898305,38.050000000000004,82.12780000000004,2.375797438293342,982.701711959418,262.312,3.8937200000000027
647,648,114480-41-0,O=C(Nc2nc1c3cccnc3(cc(c1n2C)C))C,Training,1,1,96,0.7249782294929458,59.81,75.05570000000002,2.4129371958428933,803.9125180111026,254.29299999999998,2.38832
648,649,114488-79-8,O=C(O)C5(C)(CCCC2(C)(C5(CCC14(CC(O)(CCC12)C3(OC3)C4)))),Training,0,0,134,0.7214300087908724,70.06,88.44860000000006,1.5594907512674487,608.7601063032595,334.45600000000013,3.3678000000000026
649,650,1146-04-9,O=C3C1=CC(C)(C)C(O)C1=C(C)C2(CC2)C3(O)C,Training,1,1,98,0.6863054863454049,57.53,67.86860000000004,2.2759606624993114,515.8568036589015,248.32199999999995,1.7438999999999998
650,651,114607-46-4,O=C(O)C(=O)Nc1cccc(c1)c2nn[nH]n2,Training,0,0,86,0.6220461403081645,120.86,55.879200000000004,2.23312466081734,551.518785853103,233.187,-0.11020000000000046
651,652,114717-14-5,O=C(O)C(N)Cn1cncc1,Training,1,1,60,0.6040743370891754,81.14,37.838200000000015,2.4987607772382443,231.98525149250435,155.157,-0.7049999999999996
652,653,1147-55-3,O=C(Nc1ccc2c(c1)Cc3cccc(O)c23)C,Training,1,0,90,0.685593258182944,49.33,70.65250000000003,2.079352038399099,646.9370156452684,239.27399999999997,2.921800000000001
653,654,114-83-0,O=C(NNc1ccccc1)C,Training,1,1,58,0.620750280854386,41.13,43.88140000000002,2.453018743531937,233.10719092921434,150.18099999999998,1.1496
654,655,114838-69-6,O=CC2=C1CC(C)(C)CC1(O)C(OC(=O)C)C3(C)(CC23(C=O)),Training,1,0,120,0.632169240914813,80.67,77.82980000000003,2.2384324635483774,618.5388370679829,306.35800000000006,1.5735999999999999
655,656,1148-79-4,n1ccccc1c2nc(ccc2)c3ncccc3,Training,1,1,86,0.6818492617177718,38.67,70.69900000000003,2.053580217290234,581.4164691371789,233.27400000000003,3.2056000000000013
656,657,114882-46-1,O=Nc2ccc3ccc4cc1ccccc1c5ccc2c3c45,Training,1,1,102,0.2061416820820953,29.43,93.10700000000004,2.1821425834786945,1190.1982587252537,281.3140000000001,6.135100000000003
657,658,114899-77-3,O=C(Oc2c(c1OCOc1c6c2C9C5N(C(O)C4N(C)C5(c3c(O)c(OC)c(cc3C4)C))C6COC(=O)C8(NCCc7cc(O)c(OC)cc78)CS9)C)C,Training,1,1,286,0.22630334308273858,168.72,194.5790999999995,1.3204367109905328,2127.995710636181,761.85,3.413240000000002
658,659,1149-99-1,O=C3C1=CC(C)(CO)C(O)C1=C(C)C2(CC2)C3(O)C,Training,1,1,104,0.6518009711316016,77.76,69.28040000000003,2.2481677960731834,536.3488285445909,264.32099999999997,0.7162999999999999
659,660,115-02-6,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,Training,1,1,66,0.22521586540389837,126.02,36.253599999999985,3.7546353401542985,232.84783152078978,173.128,-1.7578999999999994
660,661,115044-41-2,ONc2nc1c3nc(cnc3(ccc1n2C))C,Training,1,1,86,0.6200562116312643,75.86000000000001,63.95620000000002,2.4989223335374118,718.5220817986575,229.243,1.6260199999999998
661,662,115066-03-0,O2CCc1c3cccc(c3([nH]c1C2(C)CC))CC,Training,0,0,96,0.849063124501491,25.02,74.97570000000005,2.2986754312729505,584.0396400332783,243.34999999999994,3.928200000000002
662,663,115-07-1,C=CC,Training,1,0,18,0.3570688167166915,0.0,15.871000000000002,2.1874960973678963,7.5097750043269365,42.080999999999996,1.1923
663,664,115084-47-4,ONc1ccc(cc1Cl)Cc2ccc(N)c(c2)Cl,Training,1,0,94,0.589809924013445,58.28,75.53160000000001,2.228291683125105,572.9128566848304,283.158,3.967500000000001
664,665,115084-48-5,Oc1cc(cc(c1(N))Cl)Cc2ccc(N)c(c2)Cl,Training,0,1,94,0.5835045621501754,72.27,76.19960000000002,2.3104050686456095,576.5353824277182,283.158,3.4542
665,666,115085-17-1,O1C=CC=Cc2c1c4cc5ccccc5(cc4(c3ccccc23)),Training,1,1,108,0.2825314326865271,9.23,97.76200000000003,2.0751085238074314,1132.9104319629298,294.353,6.065500000000004
666,667,115091-98-0,O(C=CC=CC=CC=CC=CCCCC)C,Training,1,1,88,0.3294661479282633,9.23,72.23400000000004,3.5819241499223686,267.1595387832714,218.33999999999995,4.561500000000004
667,668,115-11-7,C=C(C)C,Training,0,0,24,0.3695110694427644,0.0,20.487999999999996,2.8030394876740514,23.019550008653873,56.10799999999999,1.5824
668,669,115165-01-0,Oc3cccc4c1ccccc1c2cc5ccccc5(cc2c34),Training,0,1,108,0.273953292715243,20.23,98.13080000000004,2.1929138830976007,1218.4603210655944,294.35300000000007,6.0050000000000034
669,670,115217-02-2,Oc1ccc(cc1)C3=C(c2ccc(O)cc2C3C)CC,Training,0,0,102,0.837643372989383,40.46,81.73360000000004,2.1726700612305474,681.0644522255075,266.34,4.535700000000002
670,671,1152-48-3,O=C(C=Cc1ccccc1)c2ccc(cc2)[N+](=O)[O-],Training,1,0,94,0.3624325584082813,60.209999999999994,72.90290000000002,2.1190220012589855,615.5987633790621,253.257,3.4909000000000026
671,672,115314-17-5,O=[N+]([O-])c1cccc(c1)S(=O)(=O)OCC2OC2,Training,1,0,92,0.3337897798570656,99.04,55.97420000000003,2.1854631398589808,536.1719898776204,259.239,0.6989
672,673,115-32-2,OC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)C(Cl)(Cl)Cl,Training,0,0,106,0.6824161965725928,20.23,86.1928,2.6223747107902757,540.9564823741972,370.4899999999999,5.599500000000002
673,674,115340-67-5,O=CC(=C(C(=O)O)Cl)C(Cl)Cl,Training,1,1,62,0.44339826767184765,54.370000000000005,42.07280000000001,4.826567071121088,209.01818230486916,217.435,1.5665
674,675,115-39-9,O=S4(=O)(OC(c1cc(c(O)c(c1)Br)Br)(c2cc(c(O)c(c2)Br)Br)c3ccccc34),Training,0,0,150,0.3197924702375183,83.83000000000001,121.60839999999997,2.1641914413846886,1169.8313978017961,669.9670000000001,6.158600000000004
675,676,115453-71-9,O=C(O)C(N)CSC=CCl,Training,1,1,58,0.6749796831473635,63.31999999999999,43.062200000000004,3.3922532402990146,139.60964047443682,181.64400000000003,0.8415000000000004
676,677,115453-72-0,O=C(O)C(N)CSC(=C(C(Cl)(Cl)Cl)Cl)Cl,Training,1,1,88,0.7759242491338317,63.31999999999999,67.09120000000001,4.37188791382944,277.1860440862629,333.451,3.1484000000000005
677,678,115459-65-9,O=C(OCC1OC1)c2ccc(cc2)[N+](=O)[O-],Training,1,1,84,0.33071131277112265,81.97,53.11890000000002,1.9629535123120057,409.72249499610166,223.184,1.1503999999999999
678,679,115-53-7,O=C3C(OC)=CC4C2N(C)CCC4(c1c(O)c(OC)ccc1C2)(C3),Training,0,0,128,0.8994421523150167,59.0,89.28180000000005,1.970986439711085,741.1274901279537,329.3960000000001,2.0180999999999996
679,680,1155-38-0,O3C4c5ccccc5(c2cc1ccccc1c(c2C34)C),Training,1,1,96,0.5201339718934309,12.53,80.68800000000005,1.9448630251294414,862.7692903384005,258.32,4.941220000000003
680,681,115550-35-1,O=C(O)C2=CN1c3c(OCN1C)c(c(F)cc3(C2(=O)))N4CCN(C)CC4,Training,1,1,138,0.8339087025992016,78.24999999999999,94.47130000000004,2.004088915400979,965.614817526129,362.36100000000016,0.5083000000000002
681,682,115609-71-7,n1cc(nc2c1c3nc(N)n(c3(cc2C))C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.5965752801700535,741.5606544292405,227.27099999999996,1.7155399999999998
682,683,115655-93-1,O=C1C=CCCC1C(O)(C)CCC=C(C)C,Training,1,0,90,0.7423277053515677,37.3,66.15980000000005,2.5855034868949374,306.69703109119354,222.32799999999997,3.0191000000000017
683,684,115664-50-1,O=[N+]([O-])c2ccc3ccc4c(O)ccc5c1ccccc1c2c3c45,Training,1,1,114,0.19623519014003066,63.370000000000005,95.97120000000005,2.2797952996204947,1290.482057751937,313.31200000000007,5.351000000000003
684,685,115664-51-2,O=[N+]([O-])c2ccc3ccc4ccc(O)c5c1ccccc1c2c3c45,Training,1,1,114,0.19623519014003066,63.370000000000005,95.97120000000005,2.295842264091326,1290.482057751937,313.31200000000007,5.351000000000003
685,686,115664-55-6,O=[N+]([O-])c2ccc3c1ccccc1c4c(O)ccc2c34,Training,1,1,96,0.4150764441232693,63.370000000000005,76.69720000000002,2.2605420937528837,899.6077278045394,263.252,4.101000000000001
686,687,115664-58-9,O=[N+]([O-])c2ccc4c1ccc(O)cc1c3cccc2c34,Training,1,1,96,0.4150764441232693,63.370000000000005,76.69720000000002,2.1994364165544855,899.6077278045394,263.252,4.101000000000001
687,688,115664-59-0,O=[N+]([O-])c2ccc4c1cc(O)ccc1c3cccc2c34,Training,1,1,96,0.4150764441232693,63.370000000000005,76.69720000000002,2.199879787626232,899.6077278045394,263.252,4.101000000000002
688,689,115688-97-6,n3c2C1=CCCN(C)C1CCc2sc3N,Training,1,0,80,0.7255864750502814,42.150000000000006,63.85940000000002,2.08462264886526,421.46756650695045,221.32899999999998,1.759
689,690,115689-52-6,n2cccc3c1nc(N)sc1CCc23,Training,1,0,70,0.710943891743477,51.8,57.16540000000001,2.277414824696173,489.8623750441449,203.26999999999998,1.8859000000000001
690,691,115767-74-3,O=P(O)(O)Oc1ccc(cc1)C(c2ccc(OCCN(C)C)cc2)=C(c3ccc(cc3)C(C)C)CC,Training,0,0,192,0.22423670511916896,79.23,146.3430999999998,2.053060388011338,1193.921750367339,509.58300000000037,6.591000000000006
691,692,115-77-5,OCC(CO)(CO)CO,Training,0,0,56,0.35812125238694953,80.92,30.77619999999999,3.824684203207495,51.84847143196431,136.147,-2.058
692,693,115781-40-3,O=S(=O)(O)Nc2nc1c3nc(cnc3(ccc1n2C))C,Training,0,1,104,0.6830174015265261,110.0,73.71830000000001,2.3467003431436773,932.027264208429,293.30800000000005,1.03962
693,694,115781-41-4,O=S(=O)(O)Nc2nc1c3nc(cnc3(ccc1n2C))CO,Training,0,1,110,0.5899317209695385,130.23,74.90410000000001,2.3159541557845045,950.0522694662076,309.3070000000001,0.22350000000000014
694,695,115781-42-5,O=C(O)C4OC(Nc2nc1c3nc(cnc3(ccc1n2C))C)C(O)C(O)C4(O),Training,0,0,148,0.3803454119320093,162.85,96.48690000000003,1.729433918246849,1069.049324126941,389.36800000000005,-0.8709800000000003
695,696,115-86-6,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,Training,0,0,116,0.5742135685165858,44.760000000000005,88.81650000000003,1.868683541996186,667.7177523421716,326.288,5.331500000000003
696,697,115-90-2,O=S(c1ccc(OP(OCC)(OCC)=S)cc1)C,Training,0,1,102,0.7242833393045806,44.760000000000005,76.93940000000003,2.8092988239678784,436.8613640932748,308.36099999999993,3.1003000000000016
697,698,115-96-8,O=P(OCCCl)(OCCCl)OCCCl,Training,0,1,86,0.48254187900083495,44.760000000000005,57.62250000000003,3.9659458850842926,151.93022690019149,285.491,2.8607000000000014
698,699,116-06-3,O=C(ON=CC(C)(C)SC)NC,Training,0,0,70,0.4163045753759544,50.69,51.62670000000003,3.831747294201275,180.24518934974517,190.268,1.4698
699,700,116-14-3,FC(F)=C(F)F,Training,0,1,36,0.4081112544268904,0.0,11.458000000000002,3.675948764555208,55.617270614347476,100.01400000000001,1.991
700,701,116169-87-0,O=Nc1nccn1C,Training,1,1,42,0.5034132539006582,47.25,28.662999999999993,3.092324604745369,192.9184221296041,111.10399999999998,0.818
701,702,116208-67-4,Fc1ccc3c4cc5ccccc5(cc4(c2cccc1c23)),Training,1,1,98,0.33440403651218514,0.0,85.84200000000003,2.0134503384930618,995.4975159102783,270.30600000000004,5.779500000000002
702,703,1162-65-8,O=C4Oc2c(c(OC)cc1OC3OC=CC3(c12))C5=C4C(=O)CC5,Training,1,1,116,0.7520457659584818,74.97,79.06950000000003,1.9425915503617333,967.4330290969925,312.2770000000001,2.2765000000000004
703,704,116-29-0,O=S(=O)(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl,Training,0,0,100,0.6992256382906591,34.14,78.37580000000001,2.629830932442397,724.1397573912056,356.0569999999999,5.133000000000001
704,705,1163-05-9,[O-][n+]3c5ccc1ccccc1c5(cc2c4ccccc4(ccc23)),Training,0,1,108,0.17208520522954227,26.939999999999998,95.42600000000004,2.097433143802234,1130.5791507972608,295.341,4.932800000000003
705,706,1163-19-5,O(c1c(c(c(c(c1Br)Br)Br)Br)Br)c2c(c(c(c(c2Br)Br)Br)Br)Br,Training,0,0,124,0.21531038034635197,9.23,129.958,2.712767402893689,690.9545330792267,959.1709999999999,11.1039
706,707,116355-83-0,O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC,Training,0,0,290,0.04066143596563033,288.51,177.59299999999968,5.981227919733833,1067.254242709462,721.8380000000001,2.5642000000000023
707,708,116355-84-1,O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC,Training,0,0,284,0.04327492274088161,268.28,176.20319999999967,5.83756981269352,1034.3525720323046,705.8390000000002,3.5934000000000035
708,709,116374-64-2,O=C(OC)c3ccc(c2c3(nc1ccccc1c2(NCCCN(C)C)))[N+](=O)[O-],Training,1,1,146,0.21968172254148202,97.6,108.90360000000007,2.277232444080325,1049.230275569343,382.42000000000024,3.4464000000000015
709,710,116374-65-3,O=[N+]([O-])c3ccc(c2nc1ccccc1c(NCCCN(C)C)c23)Cl,Training,1,1,130,0.3074311185934589,71.3,102.57410000000004,2.2019876271259573,943.1513124537014,358.82900000000006,4.313200000000003
710,711,116374-66-4,O=[N+]([O-])c3ccc(F)c2nc1ccccc1c(NCCCN(C)C)c23,Training,1,1,130,0.31924316838802136,71.3,97.52210000000007,2.2019876271259573,943.1513124537014,342.3740000000002,3.7989000000000015
711,712,116374-67-5,O=[N+]([O-])c3ccc(c2nc1ccccc1c(NCCCN(C)C)c23)N(C)C,Training,1,1,142,0.2968296639413219,74.53999999999999,111.89110000000008,2.25840370657537,984.9256524804714,367.45300000000015,3.725800000000002
712,713,116505-02-3,O=C(ON(c1ccc(cc1)Sc2ccccc2)C(=O)C)C,Training,1,1,108,0.811551941048851,46.61,81.93300000000004,2.1352319552742465,625.7301654361156,301.3670000000001,3.668800000000002
713,714,116505-53-4,O=C(O)CCCc1ccc(cc1)NCCCl,Training,1,1,88,0.722051296996868,49.33,66.22550000000003,2.35534660032653,324.2955746418565,241.718,2.744600000000001
714,715,116530-07-5,O=[N+]([O-])c1ccc2cccc(c2(c1))C,Training,1,1,70,0.5082749800477625,43.14,55.33940000000002,2.7568976529547404,505.61373284730047,187.19799999999998,3.056420000000001
715,716,1165-39-5,O=C4Oc2c(c(OC)cc1OC3OC=CC3(c12))C5=C4C(=O)OCC5,Training,1,1,122,0.5833280797513767,84.2,80.40450000000003,1.9283850183750277,984.822227123184,328.2760000000001,1.8605
716,717,116539-70-9,[N-]=[N+]=C1C=C(C=CC1(=O))C(O)CN(N=O)CCCC,Training,1,1,102,0.2418382480600994,106.37,69.13920000000002,2.6969467028858487,463.59495414899123,264.28499999999997,0.8669
717,718,116-54-1,O=C(OC)C(Cl)Cl,Training,1,0,42,0.40326653709019616,26.3,27.50999999999999,3.3530759537985286,71.33515884998701,142.969,0.9631000000000001
718,719,116-66-5,O=[N+]([O-])c1cc2c(c(c1C)[N+](=O)[O-])C(C)(C)CC2(C)C,Training,0,0,108,0.6082378466337925,86.28,75.15680000000003,2.9508535771852484,632.5513411731437,278.308,3.7703200000000026
719,720,116-83-6,O=C1c3ccccc3(C(=O)c2c(N)ccc(OC)c12),Training,1,1,94,0.6737529405075877,69.39,70.71340000000002,2.3841905127564957,719.3257805967296,253.25699999999995,2.0527999999999995
720,721,116-85-8,O=C1c3ccccc3(C(=O)c2c(N)ccc(O)c12),Training,1,1,88,0.46232305652695316,80.39,65.8262,2.409415066945445,644.1804464665498,239.22999999999996,1.7498
721,722,116911-14-9,[N-]=[N+]=NC(c1ccccc1)C(O)CO,Training,1,1,74,0.4295332134936935,89.22000000000001,51.42160000000003,2.939381336744843,322.0887685463359,193.206,1.3911999999999993
722,723,1169-60-4,O=C(OC)c2cc1OCOc1c3c4cccc(OC)c4(cc(c23)[N+](=O)[O-]),Training,1,1,132,0.3071897952775246,97.13000000000001,92.12290000000006,2.3047477308321316,1090.2677426754226,355.30200000000013,3.4251000000000023
723,724,117-02-2,O=C1c3ccccc3(C(=O)c2c(O)c(c(O)cc12)C),Training,1,1,94,0.6444480285471402,74.60000000000001,67.81560000000002,2.3958105202140287,744.0510609635681,254.24099999999996,2.1816199999999997
724,725,117-05-5,O=C(Nc2cccc3C(=O)c1c(cccc1Cl)C(=O)c23)c4ccccc4,Training,1,1,126,0.5763769267630006,63.24,99.15419999999999,1.8083268170659126,1073.8692303113096,361.7840000000001,4.367700000000003
725,726,117066-30-5,OC2C=Cc1c3cc5c(nc3(ccc1C2(O)))ccc4ccccc45,Training,1,1,116,0.3814830988223107,53.35000000000001,96.75560000000002,1.925494653891673,1146.776436722593,313.35600000000005,3.9623000000000026
726,727,117066-35-0,OC4c2nc5ccc1ccccc1c5(cc2c3ccccc3C4(O)),Training,0,1,116,0.47982476851263595,53.35000000000001,94.60460000000002,1.9179959221222223,1103.3904455376792,313.356,4.135400000000003
727,728,117-08-8,O=C1OC(=O)c2c1c(c(c(c2Cl)Cl)Cl)Cl,Training,0,0,78,0.3164848496107182,43.370000000000005,56.22800000000001,2.9225689093555407,464.3436252723838,285.897,3.6107999999999993
728,729,117-10-2,O=C1c3cccc(O)c3(C(=O)c2c(O)cccc12),Training,1,1,88,0.628686275140444,74.6,63.07860000000002,2.398930539353599,643.4353339687133,240.21399999999997,1.873199999999999
729,730,117-12-4,O=C1c3cccc(O)c3(C(=O)c2cccc(O)c12),Training,1,1,88,0.628686275140444,74.6,63.07860000000002,2.3954686409277963,639.4353339687134,240.21399999999997,1.8732000000000002
730,731,117135-59-8,OOC(N=NCCCC)(C)C,Training,1,1,66,0.2904902029512019,54.18,42.423800000000014,3.5489407639847625,123.60898121886261,160.21699999999998,2.4644000000000004
731,732,117333-21-8,O=Nn2cc(c1ccccc12)CC(O)C(=O)O,Training,1,0,88,0.7761820907556664,91.89,60.477600000000024,2.471185324884428,575.8551605087002,234.21099999999998,1.1587999999999996
732,733,117-39-5,O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3,Training,1,1,112,0.43419044029909815,131.36,76.244,2.3772579684492383,956.242682783467,302.238,1.9879999999999993
733,734,117467-28-4,O=C(OCOC(=O)C(C)(C)C)C4=C(C=Cc1c(ncs1)C)CSC3N4(C(=O)C3(NC(=O)C(=NOC)c2nc(N)sc2)),Training,0,0,218,0.13831685783482067,175.4,154.51209999999975,1.551736911878689,1455.2561595492787,620.735,2.298119999999999
734,735,1174-72-7,O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)Oc4ccccc4,Training,0,0,144,0.3536025161274304,36.92,114.034,1.7515664188175766,824.4688703874451,400.5060000000001,5.738000000000005
735,736,117-61-3,O=S(=O)(O)c2cc(N)ccc2(c1ccc(N)cc1S(=O)(=O)O),Training,0,0,118,0.47357672841917964,160.77999999999997,80.33200000000002,2.9042918373144078,872.0769291820837,344.37000000000006,1.0114000000000003
736,738,117760-92-6,O=[N+]([O-])c3cc1c4ccccc4(ccc1c2c3(C=CC(O)C2(O))),Training,1,1,114,0.41019521370161605,83.60000000000001,88.10900000000002,2.2221805280107034,993.1402390208038,307.305,3.3223000000000025
737,739,117760-93-7,OC3C=Cc2c4cc(N)c1ccccc1c4(ccc2C3(O)),Training,1,1,104,0.4369330118089635,66.48,85.86700000000003,2.161386826681495,898.4934064082672,277.32300000000004,2.996300000000001
738,740,117760-95-9,O=[N+]([O-])c1ccccc1SSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl,Training,1,1,108,0.22950133750705656,43.14,89.86139999999999,2.905996199802377,586.7656124251962,411.5459999999998,6.8673
739,741,117-79-3,O=C1c3ccccc3(C(=O)c2cc(N)ccc12),Training,1,1,82,0.5931316338727306,60.16,64.16140000000001,2.3304909398632216,659.0218277807028,223.23099999999997,2.0442
740,742,117-80-6,O=C1c2ccccc2(C(=O)C(=C1Cl)Cl),Training,1,1,70,0.6822950272270307,34.14,53.83500000000001,2.7318273616973716,431.7652718746631,227.04599999999996,2.7548000000000012
741,743,117-82-8,O=C(OCCOC)c1ccccc1(C(=O)OCCOC),Training,1,0,110,0.5283556113126747,71.06,70.75900000000004,2.7123913375014235,402.0451982557764,282.292,1.293
742,744,117-84-0,O=C(OCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCC),Training,0,0,158,0.23208948544502053,52.60000000000001,113.75900000000009,2.3497229976940814,504.29105939397755,390.56400000000036,6.721200000000008
743,745,117929-12-1,O=[N+]([O-])c3cc2ccc1cc(cc4c1c2c(c3)CC4)[N+](=O)[O-],Training,1,1,108,0.407101625677472,86.28,82.17080000000006,2.1540238036597286,913.759572165311,294.26599999999996,3.908000000000002
744,746,117929-13-2,O=[N+]([O-])c2cc4c3c1c(cc(cc1CCc3(c2))[N+](=O)[O-])CC4,Training,1,1,110,0.6276749743641847,86.28,80.00280000000002,1.9944270461103242,735.7096904598349,296.28200000000004,3.367200000000002
745,747,117929-14-3,O=[N+]([O-])c3cc2ccc1cccc4c1c2c(c3)CC4,Training,1,1,92,0.3714191533116804,43.14,75.51640000000003,2.2412780466267823,852.111715725382,249.26899999999995,3.9998000000000022
746,748,117929-15-4,O=[N+]([O-])c1cc2ccc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],Training,1,1,106,0.31104141056791274,86.28,83.45480000000005,2.2114813277602607,934.0603402813747,292.25,4.400400000000002
747,749,118244-44-3,O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)C=CC1(C)C4(C(O)CC23(C))))C=C(C)CCC=C(C)CCC=C(C)C,Training,0,0,230,0.17372559435799578,100.90000000000002,164.33459999999965,1.355132020655506,1245.1630568389203,578.7900000000002,6.527700000000007
748,750,118326-90-2,c1cc(cc2C=CC3CCCCC3(c12))Br,Training,0,1,78,0.6332491845043108,0.0,67.87500000000003,2.0514474434635965,405.79976931784324,263.17799999999994,4.749700000000003
749,751,118326-95-7,O(c1ccc2C=CC3CCCCC3(c2(c1)))C,Training,1,1,84,0.6863471435133849,9.23,66.72700000000003,2.0301329309728473,419.44316998312087,214.30799999999996,3.9958000000000036
750,752,118354-49-7,O2C3c1cc(ccc1C4CCCCC4(C23))Br,Training,0,0,84,0.6490416087468016,12.53,66.45500000000003,1.8358242573469878,442.3615238601926,279.1769999999999,4.176400000000003
751,753,118354-50-0,O(c1ccc2c(c1)C4CCCCC4(C3OC23))C,Training,0,0,90,0.6894154817626444,21.759999999999998,65.30700000000004,1.8084965272439422,454.2350837372882,230.30699999999996,3.422500000000002
752,754,118430-74-3,n1c(cc(N)n1C)C2CC2,Training,1,0,54,0.6240406300535858,43.839999999999996,39.59540000000002,2.3413548940573663,227.8539398908513,137.186,0.8796999999999998
753,755,118499-61-9,O=S(=O)(O)C2C(O)c1c3ccc5cccc4ccc(cc1C(O)C2(O))c3c45,Training,0,1,138,0.29564666715209764,115.06000000000002,101.40900000000003,1.9567036313575852,1297.0023440022271,384.4090000000001,2.2817000000000003
754,756,118517-20-7,O=C(OC3CCC5(C)(C6CCC7(C)(C(CCC7(C6(CC4N(N1C(=O)c2ccccc2(C1(=O)))C45(C3))))C(C)CCCC(C)C)))C,Training,1,1,234,0.1858023991352828,66.69,165.81699999999958,1.2064239154746632,1290.1885465498567,588.8330000000001,7.66730000000001
755,757,118517-21-8,O=C1c7ccccc7(C(=O)N1N3C4CC2C6CCC(C(C)CCCC(C)C)C6(C)(CCC2C5(C)(CCC(CC345)Cl))),Training,0,1,218,0.19791829615773032,40.39,159.90399999999966,1.193432448917381,1180.5258724151597,565.2420000000003,8.343000000000007
756,758,118-52-5,O=C1N(C(=O)C(N1Cl)(C)C)Cl,Training,0,1,62,0.4338098156406301,40.620000000000005,39.866000000000014,3.057854544400321,228.52230736518896,197.021,1.3368
757,759,118-55-8,O=C(Oc1ccccc1)c2ccccc2(O),Training,0,0,80,0.6170368785141781,46.53,59.50730000000003,2.1868113457628673,491.54071015476427,214.21999999999997,2.611400000000001
758,760,118-58-1,O=C(OCc1ccccc1)c2ccccc2(O),Training,0,0,86,0.8214760330937975,46.53,63.66830000000004,2.012836803765173,505.88558878375915,228.24699999999999,2.7492000000000014
759,761,118-71-8,O=C1C=COC(=C1(O))C,Training,1,1,48,0.5549387163495101,50.44,31.37979999999999,3.4257312155228083,261.25063728104436,126.11099999999999,0.6538199999999998
760,762,118-74-1,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,66,0.42914285873675967,0.0,56.50200000000001,3.6035674514745475,226.30309024251744,284.784,5.606999999999999
761,763,1187-42-4,N#CC(N)=C(C#N)N,Training,0,0,40,0.39502080879921947,99.61999999999999,26.62680000000001,4.412789916412003,167.06429996996874,108.104,-0.83744
762,764,118745-11-2,O=CN(O)c2ccc(C=Cc1ccccc1)cc2,Training,1,1,90,0.3849855335469292,40.540000000000006,72.14150000000004,2.1113218767564725,532.1798765930273,239.27400000000003,3.2090000000000014
763,765,118745-12-3,O=C(N(O)c2ccc(C=Cc1ccccc1)cc2)CC,Training,1,1,102,0.516688161470908,40.540000000000006,81.37550000000005,2.0884232595461527,588.1468859626752,267.32800000000003,3.989200000000003
764,766,118745-13-4,O=C(N(O)c1ccc2ccccc2(c1))CC,Training,1,1,82,0.6176504015876446,40.540000000000006,63.511500000000034,2.426610484574681,522.076450351002,215.25199999999998,2.9720000000000013
765,767,118745-15-6,O=Nc2c1ccccc1c3ccc5cccc4ccc2c3c45,Training,1,1,102,0.2061416820820953,29.43,93.10700000000003,2.254908389104675,1174.448258725254,281.314,6.135100000000002
766,768,118-75-2,O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,Training,1,0,64,0.6150038675868632,34.14,47.478,3.3164522117132207,277.45724820935004,245.876,2.5166
767,769,1187-84-4,O=C(O)C(N)CSC,Training,0,1,48,0.5603752403698398,63.31999999999999,33.9932,3.3180871972839956,86.10749561002055,135.18800000000002,-0.2386999999999997
768,770,118-79-6,Oc1c(cc(cc1Br)Br)Br,Training,0,0,54,0.7691055417735758,20.23,51.2068,3.310532874722407,236.16499587006643,330.801,3.6797000000000004
769,771,118-82-1,Oc1c(cc(cc1C(C)(C)C)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C,Training,0,0,172,0.5145236178392886,40.46,133.8196,2.7336535006709797,802.6777478129438,424.66900000000027,7.878600000000009
770,772,118-90-1,O=C(O)c1ccccc1C,Training,0,0,52,0.6374596390700275,37.3,38.13830000000001,3.1529414466808685,253.1894333808838,136.14999999999998,1.69322
771,773,118-91-2,O=C(O)c1ccccc1Cl,Training,0,0,52,0.675780363757627,37.3,38.41130000000001,3.1529414466808685,257.53794892648057,156.56799999999998,2.0382
772,774,118-92-3,O=C(O)c1ccccc1(N),Training,0,0,52,0.566589187245288,63.31999999999999,37.813700000000004,3.1529414466808685,257.53794892648057,137.13799999999995,0.9669999999999999
773,775,118-96-7,O=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-],Training,1,1,84,0.5701986965935285,129.42000000000002,51.1422,3.5727545380551327,461.8906850873487,227.13199999999995,1.7196200000000001
774,776,118995-83-8,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=O)NCCCCl,Training,1,0,154,0.15728908190256774,187.92,98.61510000000003,4.650039079494198,549.5588612529018,426.87900000000013,-1.0641999999999974
775,777,118995-84-9,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=O)NC(C)(C)C,Training,0,1,154,0.2671396105712138,187.92,98.16410000000005,4.793495607499502,577.0029631430282,406.4610000000001,-0.8945999999999972
776,778,119-06-2,O=C(OCCCCCCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCCCCCCC),Training,0,0,218,0.08824669745460535,52.60000000000001,159.9289999999997,2.117052074298722,640.4811643116234,530.8340000000004,10.622199999999992
777,779,1191-41-9,O=C(OCC)CCCCCCCC=CCC=CCC=CCC,Training,1,0,126,0.2187918771626433,26.3,95.89700000000006,3.266316512027962,326.59894558993125,306.49,6.139000000000007
778,780,119143-41-8,OC3C=Cc2ccc1ncccc1c2C3(O),Training,0,1,80,0.6993314328514519,53.35000000000001,61.74360000000003,2.3730189773978214,577.1543443266695,213.23600000000002,1.6558999999999997
779,781,119143-42-9,n1cccc2c1ccc3c2CCC4OC34,Training,0,1,74,0.6064799515117929,25.42,57.678000000000026,2.065516616836354,549.2272921324729,197.23699999999997,2.6209000000000007
780,782,119143-43-0,n1cccc2c1ccc3c2C4OC4(CC3),Training,1,0,74,0.6064799515117929,25.42,57.678000000000026,2.0938640640786232,549.2272921324729,197.23699999999997,2.6209000000000007
781,783,119-15-3,O=[N+]([O-])c2ccc(Nc1ccc(O)cc1)c(c2)[N+](=O)[O-],Training,1,1,102,0.5026447751149442,118.54000000000002,71.14030000000001,2.378017974613423,669.2930539431334,275.22,2.9522000000000004
782,784,119169-78-7,O=C(O)C4=CC3=CCC1C(CCC2(C)(C(C(=O)NC(C)(C)C)CCC12))C3(C)CC4,Training,0,0,160,0.6786665483238243,66.39999999999999,114.19050000000009,1.600582645976834,788.3804053631567,399.5750000000003,5.101000000000005
783,785,119239-63-3,OC3c2ccc1ncccc1c2C4OC4(C3(O)),Training,0,0,86,0.6633750883771017,65.88000000000001,60.323600000000035,2.051133131833495,612.6361061409639,229.235,1.0826
784,786,119239-64-4,[O-][n+]4cccc1c4(ccc2c1C3OC3(C(O)C2(O))),Training,0,0,92,0.3977747430867229,79.93,61.48860000000003,2.062729767888247,656.7264572072107,245.234,0.321
785,787,119239-65-5,OC2c1c4cccnc4(ccc1C3OC3(C2(O))),Training,0,0,86,0.6633750883771017,65.88000000000001,60.32360000000003,2.0606373776301288,612.6361061409639,229.235,1.0826
786,788,119260-67-2,O=Nc1ccc(cc1Cl)Cc2ccc(N)c(c2)Cl,Training,0,1,92,0.6616642656095258,55.45,75.57740000000001,2.253668133228388,599.5402699298816,281.14199999999994,4.564300000000002
787,789,1192-62-7,O=C(c1occc1)C,Training,1,0,42,0.5123716996969755,30.21,28.71249999999999,2.9283752374267684,174.41842212960407,110.11199999999998,1.4822
788,790,119-26-6,O=[N+]([O-])c1ccc(NN)c(c1)[N+](=O)[O-],Training,1,1,74,0.41980644210338186,124.33000000000001,47.5609,3.274414445393387,391.4179360709387,198.138,0.7886
789,791,119-27-7,O=[N+]([O-])c1ccc(OC)c(c1)[N+](=O)[O-],Training,1,0,74,0.5412916680474952,95.51,46.302800000000005,3.274414445393387,389.66658614642563,198.134,1.5115999999999996
790,792,119-32-4,O=[N+]([O-])c1cc(N)ccc1C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.232208870305491,296.492089776386,152.153,1.48542
791,793,119-34-6,O=[N+]([O-])c1cc(N)ccc1(O),Training,1,0,58,0.2717247324132533,89.39,39.17360000000001,3.232208870305491,297.87891172429886,154.125,0.8825999999999998
792,794,1193-54-0,O=C1NC(=O)C(=C1Cl)Cl,Training,1,1,48,0.5267514631072024,46.17,31.881700000000006,3.0603241215986388,198.60752504759634,165.963,0.3319999999999999
793,795,119-36-8,O=C(OC)c1ccccc1(O),Training,1,0,58,0.6143884490200855,46.53,39.446300000000015,3.0326621558006566,267.7946100817276,152.14899999999997,1.1787999999999998
794,796,119-41-5,O=C1C=C(Oc2cc(OCC(=O)OCC)ccc12)c3ccccc3,Training,0,0,122,0.6729952952304983,65.74,90.04800000000002,1.9304904149577178,911.9385072480316,324.332,3.401900000000002
795,797,1194-65-6,N#Cc1c(cccc1Cl)Cl,Training,0,0,50,0.5896265639835679,23.79,41.177000000000014,3.3427746227314077,267.89784791592245,172.01399999999998,2.8650800000000007
796,798,119-47-1,Oc1c(cc(cc1C(C)(C)C)C)Cc2cc(cc(c2(O))C(C)(C)C)C,Training,0,0,136,0.7142205182500564,40.46,105.89360000000006,2.5841516969341107,719.7059188024998,340.50700000000006,5.900440000000006
797,799,119525-97-2,O=CC2=CC1(O)(C(OC(=O)C=CCCC)C(C)(C)CC1C34(C(=O)OC(O)C24(C3))),Training,1,0,152,0.4149487205854807,110.13000000000001,96.49460000000003,1.7527355235439739,811.5717390061974,390.43200000000013,1.4222999999999997
798,800,119-53-9,O=C(c1ccccc1)C(O)c2ccccc2,Training,0,0,80,0.79388793096564,37.3,62.17430000000003,2.2393989303204465,462.6087192277258,212.248,2.602900000000001
799,801,1195-79-5,O=C2C1(C)(CCC(C1)C2(C)C),Training,0,0,62,0.520631018455888,17.07,44.23600000000002,2.4164285191788353,210.15777938858872,152.237,2.401700000000001
800,802,119584-53-1,O=C(OCc1ccccc1)CN3C(=O)Sc2ccccc23,Training,0,1,106,0.6960237047702554,48.3,82.32300000000004,1.7185829637781993,820.1593009122622,299.351,2.806400000000001
801,803,1195-92-2,O1C2CC(C(=C)C)CCC12(C),Training,0,0,62,0.41524462020618164,12.53,45.43300000000002,1.9786276637935751,197.0494580761777,152.237,2.520100000000001
802,804,119613-13-7,O=C(OCc1cccc(c1)[N+](=O)[O-])CCC,Training,0,0,86,0.4364101546772435,69.44,57.80040000000003,2.570786574722044,389.3258818636124,223.22799999999995,2.4381000000000004
803,805,119613-62-6,OC4c2ccc1c5ccccc5(cc(c1c2C3OC3C4(O))CC),Training,1,1,116,0.5349777091298986,52.989999999999995,89.41260000000004,1.9402936188407185,946.4182080831745,306.36100000000005,3.403200000000002
804,806,119613-69-3,OC4c2ccc1c5ccccc5(cc(c1c2C3OC3C4(O))CCC),Training,0,1,122,0.5577572569443704,52.989999999999995,94.02960000000004,1.9108358761168065,962.1082114447908,320.3880000000001,3.793300000000002
805,807,119-61-9,O=C(c1ccccc1)c2ccccc2,Training,0,1,68,0.6524732866647586,17.07,56.316500000000026,2.348637604509715,376.003255415297,182.222,2.917600000000001
806,808,119631-00-4,N(=Nc1ccc(c(N)c1)C)c2ccc(c(N)c2)C,Training,1,1,92,0.6168352408731984,76.75999999999999,75.35880000000002,2.239014025232684,549.2381412126717,240.31,3.8832400000000016
807,809,119631-01-5,n1c3ccc(c(N)c3(nc2cc(N)c(cc12)C))C,Training,1,1,90,0.4658019634281777,77.82,75.34280000000001,2.4733178660814943,776.935174134642,238.294,2.5642400000000007
808,810,119-64-2,c1ccc2c(c1)CCCC2,Training,0,0,52,0.5086297206140044,0.0,43.084000000000024,2.414292094177304,200.23484899951498,132.206,2.5654000000000003
809,811,119-65-3,n1ccc2ccccc2(c1),Training,0,1,48,0.5311915584041306,12.89,41.743000000000016,2.8880516016579914,275.7051383449476,129.16199999999998,2.2348
810,812,119-75-5,O=[N+]([O-])c2ccccc2(Nc1ccccc1),Training,0,1,80,0.6293026950858532,55.17,62.82110000000003,2.314817218585019,497.38176398410803,214.224,3.338400000000001
811,813,1197-55-3,O=C(O)Cc1ccc(N)cc1,Training,1,1,58,0.6169386908315273,63.31999999999999,42.19420000000001,2.7362980721056545,253.29949758389105,151.16500000000002,0.8959000000000001
812,814,1198-27-2,Oc1ccc2ccccc2(c1(N)),Training,0,1,60,0.45657815225632487,46.25,50.02520000000001,2.9077745072579826,423.10813525322834,159.18799999999996,2.1275999999999997
813,815,119-84-6,O=C2Oc1ccccc1CC2,Training,0,1,56,0.4117582021029618,26.3,40.39800000000002,2.4141310245037473,291.36913671997195,148.16099999999994,1.5381999999999998
814,816,1198-61-4,Fc1c(F)c(c(F)c(c1(F))Cl)Cl,Training,0,0,66,0.35520413700950415,0.0,36.294000000000004,3.6035674514745475,231.81286524684438,218.964,3.5497999999999994
815,817,119-90-4,O(c1cc(ccc1(N))c2ccc(N)c(OC)c2)C,Training,1,1,94,0.8138408001470395,70.5,73.80680000000002,2.480232986164691,516.2156041118582,244.29399999999998,2.5352000000000006
816,818,119914-60-2,O=C(O)C1=CN(c2cc(c(F)c(c2(C1(=O)))C)N3CCNC(C)C3)C4CC4,Training,0,1,138,0.8795000805170116,74.57,97.81100000000005,1.989710836558867,964.8812880676296,359.4010000000001,2.28022
817,819,1199-18-4,Oc1cc(O)c(cc1(O))CCN,Training,1,0,66,0.3786864988605503,86.71,44.194800000000015,3.0517048471500963,285.87661626856533,169.17999999999995,0.30459999999999987
818,820,119-93-7,Nc1ccc(cc1C)c2ccc(N)c(c2)C,Training,1,1,82,0.7133911900621517,52.04,70.17680000000001,2.5020803743746223,480.75370517390644,212.296,3.1348400000000014
819,821,119979-38-3,O=C(OCc1ccccc1[N+](=O)[O-])CCC,Training,0,0,86,0.4364101546772435,69.44,57.80040000000003,2.663059476079085,389.3258818636124,223.22799999999992,2.4381000000000004
820,822,120014-85-9,O=[N+]([O-])c1ccc2ccc3cc5c(c4ccc1c2c34)CCCC5(O),Training,1,1,118,0.3095773214205561,63.370000000000005,94.69820000000004,2.026372366998845,1132.3643497409867,317.3440000000001,4.861900000000004
821,823,120042-13-9,[N-]=[N+]=NCC(N)(C(=O)O)C,Training,1,1,56,0.33233967020978544,112.08,34.241200000000006,4.118096280601285,181.69661270558157,144.13400000000001,0.09869999999999973
822,824,120042-14-0,[N-]=[N+]=NCCC(N)C(=O)O,Training,1,1,56,0.3310506253198123,112.08,34.24119999999999,3.4839751938116463,162.64052645972987,144.13400000000001,0.09869999999999984
823,825,120143-20-6,[N-]=[N+]=NCCC(N)C(=O)O,Training,1,1,56,0.3310506253198123,112.08,34.24119999999999,3.4839751938116463,162.64052645972987,144.13400000000001,0.09869999999999984
824,826,120-14-9,O=Cc1ccc(OC)c(OC)c1,Training,0,0,64,0.6383852121799835,35.53,44.933500000000016,3.097737020758659,281.102178757748,166.176,1.5163
825,827,120209-97-4,n1c3ccc(N)cc3(nc2ccc(N)cc12),Training,1,1,78,0.43881967405074745,77.82,65.86880000000001,2.435946576710954,629.4788965680244,210.24,1.9473999999999998
826,828,120-22-9,O=Nc1ccc(cc1)N(CC)CC,Training,1,1,70,0.6638676317146944,32.67,55.458000000000034,2.8334708502688457,264.7581641533625,178.23499999999996,2.9307000000000016
827,829,120-23-0,O=C(O)COc1ccc2ccccc2(c1),Training,0,0,76,0.8301975444958709,46.53,57.07880000000003,2.264114487813849,490.94614329904033,202.209,2.3032000000000004
828,830,120302-30-9,O=[N+]([O-])c1ccc2c(c1)[nH]cc2CCO,Training,1,1,78,0.5910435912136176,79.16,55.74290000000002,2.512933411861634,504.33685186656965,206.20099999999996,1.6108999999999993
829,831,120314-14-9,O=Nn2cc(c1ccccc12)CCO,Training,1,1,72,0.748775046254697,54.59,53.92080000000003,2.663825324793996,462.0899797257961,190.20199999999997,1.7055999999999998
830,832,120-32-1,Oc1ccc(cc1Cc2ccccc2)Cl,Training,0,1,76,0.816231000088792,20.23,62.36480000000003,2.28073295107281,451.34806165346157,218.68300000000002,3.636400000000002
831,833,120-36-5,O=C(O)C(Oc1ccc(cc1Cl)Cl)C,Training,0,0,76,0.8755136638110982,46.53,54.18780000000002,2.8176648846237904,351.9103452953617,235.066,2.8453000000000017
832,834,120-37-6,Oc1ccc(c(c1)NCC)C,Training,1,1,60,0.6782728624502818,32.26,47.00750000000003,2.927939142435774,245.3180909119066,151.209,2.1324199999999998
833,835,120388-69-4,O=Nc1ccc2ccc4c5ccccc5(cc3ccc1c2c34),Training,1,1,102,0.2061416820820953,29.43,93.10700000000003,2.1811781282692446,1190.1982587252537,281.3140000000001,6.135100000000003
834,836,120-40-1,O=C(N(CCO)CCO)CCCCCCCCCCC,Training,0,0,120,0.4829165123572757,60.77000000000001,82.59560000000008,3.4543481022331464,215.76752437420637,287.444,2.7205000000000004
835,837,120404-26-4,OCCNc2ccc(N=Nc1ccc(cc1)NCCO)cc2,Training,1,0,116,0.5643187832951836,89.24,88.21100000000003,1.9275871762553312,528.5997307098642,300.362,2.9104
836,838,120404-27-5,OCCNc2ccc(N=Nc1ccc(cc1)N(CCO)CCO)cc2,Training,0,0,134,0.4955795535548684,100.68,99.02010000000004,1.9843248740574568,638.3756831066598,344.4150000000001,2.2971999999999992
837,839,1204-41-7,Nc1ccc(cc1)c2ccccc2C,Training,1,1,70,0.6746642883886572,26.02,61.02740000000002,2.498254962562555,429.2434804109701,183.254,3.244220000000002
838,840,1204-60-0,O=Cc1cccc(c1)c2ccccc2,Training,0,0,68,0.6518002845926297,17.07,57.265500000000024,2.4686136159304835,431.99836791313356,182.222,3.166100000000001
839,841,1204-68-8,c1cc(ccc1N(CCCl)CCCl)C,Training,0,1,78,0.70395704265654,3.24,64.83200000000002,2.708634541407956,252.49497088267702,232.15399999999997,3.279020000000002
840,842,1204-72-4,O=[N+]([O-])c1cc2ccccc2(cc1C),Training,0,1,70,0.5082749800477625,43.14,55.33940000000002,2.7705108102676235,505.61373284730047,187.19799999999998,3.056420000000001
841,843,120-52-5,O=C(ON=C2C=CC(=NOC(=O)c1ccccc1)C=C2)c3ccccc3,Training,1,1,128,0.48188640599202487,77.32,96.865,1.5553012244528255,819.8420722949135,346.34200000000004,3.538400000000002
842,844,120-57-0,O=Cc1ccc2OCOc2(c1),Training,0,0,56,0.5645624802089623,35.53,37.95250000000001,2.483389643538051,293.3886867286258,150.13299999999998,1.2278
843,845,120-61-6,O=C(OC)c1ccc(cc1)C(=O)OC,Training,0,0,74,0.6648651607326014,52.60000000000001,49.12100000000002,2.88648212837778,304.64456038916694,194.18599999999995,1.2597999999999998
844,846,120-62-7,O=S(CCCCCCCC)C(C)Cc1ccc2OCOc2(c1),Training,0,0,124,0.5962773501059656,35.53,92.11640000000007,1.6961850950562678,487.2206544944622,324.4860000000001,4.455500000000004
845,847,120-66-1,O=C(Nc1ccccc1C)C,Training,1,0,58,0.6492858960302428,29.1,45.48270000000002,2.8574541535636215,268.0201725709103,149.19299999999996,1.95342
846,848,120693-41-6,OC5c3ccc2c(cc1ccccc1c2CC)c3C4OC4C5(O),Training,1,1,116,0.5349777091298987,52.989999999999995,89.41260000000003,1.9133305621044037,946.4182080831745,306.361,3.403200000000003
847,849,120-71-8,O(c1ccc(cc1(N))C)C,Training,1,1,54,0.5963360245749295,35.25,42.14340000000001,3.0699827149988397,232.69924244622516,137.18200000000002,1.5858200000000002
848,850,120-72-9,c1ccc2[nH]ccc2(c1),Training,0,1,44,0.5439155908694729,15.79,38.29870000000001,2.9546597902851044,278.54542122074673,117.15099999999997,2.1678999999999995
849,851,120-75-2,n2c1ccccc1sc2C,Training,0,0,50,0.5607361162562636,12.89,44.35700000000001,2.876510166944625,317.7850778806647,149.218,2.6047200000000013
850,852,120-78-5,n2c1ccccc1sc2SSc4nc3ccccc3s4,Training,1,1,98,0.44906441987563717,25.78,90.95400000000002,1.5677796561680748,740.7970847579146,332.50000000000006,5.705400000000003
851,853,120-80-9,Oc1ccccc1(O),Training,0,0,42,0.49072766890152064,40.46,29.771599999999992,3.134861511345448,162.63833891467198,110.11199999999998,1.0977999999999999
852,854,120812-46-6,O=[N+]([O-])c3ccc2ccc1cccc4c1c2c3c5c4CCCC5,Training,1,1,112,0.2692893128834907,43.14,93.44240000000005,2.1645051030690063,1097.3759786701924,301.34500000000014,5.371000000000003
853,855,120812-47-7,O=[N+]([O-])c5ccc3c2c5(ccc1cccc(c12)c4c3CCCC4),Training,1,1,112,0.2692893128834907,43.14,93.44240000000003,2.121782588863524,1097.3759786701924,301.34500000000014,5.371000000000003
854,856,120812-48-8,O=[N+]([O-])c4ccc2c1ccccc1c5c3c(ccc4(c23))ccc5[N+](=O)[O-],Training,1,1,124,0.18196342363134224,86.28,100.96080000000006,2.2299424096960347,1391.290208613586,342.31000000000006,5.553600000000003
855,857,120812-49-9,O=[N+]([O-])c5ccc2ccc3ccc(c4c1ccccc1c5(c2c34))[N+](=O)[O-],Training,0,1,124,0.18196342363134224,86.28,100.96080000000006,2.267148704827196,1284.790208613586,342.3100000000001,5.553600000000002
856,858,120812-50-2,O=[N+]([O-])c5cc(c3c2c5(ccc1cccc(c12)c4c3CCCC4))[N+](=O)[O-],Training,1,1,128,0.28060938148917863,86.28,100.09680000000004,2.1688753346878564,1245.6278984483895,346.3420000000002,5.279200000000004
857,859,120812-51-3,O=[N+]([O-])c5ccc3c2c5(ccc1ccc(c(c12)c4c3CCCC4)[N+](=O)[O-]),Training,1,1,128,0.2806093814891787,86.28,100.09680000000004,2.135385930826449,1245.6278984483895,346.3420000000002,5.279200000000003
858,860,120812-52-4,O=[N+]([O-])c3ccc2ccc1ccc(c4c1c2c3c5c4CCCC5)[N+](=O)[O-],Training,1,1,128,0.2806093814891787,86.28,100.09680000000006,2.167514376391708,1148.6278984483904,346.34200000000016,5.279200000000003
859,861,120-82-1,c1cc(c(cc1Cl)Cl)Cl,Training,0,0,48,0.5361021552744022,0.0,41.47200000000001,3.1716780304409156,219.5429995478469,181.44899999999998,3.6468000000000007
860,862,120-83-2,Oc1ccc(cc1Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.1716780304409156,222.29788705001033,163.003,2.6990000000000007
861,863,121-00-6,Oc1ccc(OC)cc1C(C)(C)C,Training,0,0,72,0.7196204900637713,29.46,53.35880000000004,3.191702676530764,297.44885548394535,180.24699999999999,2.6983000000000006
862,864,121010-10-4,OC(COc1ccccc1C2=CCCC2)CNC(C)(C)C,Training,0,0,116,0.8432978573707092,41.49,87.52750000000006,1.9103503688317267,488.23684790063453,289.419,3.381700000000002
863,865,1210-35-1,O=C2c1ccccc1CCc3ccccc23,Training,0,1,78,0.6500625527750791,17.07,63.72450000000003,2.2203252478079682,505.3663390649022,208.26,3.0162000000000013
864,866,121111-59-9,n2c([nH]c(c1ccc(cc1)C)c2c3ccc(cc3)C)c4ccc(cc4C)C,Training,1,1,134,0.43946090717586184,28.68,113.84370000000003,1.909787516159306,1021.3844819279659,352.4810000000001,6.644380000000005
865,867,121111-61-3,n1c([nH]c(c1c2ccc(cc2)C)c3ccc(cc3)C)c4ccc(OC)c(OC)c4,Training,1,1,146,0.4558804899902656,47.14,117.47370000000002,1.8717027539772477,1063.7095435778385,384.47900000000016,6.044740000000005
866,868,1211-40-1,O=[N+]([O-])c1ccc(cc1)c2ccc(N)cc2,Training,1,1,80,0.4744096606875154,69.16,62.94480000000002,2.3439600893903725,503.54689907838605,214.224,2.8440000000000003
867,869,121-14-2,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])C,Training,1,1,68,0.5150434173626991,86.28,44.487800000000014,3.267052212361692,374.7553335743196,182.13499999999996,1.8114199999999998
868,870,121-17-5,O=[N+]([O-])c1cc(ccc1Cl)C(F)(F)F,Training,0,0,76,0.5437747881122968,43.14,43.1084,3.267886414704282,377.6879236408014,225.55299999999994,3.2670000000000003
869,871,1212-29-9,N(C(NC1CCCCC1)=S)C2CCCCC2,Training,0,0,92,0.7252740747078066,24.06,72.61540000000004,1.6594168736943988,195.97248369878133,240.41599999999997,3.1159000000000017
870,872,121-32-4,O=Cc1ccc(O)c(OCC)c1,Training,0,0,64,0.6935743887715063,46.53,44.66330000000002,2.988070081412114,281.102178757748,166.17599999999996,1.6034
871,873,121-33-5,O=Cc1ccc(O)c(OC)c1,Training,0,0,58,0.6477438574453785,46.53,40.046300000000016,3.1161641338580512,268.03972257956417,152.14899999999997,1.2133
872,874,121-39-1,O=C(OCC)C2OC2(c1ccccc1),Training,0,1,74,0.5400213360462292,38.83,50.68900000000003,1.963751398227043,320.56434575430654,192.214,1.6895999999999998
873,875,1214-32-0,O=[N+]([O-])c2ccc3c1ccc(N)cc1Cc3(c2),Training,1,1,84,0.39376528488011175,69.16,65.75080000000001,2.1547918675956335,635.3117434131694,226.23499999999996,2.7482000000000006
874,876,121-44-8,N(CC)(CC)CC,Training,0,0,44,0.5183748699715436,3.24,33.46199999999998,2.9923028831940854,25.651484454403228,101.193,1.3481
875,877,121-47-1,O=S(=O)(O)c1cccc(N)c1,Training,0,0,60,0.47878844311221247,80.39,40.66900000000001,3.2779105845781125,357.84507449357193,173.19299999999998,0.5155000000000003
876,878,121-50-6,FC(F)(F)c1ccc(c(N)c1)Cl,Training,0,0,66,0.6331815080954198,26.02,40.866400000000006,3.138261335720987,295.19322947353925,195.571,2.9410000000000007
877,879,121-54-0,O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)Cc2ccccc2,Training,0,0,166,0.32920055656041214,18.46,126.97540000000006,1.6813925306084736,742.6825754284952,412.63800000000015,6.072400000000007
878,880,121-57-3,O=S(=O)(O)c1ccc(N)cc1,Training,0,0,60,0.47878844311221247,80.39,40.66900000000001,3.2015159310664942,340.59507449357193,173.19299999999998,0.5155000000000001
879,881,121-60-8,O=C(Nc1ccc(cc1)S(=O)(=O)Cl)C,Training,0,0,76,0.7891080700227171,63.24,53.78450000000002,2.9518962471793166,438.15912554155113,233.67599999999996,1.5725
880,882,121-61-9,O=C(Nc1ccc(cc1)S(=O)(=O)N)C,Training,0,0,76,0.7411668203155193,89.26,52.11890000000002,2.9518962471793166,436.15912554155113,214.24599999999995,0.2924000000000001
881,883,121625-58-9,c1ccc2c(c1)C(=CC3CCCCC23)C,Training,1,1,78,0.5801300932417595,0.0,64.79200000000004,2.1021333797451756,400.25426679468546,198.3089999999999,4.3773000000000035
882,884,121625-60-3,O2C3C4CCCCC4(c1ccccc1C23(C)),Training,0,0,84,0.6012051760979636,12.53,63.36600000000004,1.8810078604538583,438.8160213370349,214.30800000000002,3.5880000000000027
883,885,121-66-4,O=[N+]([O-])c1cnc(N)s1,Training,1,1,48,0.46382340884915557,82.05,33.18079999999999,2.9776485317868318,232.71666153098994,145.143,0.6335
884,886,121-69-7,c1ccc(cc1)N(C)C,Training,0,0,48,0.5468274487440188,3.24,40.76900000000002,2.8482340505977515,167.1823264341432,121.18299999999998,1.7525999999999997
885,887,121-73-3,O=[N+]([O-])c1cccc(c1)Cl,Training,0,1,52,0.46360210314198946,43.14,38.106400000000015,3.069899265759275,261.67965837655686,157.55599999999998,2.2482000000000006
886,888,121-79-9,O=C(OCCC)c1cc(O)c(O)c(O)c1,Training,0,0,82,0.519957062705858,86.99000000000001,52.00990000000003,2.908546519248324,349.07065170154243,212.201,1.3701999999999999
887,889,121808-62-6,O=C(O)C2N(C(=O)C1NC(=O)CC1)CSC2,Training,0,1,88,0.6672373333780061,86.71000000000001,56.75950000000002,2.034801939212448,346.4006868646771,244.27199999999993,-0.7489000000000001
888,890,121-87-9,O=[N+]([O-])c1ccc(N)c(c1)Cl,Training,1,1,58,0.39921483447818135,69.16,42.518800000000006,3.1515496683060507,300.6337992264623,172.571,1.8303999999999998
889,891,121-88-0,O=[N+]([O-])c1ccc(N)c(O)c1,Training,1,0,58,0.2717247324132533,89.39,39.17360000000001,3.1515496683060507,297.87891172429886,154.125,0.8825999999999998
890,892,121-89-1,O=C(c1cccc(c1)[N+](=O)[O-])C,Training,1,1,62,0.381035510605069,60.209999999999994,43.10090000000002,3.121805775248301,303.5797871570008,165.14799999999997,1.7973999999999999
891,893,121-90-4,O=C(c1cccc(c1)[N+](=O)[O-])Cl,Training,1,1,62,0.40212650624829405,60.209999999999994,43.27990000000001,3.121805775248301,307.92830270259753,185.56599999999997,1.9737999999999998
892,894,121-91-5,O=C(O)c1cccc(c1)C(=O)O,Training,0,0,62,0.6889088084368349,74.6,40.360600000000005,3.121805775248301,300.33467465916425,166.13199999999998,1.083
893,895,121-92-6,O=C(O)c1cccc(c1)[N+](=O)[O-],Training,1,1,62,0.5311522869582356,80.44,40.05570000000001,3.121805775248301,304.683190204761,167.11999999999995,1.293
894,896,121958-18-7,O2C3CCCC4CCc1ccccc1C234,Training,0,0,78,0.5863696906711903,12.53,58.65500000000004,1.8801503857336381,411.55465682000676,200.281,3.027000000000002
895,897,122-01-0,O=C(c1ccc(cc1)Cl)Cl,Training,0,1,52,0.599314470189157,17.07,41.635500000000015,3.003400684579817,240.28794892648057,175.01399999999998,2.719000000000001
896,898,122021-01-6,O=NN(c1ccc(cc1)C(=O)OCC(CC)CCCC)C,Training,0,0,116,0.38904209720559335,58.97,84.22850000000005,2.528302862121186,445.3402402485141,292.37899999999996,4.177400000000004
897,899,122033-85-6,OC4c2ccc1c(c(ccc1C)C)c2C3OC3C4(O),Training,1,1,98,0.7110996713646018,52.989999999999995,72.00260000000003,2.104221790353865,691.943791003985,256.301,2.30444
898,900,122-04-3,O=C(c1ccc(cc1)[N+](=O)[O-])Cl,Training,1,1,62,0.40212650624829405,60.209999999999994,43.27990000000001,3.006149833729547,286.9283027025975,185.56599999999997,1.9737999999999998
899,901,122088-20-4,OC4C=Cc3ccc2nc5ccc1ccccc1c5(cc2c3C4(O)),Training,1,1,116,0.3814830988223107,53.35000000000001,96.75560000000004,1.950214486468197,1146.776436722593,313.35600000000005,3.962300000000003
900,902,122-14-5,O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1C,Training,1,1,94,0.4679544030127159,70.83000000000001,66.76440000000002,2.9896494871249075,470.4540594465827,277.238,2.7993200000000007
901,903,122-19-0,c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCCCCCCC,Training,0,0,162,0.1644350062335242,0.0,126.66740000000011,1.8252851353932336,436.83532463368635,388.7040000000003,8.524500000000007
902,904,1222-05-5,O2Cc1cc3c(cc1C(C)C2)C(C)(C)C(C)C3(C)C,Training,0,0,104,0.6642905673771475,9.23,79.72900000000006,2.2452818094358897,524.7369751653058,258.4049999999999,4.525200000000004
903,905,1222-98-6,O=C(C=Cc1ccc(cc1)[N+](=O)[O-])c2ccccc2,Training,1,0,94,0.3624325584082813,60.209999999999994,72.90290000000002,2.104450551969496,615.5987633790619,253.257,3.4909000000000026
904,906,122341-55-3,[N-]=[N+]=C1C=CC(=CC1(=O))C(O)CN(N=O)CC,Training,1,1,90,0.2397399839447862,106.37,59.905200000000015,2.7547970207820454,434.8319642289016,236.23099999999997,0.0867
905,907,122-34-9,n1c(nc(nc1NCC)Cl)NCC,Training,0,0,72,0.7710639211017837,62.730000000000004,53.16440000000002,2.828867283793187,253.33545368371153,201.661,1.3885999999999998
906,908,122349-91-1,n2c1cc(N)c(cc1c(cc2C)C)C,Training,1,1,72,0.6423738830921629,38.91,60.36640000000002,2.8852625767600575,501.1381556393299,186.25799999999998,2.7422600000000017
907,909,122365-34-8,n4cnc1c(ncn1C(c2ccccc2)c3ccccc3)c4N,Training,1,1,112,0.6311825124443248,69.62,89.86040000000004,1.964812870446664,891.9682524083918,301.35300000000007,3.0462000000000007
908,910,122365-35-9,[O-][n+]4cnc1c(ncn1C(c2ccccc2)c3ccccc3)c4(N),Training,1,1,118,0.4639743195894363,83.67,91.02540000000003,1.9673244629030142,942.9053153945719,317.3520000000001,2.2846
909,911,122365-36-0,[O-][n+]5cnc1c(ncn1C(c2ccccc2)(c3ccccc3)c4ccccc4)c5(N),Training,1,1,146,0.28779844078841205,83.67,115.5064,1.9661240364198818,1204.6342566486771,393.4500000000001,3.4871000000000016
910,912,122367-97-9,c3c1c4c(cn1CC2CC2)CC5N(C)CC(C)CC5(c4(cc3Br)),Training,0,1,122,0.7346716692389221,8.17,99.00600000000006,1.6857352904230625,773.5299211683341,373.33799999999997,4.793700000000005
911,913,122-39-4,c1ccc(cc1)Nc2ccccc2,Training,0,0,64,0.7258030102508874,12.03,56.16670000000003,2.1614757505786617,315.89864866417315,169.227,3.430200000000001
912,914,122-40-7,O=CC(=Cc1ccccc1)CCCCC,Training,0,0,80,0.3888206589950483,17.07,64.62500000000004,2.5762090172546523,311.3704021779951,202.2969999999999,3.8492000000000033
913,915,122-48-5,O=C(C)CCc1ccc(O)c(OC)c1,Training,0,1,76,0.7960919268233742,46.53,53.66080000000004,2.73736305605918,331.3045707499796,194.23,1.9223999999999999
914,916,122551-89-7,O=C1OCC(=C1Cl)C(Cl)Cl,Training,1,1,56,0.4779244683955858,26.3,39.33200000000001,2.849348666115631,197.06974419231443,201.436,1.8398
915,917,122-56-5,B(CCCC)(CCCC)CCCC,Training,1,0,78,0.44547998960017476,0.0,64.89900000000006,3.467990238339422,72.1057163358342,182.15999999999997,4.881500000000004
916,918,122-57-6,O=C(C=Cc1ccccc1)C,Training,1,0,56,0.5848748858475283,17.07,46.157000000000025,2.721773554068781,259.461083124702,146.189,2.2888
917,919,122587-20-6,O=C(c1oc(c(c1Cl)Cl)[N+](=O)[O-])C,Training,1,1,70,0.43926667386559,73.35,45.3869,3.361519318170514,349.7311250872321,223.999,2.6972000000000005
918,920,122587-22-8,O=C(OC)c1oc(c(c1Cl)Cl)[N+](=O)[O-],Training,1,1,76,0.4494131087506338,82.58,46.7219,3.2836236141124053,399.17128169064205,239.99799999999996,2.281200000000001
919,921,122587-23-9,O=C(OC)c1oc(N)c(c1Cl)Cl,Training,0,1,66,0.7190054011222637,65.46,44.47990000000001,3.1749959724258745,320.8382538241381,210.016,1.9551999999999998
920,922,122-59-8,O=C(O)COc1ccccc1,Training,0,0,58,0.7062096181798528,46.53,39.57280000000002,2.453018743531937,230.35230342705088,152.149,1.1500000000000001
921,923,122-66-7,c1ccc(cc1)NNc2ccccc2,Training,1,0,70,0.7159853943066372,24.06,60.129400000000025,1.9574758959875322,330.55201670962913,184.24200000000002,3.1256000000000004
922,924,122-69-0,O=C(OCC=Cc1ccccc1)C=Cc2ccccc2,Training,1,0,100,0.6033443396516724,26.3,81.91100000000004,1.7568976753105066,583.3299917401328,264.324,3.956400000000003
923,925,122-80-5,O=C(Nc1ccc(N)cc1)C,Training,1,0,58,0.5913430276705032,55.120000000000005,45.15810000000001,2.736298072105655,253.29949758389105,150.18099999999998,1.2272
924,926,122-88-3,O=C(O)COc1ccc(cc1)Cl,Training,0,0,64,0.7832500608145994,46.53,44.58280000000002,2.5298890742894535,268.1363912728923,186.594,1.8034000000000001
925,927,1229-55-6,Oc2ccc3ccccc3(c2(N=Nc1ccccc1(OC))),Training,1,1,104,0.687545067720485,54.18000000000001,82.78280000000002,2.090586769768606,812.7492111831415,278.31100000000004,4.969400000000003
926,928,122-97-4,OCCCc1ccccc1,Training,0,1,54,0.6689565380917977,20.23,41.848800000000026,2.4265223465879537,169.34295735705518,136.194,1.6115
927,929,122-99-6,OCCOc1ccccc1,Training,0,0,54,0.6762728590662826,29.46,39.02280000000002,2.4265223465879537,171.872282370036,138.16599999999997,1.0576999999999999
928,930,123-01-3,c1ccc(cc1)CCCCCCCCCCCC,Training,0,0,102,0.41070852527938223,0.0,81.99000000000007,1.816066575113359,262.6266162685653,246.43799999999987,6.150000000000006
929,931,123016-76-2,O=C(O)c1ccc(cc1)N(C(=O)N)c2ccccc2,Training,1,0,96,0.8848042336888711,83.63,71.56570000000002,2.4032251572781087,593.8479587106419,256.26099999999997,2.6016000000000004
930,932,123-08-0,O=Cc1ccc(O)cc1,Training,0,0,46,0.5681374031144324,37.3,33.494299999999996,3.0097819477866,200.66106510209755,122.12299999999996,1.2047
931,933,123-09-1,c1cc(ccc1Cl)SC,Training,0,0,48,0.5665187951937055,0.0,43.23300000000002,2.881555877646136,180.61256853719752,158.653,3.0619000000000014
932,934,123098-37-3,O=C1NCN(C(=O)N1C(=O)C)C(=O)C,Training,0,0,76,0.5684860232251305,86.78999999999999,43.83470000000001,2.93792601028347,324.89659695223975,199.16599999999997,-0.5158999999999998
933,935,123-11-5,O=Cc1ccc(OC)cc1,Training,0,0,52,0.575816465118545,26.3,38.38150000000001,2.895351845489354,213.20412994838864,136.14999999999998,1.5077
934,936,123-28-4,O=C(OCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCC,Training,0,0,208,0.0768311765689818,52.60000000000001,152.16499999999982,3.2715698565258533,415.6374521035011,514.8570000000005,9.428
935,937,123-30-8,Oc1ccc(N)cc1,Training,0,1,42,0.3849667558355937,46.25,32.519200000000005,3.0324555320336755,147.38833891467198,109.128,0.9743999999999999
936,938,123-32-0,n1cc(ncc1C)C,Training,0,0,42,0.49689376298127774,25.78,31.505999999999986,3.032455532033676,145.38833891467198,108.14399999999998,1.09344
937,939,123-35-3,C=CC(=C)CCC=C(C)C,Training,0,0,56,0.40978647534474283,0.0,48.00200000000003,3.462904697086809,145.42124551085627,136.238,3.4750000000000023
938,940,123-38-6,O=CCC,Training,0,0,24,0.40325990291792796,17.07,16.355,2.2968352619191394,17.24511249783653,58.08,0.5952999999999999
939,941,123392-56-3,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=O)NCCO,Training,0,1,148,0.1820221855316419,208.14999999999998,90.36390000000003,4.666207076405228,530.2734162930793,394.4060000000001,-2.700799999999996
940,942,123-42-2,O=C(C)CC(O)(C)C,Training,0,0,48,0.5773011105328565,37.3,31.595799999999983,3.5512529243669313,89.19188266301451,116.15999999999998,0.7363999999999999
941,943,123442-39-7,O=C1C(O)=C(Oc2cc(OC)c(OC)cc12)c3ccc(O)cc3,Training,0,1,118,0.7724597953185254,89.13000000000001,84.35360000000001,2.3100168010878455,924.4518366011389,314.293,2.8884000000000007
942,944,123447-62-1,O=C1OC(=C(O1)CN5CCN(c2cc3c(cc2(F))C(=O)C(C(=O)O)=C4N3C(C)S4)CC5)C,Training,0,1,168,0.6270298250431031,109.13,115.16430000000004,1.4434220520196726,1368.5827881353862,461.4710000000003,2.639820000000001
943,945,123-51-3,OCCC(C)C,Training,0,0,38,0.5340885234757722,20.23,26.540799999999987,2.6272148478988635,25.11941547876375,88.15,1.0248
944,946,123-66-0,O=C(OCC)CCCCC,Training,0,0,60,0.4361738106721368,26.3,40.775000000000006,3.0523751890457076,89.25838096618138,144.214,2.1298000000000004
945,947,123-68-2,O=C(OCC=C)CCCCC,Training,0,0,64,0.3348650134513954,26.3,45.29800000000002,3.1510083529427266,118.73114066028502,156.225,2.2959000000000005
946,948,123-72-8,O=CCCC,Training,0,0,30,0.4443450475833798,17.07,20.971999999999994,2.4017152226171965,24.828921423310437,72.107,0.9854
947,949,123-75-1,N1CCCC1,Training,0,0,30,0.4347944578283113,12.03,22.103699999999993,2.083333333333333,15.219280948873621,71.123,0.3697999999999999
948,950,123-77-3,O=C(N=NC(=O)N)N,Training,1,1,44,0.41918961069540506,110.89999999999999,24.022800000000004,3.668626461933804,122.97373660251155,116.08000000000001,-0.40399999999999986
949,951,123-86-4,O=C(OCCCC)C,Training,0,0,48,0.4106841127563541,26.3,31.540999999999983,2.8223545542480317,68.92878689342031,116.16,1.3496000000000001
950,952,123-91-1,O1CCOCC1,Training,0,1,36,0.4157492501598946,18.46,21.637999999999995,2.0,21.019550008653873,88.106,0.03320000000000001
951,953,123-92-2,O=C(OCCC(C)C)C,Training,0,0,54,0.5422095914375367,26.3,36.087999999999994,3.006105030052141,86.91694057588535,130.18699999999998,1.5956000000000001
952,954,1239-45-8,Nc3ccc4c1ccc(N)cc1[n+](c(c2ccccc2)c4(c3))CC,Training,1,1,118,0.3319037898661971,55.92,101.58380000000001,2.2743408321952248,1053.005916377742,314.4120000000001,4.131800000000003
953,955,124-02-7,C=CCNCC=C,Training,0,0,40,0.4065331376845144,12.03,33.26369999999999,2.679549206552144,49.20035947603792,97.16099999999999,0.948
954,956,124-04-9,O=C(O)CCCCC(=O)O,Training,0,0,58,0.560076647689367,74.6,33.73959999999999,3.0550899395377584,113.70950594454669,146.14200000000002,0.716
955,957,124-07-2,O=C(O)CCCCCCC,Training,0,0,60,0.5811557038471341,37.3,41.01180000000001,2.838589121813916,89.25838096618138,144.214,2.4315000000000007
956,958,124076-67-1,O=C(O)C(N)CSC(F)(F)C(Cl)Cl,Training,0,0,78,0.7300548434495373,63.31999999999999,48.51020000000001,3.9450552231202876,193.37319965689187,254.085,1.5280000000000005
957,959,124-09-4,NCCCCCCN,Training,0,0,50,0.5127392274046669,52.04,36.57679999999999,2.53006045688352,31.509775004326936,116.20800000000001,0.46420000000000006
958,960,124-18-5,CCCCCCCCCC,Training,0,0,62,0.4684089279615184,0.0,48.28400000000003,2.6476048489438337,40.0,142.286,4.147000000000004
959,961,124-19-6,O=CCCCCCCCC,Training,0,0,60,0.3943168373689603,17.07,44.057000000000016,2.7037899012453233,69.12851783364005,142.24200000000002,2.935900000000001
960,962,124-26-5,O=C(N)CCCCCCCCCCCCCCCCC,Training,0,0,120,0.36090935035939953,43.09,88.74040000000007,2.938980066543728,203.59490309182667,283.49999999999994,5.733200000000006
961,963,124-30-1,NCCCCCCCCCCCCCCCCCC,Training,0,0,116,0.33130447661052853,26.02,88.60040000000008,2.8766966445353965,128.62570933197804,269.5169999999999,6.206600000000008
962,964,124390-37-0,O=[N+]([O-])c2cc3c4ccccc4(cc(c3(c1ccccc12))C),Training,1,1,106,0.2684268063762505,43.14,90.35140000000003,2.3667753299249656,1067.0493063390882,287.31800000000004,5.362820000000003
963,965,124-40-3,N(C)C,Training,0,0,20,0.39867093981547685,12.03,14.983700000000002,1.6329931618554523,2.7548875021634682,45.085,-0.1644000000000001
964,966,124617-83-0,O=C(ON(OCC)C(=O)c1ccccc1)C,Training,1,1,86,0.7295011526542681,55.839999999999996,56.00350000000003,2.7833256655333343,363.5071288922053,223.228,1.5584000000000002
965,967,124617-84-1,O=C(ON(OCCCC)C(=O)c1ccccc1)C,Training,1,1,98,0.5950582848017002,55.839999999999996,65.23750000000004,2.69073654466437,391.2375344506235,251.282,2.3386000000000005
966,968,124617-85-2,O=C(ON(OCCCCCCCC)C(=O)c1ccccc1)C,Training,1,1,122,0.5126684187267804,55.839999999999996,83.70550000000006,2.4086733223673793,447.2319766832518,307.39,3.8990000000000027
967,969,124617-86-3,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)C,Training,1,1,108,0.8104788178724861,55.839999999999996,75.60850000000003,2.072339712532253,598.188745746701,285.29900000000004,2.7387000000000015
968,970,124817-06-7,[N-]=[N+]=NCC(O)c1ccccc1,Training,1,1,62,0.41309409759421367,68.99000000000001,45.41480000000003,2.6469818394117546,279.6142639365964,163.17999999999998,2.0302999999999995
969,971,124858-35-1,O=C(O)C4=CN2c1c(cc(F)c(c1CCC2C)N3CCC(O)CC3)C4(=O),Training,0,1,138,0.8587615328865514,82.77000000000001,95.61110000000005,2.004088915400978,960.3910630719566,360.38500000000016,2.3071
970,972,124878-08-6,O(c1cc(OC)c(cc1(OC))C2OC2(C))C,Training,1,1,88,0.734782943103401,40.22,59.38600000000004,2.42211194490586,388.8503046556418,224.25599999999997,2.1722
971,973,1250-95-9,OC1CCC3(C)(C4CCC5(C)(C(CCC5(C4(CC2OC23(C1))))C(C)CCCC(C)C)),Training,1,0,166,0.5254443529369098,32.76,118.57380000000009,1.3287203293303183,630.027336533941,402.66300000000024,6.599900000000008
972,974,125239-64-7,n1c3cc(OC)c(N)cc3(nc2cc(OC)c(N)cc12),Training,1,1,102,0.5455742877655183,96.28,78.97280000000002,2.3375263303138887,747.727789513133,270.292,1.9645999999999997
973,975,125239-65-8,n1c3ccc(N)cc3(nc2cc(OC)c(N)cc12),Training,1,1,90,0.501176010425111,87.05,72.42080000000001,2.3762514023994834,754.6456218093215,240.266,1.9559999999999997
974,976,125276-71-3,OC5c4ccc3nc1c(ccc2ccccc12)cc3c4C6OC6(C5(O)),Training,0,1,122,0.2947796237914451,65.88000000000001,95.33560000000001,1.7164965378396977,1186.0293815265875,329.3550000000001,3.3890000000000025
975,977,125-31-5,O=S4(=O)(OC(c1cc(c(O)cc1C)C)(c2cc(c(O)cc2C)C)c3ccccc34),Training,0,0,150,0.614126108408265,83.83000000000001,109.75640000000001,2.201821012104994,1201.000095567913,410.49100000000016,4.342280000000003
976,978,1253-28-7,O=C(OC3(C(=O)C)(CCC2C4CCC1=CC(=O)CCC1C4(CCC23(C))))CCCCC,Training,0,0,166,0.4204182979858329,60.440000000000005,115.73900000000008,1.5595499166543605,752.1325555575769,414.58600000000035,5.579500000000007
977,979,125-33-7,O=C2NCNC(=O)C2(c1ccccc1)CC,Training,1,0,84,0.7116448391760648,58.2,59.56340000000003,2.524396870109536,398.2867539129217,218.256,0.5379
978,980,125369-76-8,N#CC(=CC=Cc1ccccc1[N+](=O)[O-])c2ccc(cc2)C,Training,1,1,108,0.3595317588245283,66.92999999999999,86.89940000000001,2.2790948727770344,781.4796096444826,290.322,4.523600000000004
979,981,125369-79-1,N#CC(=CC=Cc1ccccc1)c2ccc(cc2)Cl,Training,1,1,92,0.5683025794112159,23.79,80.51800000000003,2.1872711804868015,631.2123244848126,265.743,4.960380000000003
980,982,125369-82-6,N#CC(=CC=Cc1ccccc1)c2ccc(F)cc2,Training,1,1,92,0.5821737042914167,23.79,75.46600000000002,2.1872711804868015,631.2123244848126,249.28799999999998,4.446080000000003
981,983,125369-84-8,N#CC(=CC=Cc1ccccc1[N+](=O)[O-])c2ccc(cc2)Br,Training,1,1,108,0.3362739708637229,66.92999999999999,89.86240000000002,2.2790948727770344,787.0513913691885,355.191,4.977680000000003
982,984,125372-28-3,[N-]=[N+]=Nc3nc2ccc1ncccc1c2n3C,Training,1,1,82,0.3613825566087472,79.47,64.82100000000003,2.5288424135468413,766.0732922252241,224.22699999999998,3.063300000000001
983,985,125372-29-4,[N-]=[N+]=Nc2nc1c3cccnc3(cc(c1n2C)C),Training,1,1,88,0.3697728032124685,79.47,69.558,2.567340156832354,810.1522422016204,238.254,3.3717200000000016
984,986,1253-84-5,OC1CCC2(C)(C3CCC4(C)(C(CCC4(C3(CC(O)C2(O)(C1))))C(C)CCCC(C)C)),Training,1,0,174,0.5459638736743964,60.69,121.92640000000009,1.5297173961648498,619.2294359913774,420.6780000000002,5.554300000000007
985,987,125-46-2,O=C2C=C3Oc1c(C(=O)C)c(O)c(c(O)c1C3(C(=O)C2C(=O)C)C)C,Training,0,1,130,0.6163126868056432,117.97,84.76110000000003,2.4133487158110243,922.0876506010804,344.31900000000013,1.4998199999999997
986,988,125486-24-0,n3c1ccccc1c(NCCCc2ccc(cc2)N(CC)CCCl)c4ccccc34,Training,1,1,154,0.1912618828283238,28.160000000000004,131.10870000000003,1.4265790020270703,1054.1963518192524,417.98400000000015,6.497800000000006
987,989,125579-40-0,O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(=O)C,Training,0,0,232,0.18006880678904105,158.25,164.04939999999968,2.0264557047713643,1141.2654865213171,586.7300000000002,3.9914000000000023
988,990,125701-97-5,n1c([nH]c(c1c2ccc(OC)cc2)c3ccc(OC)cc3)c4ccc(cc4C)C,Training,1,1,146,0.4558804899902657,47.14,117.47370000000004,1.8702332699528772,1061.7095435778385,384.4790000000001,6.044740000000004
989,991,125761-28-6,O=C(OC1C(O)C(OC(=O)C)C(OC1(CO))OC34(C=C(C)C2(CC2)C(O)(C)C4(C(=O)C(C)(C)C3)))C=Cc5ccc(O)cc5,Training,1,0,234,0.2056140484167877,169.05,151.0871999999998,1.4365350358678333,1339.2610954433455,600.6610000000004,2.1887
990,992,125847-45-2,OC4C=Cc3ccc2c1ccccc1sc2c3C4(O),Training,0,1,94,0.6550867288483239,40.46,79.33160000000002,2.1613095226903662,816.0884274462313,268.337,3.4756000000000014
991,993,125847-46-3,OC4C=Cc3c(ccc2c1ccccc1sc23)C4(O),Training,1,1,94,0.6550867288483239,40.46,79.33160000000002,2.1305928763039557,816.0884274462313,268.337,3.4756000000000014
992,994,125973-99-1,O=C1OCC(=C1)CCl,Training,1,1,44,0.38807577109615243,26.3,29.76199999999999,2.5673634139336348,139.36409612807475,132.546,0.7084
993,995,125974-01-8,O=C1OCC(=C1Cl)CCl,Training,1,1,50,0.4338214303404571,26.3,34.558,2.794946974007874,173.79680833403853,166.99099999999999,1.2749000000000001
994,996,125974-06-3,O=C1OC(O)C(=C1)CCl,Training,1,1,50,0.4215834902670201,46.53,30.901799999999998,2.682266263293886,163.5860425472368,148.545,0.02679999999999999
995,997,125974-08-5,O=C1OC(O)C(=C1Cl)CCl,Training,1,1,56,0.4776187305460174,46.53,35.697800000000015,2.898471208485737,199.06974419231443,182.98999999999998,0.5932999999999999
996,998,126-07-8,O=C3C=C(OC)C2(Oc1c(c(OC)cc(OC)c1Cl)C2(=O))C(C)C3,Training,0,1,128,0.8326610784751866,71.06,86.12550000000005,2.2581731710520927,768.8345393102228,352.7700000000001,2.8103000000000007
997,999,126-27-2,O=C(N(C)C(C)(C)Cc1ccccc1)CN(CC(=O)N(C)C(C)(C)Cc2ccccc2)CCO,Training,0,0,186,0.5205776680639962,64.09,137.51579999999998,2.0103290799717395,839.5082824160329,467.6540000000003,3.240100000000002
998,1000,126-30-7,OCC(C)(C)CO,Training,0,0,44,0.5172764729081333,40.46,27.952599999999986,3.3604351426960575,44.041843979966416,104.14899999999999,-0.00280000000000008
999,1001,126-33-0,O=S1(=O)(CCCC1),Training,0,1,42,0.4572038171993307,34.14,27.88779999999999,2.762020467830416,133.07272996525947,120.173,0.19500000000000006
1000,1002,126370-96-5,c1ccc4c(c1)c2ccccc2C5N(Cc3ccc(cc3)Cl)C45,Training,1,1,112,0.5543833847108377,3.01,94.35500000000002,1.559206077055249,832.8532360120304,317.81899999999996,5.618600000000003
1001,1003,126370-97-6,FC(F)(F)c1cccc(c1)CN3C4c5ccccc5(c2ccccc2C34),Training,1,1,130,0.5130285952865523,3.01,94.34700000000002,1.5138935369760163,940.9275751402155,351.3710000000001,5.984000000000004
1002,1004,126370-98-7,O(c1cccc(c1)CN3C4c5ccccc5(c2ccccc2C34))C,Training,1,1,118,0.6326280048630399,12.24,95.89700000000003,1.5415493212333695,865.6032984046881,313.4000000000001,4.973800000000004
1003,1005,126370-99-8,O(c1ccc(cc1)CN3C4c5ccccc5(c2ccccc2C34))C,Training,1,1,118,0.6326280048630399,12.24,95.89700000000005,1.5150981414221083,848.353298404688,313.4000000000001,4.973800000000004
1004,1006,126371-00-4,O=[N+]([O-])c1ccc(cc1)CN3C4c5ccccc5(c2ccccc2C34),Training,1,1,122,0.3911988409073439,46.15,95.99940000000002,1.4964975611309295,929.6960394510721,328.37100000000004,4.873400000000004
1005,1007,126420-92-6,Fc1ccc(cc1)CN3C4c5ccccc5(c2ccccc2C34),Training,1,1,112,0.5947701369710653,3.01,89.30300000000004,1.559206077055249,832.8532360120304,301.36400000000003,5.104300000000004
1006,1008,126420-93-7,c1ccc4c(c1)c2ccccc2C5N(Cc3ccc(cc3)Br)C45,Training,1,1,112,0.526505853295971,3.01,97.04500000000002,1.559206077055249,832.8532360120304,362.27,5.727700000000003
1007,1009,126420-94-8,c1ccc4c(c1)c2ccccc2C5N(Cc3ccc(cc3)C)C45,Training,1,1,112,0.5819911582443064,3.01,94.08200000000004,1.559206077055249,826.9844062803638,297.401,5.273620000000004
1008,1010,126420-95-9,c1ccc4c(c1)c2ccccc2C5N(Cc3c(cc(cc3C)C)C)C45,Training,1,1,124,0.5308365374466397,3.01,103.55600000000004,1.5808523644900419,910.3858303077914,325.45500000000004,5.8904600000000045
1009,1011,126572-78-9,O=C(O)C(=C(CO)C(Cl)Cl)Cl,Training,1,1,64,0.556537282615401,57.53,43.094600000000014,4.67962275875625,187.41166408295445,219.451,1.3599
1010,1012,126637-65-8,O=C(O)C(N)CSC(F)(F)C(Br)Br,Training,1,0,78,0.7482352314173208,63.31999999999999,54.65820000000001,3.9450552231202876,193.37319965689187,342.98699999999997,1.8402000000000005
1011,1013,126-73-8,O=P(OCCCC)(OCCCC)OCCCC,Training,0,0,104,0.38390428568051604,44.760000000000005,70.18650000000005,3.998982972846674,175.3980969974987,266.3179999999999,4.544600000000004
1012,1014,126831-76-3,c1cc2cccc3c4cc(ccc4(c(c1)c23))CBr,Training,1,1,86,0.41338630040837754,0.0,81.00900000000003,2.1687428088046565,766.4121453127873,295.179,5.382100000000003
1013,1015,126-98-7,N#CC(=C)C,Training,0,0,26,0.38884302122352166,23.79,20.426999999999992,3.348800763644439,76.13896548741764,67.091,1.08608
1014,1016,126-99-8,C=CC(=C)Cl,Training,0,1,28,0.42984579060934885,0.0,25.189999999999994,3.204805417886435,54.668290500398435,88.537,1.9248999999999998
1015,1017,127-00-4,OC(C)CCl,Training,1,1,32,0.4722158378634069,20.23,22.400799999999993,2.5395388613593903,20.854752972273346,94.541,0.6060000000000001
1016,1018,127045-41-4,O=C(O)C2=CN1c3c(OCC1C)c(c(F)cc3(C2(=O)))C4(N)(CC4),Training,0,1,120,0.8793011280696905,94.55,80.43070000000003,2.1862111945387235,930.0477597738718,318.3040000000001,1.7399999999999998
1017,1019,127-07-1,O=C(N)NO,Training,1,0,30,0.25664360627911675,75.35000000000001,14.5056,2.8473789230876716,42.91260938324327,76.05499999999999,-0.9561000000000002
1018,1020,127072-58-6,OCC(O)COC=CC=CC=CC=CC=CC=CCC,Training,1,1,110,0.4760697856877597,49.69,84.17560000000003,3.7039391620736124,373.6963551508704,276.3760000000001,3.060900000000002
1019,1021,127072-59-7,OCC(O)CSC=CC=CC=CC=CC=CCC,Training,0,1,100,0.6295298966130966,40.46,81.54160000000003,3.6367914993196857,314.45529109183383,266.40600000000006,3.221300000000002
1020,1022,127183-64-6,[O-][n+]2onc1nc(N)ccc12,Training,1,1,56,0.5104994632331474,91.88,35.17640000000001,2.85649595116269,396.28178972761,152.113,-0.5616000000000003
1021,1023,127-18-4,C(=C(Cl)Cl)(Cl)Cl,Training,0,0,36,0.51797640201532,0.0,30.438000000000002,3.675948764555208,55.617270614347476,165.834,3.0682
1022,1024,127-19-5,O=C(N(C)C)C,Training,0,0,36,0.40990688283686283,20.310000000000002,24.36799999999999,3.2575861612334887,58.568425030288566,87.12199999999999,0.0944999999999998
1023,1025,127-47-9,O=C(OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C,Training,0,0,132,0.4359975230778408,26.3,102.75900000000006,2.665028163801521,595.459454640942,328.49600000000004,6.081100000000006
1024,1026,127502-69-6,Nc1ccc(cc1C(C)C)c2ccccc2,Training,1,0,82,0.7447153485902291,26.02,70.37940000000003,2.480537679924803,472.0485541980777,211.30800000000002,4.059200000000002
1025,1027,127-69-5,O=S(=O)(Nc1onc(c1C)C)c2ccc(N)cc2,Training,0,0,96,0.8241959038664723,98.22,67.63990000000003,2.327592361324992,659.3419266315426,267.31,1.6744399999999997
1026,1028,127-90-2,O(CC(C(Cl)(Cl)Cl)Cl)CC(C(Cl)(Cl)Cl)Cl,Training,1,1,92,0.6292917155488371,9.23,70.68100000000003,3.8132498766279768,164.5513656778549,377.73699999999997,4.958200000000001
1027,1029,127923-98-2,O=C(OCCBr)C(O)C(O)C(=O)OCCBr,Training,1,1,94,0.4713141257716729,93.06000000000002,61.519600000000025,4.091862173608079,210.5684250302886,363.9860000000001,-0.4156000000000004
1028,1030,127923-99-3,O=C(OCCBr)CC(O)C(=O)OCCBr,Training,1,1,88,0.5394156525356072,72.83,60.129800000000024,3.7469809087648462,209.208709679732,347.98699999999997,0.6135999999999999
1029,1031,127924-00-9,O=C(OCCBr)CC(O)(C(=O)OCCBr)CC(=O)OCCBr,Training,1,1,128,0.2530497728787625,99.13000000000001,88.44280000000002,4.831790022477372,353.73138483094755,512.9730000000002,1.3119999999999998
1030,1032,128-08-5,O=C1N(C(=O)CC1)Br,Training,1,0,44,0.39838419073188525,37.38,30.013999999999996,2.7003421243315966,128.97373660251156,177.98499999999999,0.44530000000000003
1031,1033,128349-98-4,N#CC(=CC(C)C(c1ccccc1)C(C#N)c2ccc(cc2)Br)c3ccc(cc3)Br,Training,0,0,148,0.3110991745078457,47.58,128.57500000000005,2.052776802386703,1089.0156975513814,520.268,7.845860000000005
1032,1034,128350-00-5,N#CC(=CC(C)C(c1ccccc1)C(C#N)c2ccc(c(c2)Cl)Cl)c3ccc(c(c3)Cl)Cl,Training,1,0,160,0.3174583311129828,47.58,133.21499999999995,2.093153970708204,1222.8096694660662,500.2560000000001,8.934459999999998
1033,1035,128350-04-9,N#CC(=CC(C)C(c1ccccc1)C(C#N)c2ccc(F)cc2)c3ccc(F)cc3,Training,0,0,148,0.4392896518871892,47.58,113.09100000000002,2.052776802386703,1089.0156975513814,398.4560000000001,6.599060000000005
1034,1036,128-37-0,Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C,Training,0,0,90,0.6909972184662642,20.23,70.24380000000005,3.5078483379345893,353.8715828475769,220.35599999999997,4.295620000000004
1035,1037,128-39-2,Oc1c(cccc1C(C)(C)C)C(C)(C)C,Training,0,0,84,0.6802500634680616,20.23,65.50680000000004,3.368901573147507,318.331941709556,206.32899999999995,3.987200000000003
1036,1038,128505-52-2,O=C(O)C(NC(=O)C)CSSC(N(CC)CC)=S,Training,0,0,104,0.5463468534327056,69.64,80.80850000000004,4.097786383589419,308.7430298092722,310.46600000000007,1.5837999999999999
1037,1039,128531-59-9,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSSC(N(CC)CC)=S,Training,0,0,160,0.1860791513896466,162.06,112.98940000000005,4.749179685369104,573.9794811002853,454.5960000000002,-0.12779999999999703
1038,1040,128-66-5,O=C3c1ccccc1c4ccc5C(=O)c2ccccc2c6ccc3c4c56,Training,0,0,120,0.3799719250240367,34.14,101.68500000000002,1.8596065356460607,1208.5989447426757,332.3580000000001,5.2626000000000035
1039,1041,128714-75-0,O=[N+]([O-])c3ccc1ccc5c2c(ccc3(c12))c4ccccc4c5[N+](=O)[O-],Training,1,1,124,0.18196342363134224,86.28,100.96080000000003,2.179357708746185,1391.290208613586,342.31000000000006,5.553600000000004
1040,1042,128714-76-1,O=[N+]([O-])c5ccc2ccc3c1ccccc1c(c4ccc5(c2c34))[N+](=O)[O-],Training,1,1,124,0.18196342363134224,86.28,100.96080000000005,2.179729002009055,1391.290208613586,342.3100000000001,5.553600000000002
1041,1043,128753-82-2,O2OC3(Oc1ccccc1C23(OC))(C),Training,1,1,74,0.6355149240045027,36.92,46.33200000000002,2.1959889541814777,387.4633176285555,194.18599999999995,1.5562
1042,1044,128753-83-3,O1OC2(c3ccccc3(OC12))(C),Training,1,1,62,0.5446947583883893,27.69,40.38000000000002,2.1929313727138156,336.30046214401995,164.15999999999997,1.5821
1043,1045,128753-86-6,O=C(c3cccc1c3(OC2(OOC12(C))(C)))C,Training,1,1,84,0.537151340328221,44.760000000000005,55.00150000000003,2.2273414754839114,495.7921695417518,220.22399999999996,2.1748000000000003
1044,1046,128753-87-7,O1OC2(c3c(OC)cccc3(OC12(C)))(C),Training,1,1,80,0.6611322681617035,36.92,51.54900000000003,2.2232562480151947,430.59614004636614,208.21299999999997,1.9808
1045,1047,128753-88-8,O1OC2(c3cccc(OC)c3(OC12(C)))(C),Training,1,1,80,0.6611322681617033,36.92,51.54900000000003,2.199220622723114,430.59614004636614,208.21299999999994,1.9808
1046,1048,128753-90-2,O=C(Oc3ccc1c(OC2(OOC12(C))(C))c3)C,Training,1,1,90,0.4231876394182302,53.99000000000001,56.30600000000003,2.004603750200338,511.61749416507485,236.22299999999996,1.8974999999999997
1047,1049,128753-91-3,O=C(Oc1ccc2OC3(OOC3(c2(c1))(C))(C))C,Training,1,1,90,0.4231876394182302,53.99000000000001,56.30600000000003,2.0302513829231152,511.61749416507485,236.22299999999996,1.8974999999999997
1048,1050,128753-93-5,OCC13(OOC3(c2ccccc2(O1))(C)),Training,0,1,74,0.6758613976698089,47.92,46.40880000000003,2.166317947937088,387.46331762855556,194.18599999999998,0.9446000000000001
1049,1051,128753-94-6,OCC13(OOC3(c2ccccc2(O1))(CO)),Training,0,1,80,0.667943137447941,68.15,47.82060000000003,2.1652348714476877,398.55415076914994,210.18499999999997,-0.08299999999999991
1050,1052,128753-95-7,O1OC2(c3ccccc3(OC12(COC)))(C),Training,1,1,80,0.6916024966516049,36.92,51.19900000000003,2.0746049271831333,405.32932438745,208.21299999999994,1.5987
1051,1053,128753-96-8,O=C(OCC13(OOC3(c2ccccc2(O1))(C)))C,Training,1,1,90,0.5752158663575028,53.99000000000001,55.95600000000003,1.9337122610893422,485.53926173289534,236.22299999999998,1.5154
1052,1054,128753-99-1,O=C(OCC13(OOC3(c2ccccc2(O1))(C)))Nc4ccc(cc4)Cl,Training,1,1,124,0.8540646180197633,66.02000000000001,85.74570000000003,1.4307719503063443,795.8228405426358,347.754,3.8544000000000027
1053,1055,128946-65-6,O=CC=CC(O)CCCCC,Training,0,1,64,0.36071086981830164,37.3,45.35280000000002,3.2820573313511776,118.731140660285,156.225,1.6826999999999999
1054,1056,128-95-0,O=C1c3ccccc3(C(=O)c2c(N)ccc(N)c12),Training,1,1,88,0.5826021477539957,86.17999999999999,68.5738,2.409415066945445,644.9353339687133,238.24599999999995,1.6264
1055,1057,129018-59-3,O=[N+]([O-])c2nc1ncc(cc1n2C)c3ccccc3,Training,1,1,94,0.5199645401809315,73.85,70.59940000000002,2.210736739353802,764.9141944752428,254.24900000000002,2.5435000000000008
1056,1058,129-03-3,c1ccc3c(c1)C=Cc2ccccc2C3=C4CCN(C)CC4,Training,0,0,110,0.5791645622326818,3.24,94.56500000000005,1.9631480815500684,705.4815373524832,287.40600000000006,4.697900000000005
1057,1059,129-09-9,O=C5c7ccc2nc(c1ccccc1)sc2c7(C(=O)c6ccc4nc(c3ccccc3)sc4c56),Training,0,1,160,0.2702385666847766,59.92,136.9769999999999,1.4295447828835794,1650.4863748961964,474.5660000000002,7.015400000000004
1058,1060,129117-54-0,O(c1ccc2[nH]c3c(cc(N)c(c3(c2(c1)))C)C)C,Training,1,1,92,0.6391972107940347,51.04,76.24310000000004,2.5403809725875615,756.1049639266773,240.30599999999998,3.5287400000000018
1059,1061,129134-96-9,c3cc1c4c(cn1C2CCCC2)CC5N(C)CC(C)CC5(c4(c3)),Training,1,1,122,0.7387333275416295,8.17,96.08700000000006,1.672189398662396,737.6246809345752,308.469,4.7363000000000035
1060,1062,129-15-7,O=C2c3ccccc3(C(=O)c1c2(ccc(c1[N+](=O)[O-])C)),Training,1,1,98,0.5013315018102388,77.28,71.14040000000001,2.39631881057486,792.4556772603132,267.23999999999995,2.6786200000000013
1061,1063,129176-04-1,O1C(CBr)C1Cl,Training,1,1,36,0.4284959677573261,12.53,28.307999999999993,2.093910515440877,56.75488750216347,171.421,1.345
1062,1064,129401-88-3,O=C(C=C)N2CCN(c1ccccc1)CC2,Training,0,0,84,0.6997622069687346,23.550000000000004,65.43200000000003,1.9535262161839506,366.77880083495194,216.28400000000002,1.5211999999999999
1063,1065,129-43-1,O=C1c3ccccc3(C(=O)c2c(O)cccc12),Training,1,1,82,0.6362663133133345,54.370000000000005,61.41380000000002,2.3740939300606247,656.2669402785393,224.21499999999997,2.1675999999999993
1064,1066,129-44-2,O=C1c3cccc(N)c3(C(=O)c2cccc(N)c12),Training,1,1,88,0.5826021477539957,86.18,68.5738,2.3954686409277963,643.4353339687134,238.24599999999998,1.6263999999999998
1065,1067,129665-16-3,[O-][n+]4c5ccccc5(c1ccc2cccc3ccc4(c1c23)),Training,1,1,98,0.17737560779437653,26.939999999999998,86.61200000000004,2.2577078741048795,1128.2781068635381,269.30300000000005,4.370600000000002
1066,1068,129-73-7,c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,Training,0,1,128,0.6075387118035775,6.48,108.92500000000005,2.036714152805076,736.2611633458829,330.475,4.998800000000005
1067,1069,129-79-3,O=C3c1cc(ccc1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-],Training,1,1,114,0.532561979950938,146.49,75.2737,2.344536319023847,935.4056578215543,315.19700000000006,2.622600000000002
1068,1070,129812-24-4,O=C2Oc1cc3OC4(OOC4(c3(cc1C(=C2)C))(C))(C),Training,1,1,98,0.5373910089376743,57.900000000000006,65.77600000000002,2.06386660849842,777.2353650581198,260.24499999999995,2.3870200000000006
1069,1071,129812-26-6,O=C3Oc2ccc1OC4(OOC4(c1c2C(=C3)C)(C))(C),Training,1,1,98,0.5373910089376743,57.900000000000006,65.77600000000002,2.1553751970827375,777.2353650581198,260.24499999999995,2.3870200000000006
1070,1072,129812-29-9,O1OC2(c4c(OC12(C))ccc3ccccc34)(C),Training,0,1,86,0.6482386464329866,27.69,62.50300000000003,2.1085691806871094,636.3999689602875,228.24699999999999,3.1254000000000017
1071,1073,129812-30-2,n3cccc4ccc1c(OC2(OOC12(C))(C))c34,Training,0,1,86,0.6507097426518721,40.58,60.29800000000003,2.072941233903075,641.5972215332599,229.23499999999996,2.5204000000000004
1072,1074,129833-00-7,O=C2Oc1c3OC4(OOC4(c3(ccc1C(=C2)C))(C))(C),Training,1,1,98,0.5373910089376744,57.900000000000006,65.77600000000002,2.113446419522451,777.2353650581198,260.245,2.3870200000000006
1073,1075,129833-02-9,O=C2c3ccccc3(C=CC12(OC1(C(=O)C)(C))),Training,0,0,86,0.6906391342418033,46.67,62.70850000000003,2.1142311325544925,572.5849838410452,228.24699999999996,2.0128
1074,1076,129833-03-0,O=C3C=Cc1ccccc1C23(OC2(C(=O)C)(C)),Training,0,0,86,0.6890675808183143,46.67,62.33200000000003,2.2299503327374843,572.5849838410452,228.24699999999996,1.8557
1075,1077,129927-33-9,O=C(OC(C#CCN(CC)CC)(C)C)C(O)(c1ccccc1)C2CCCCC2,Training,0,0,154,0.56652884860089,49.769999999999996,112.64880000000008,2.213983290871663,678.7969663314964,385.54800000000023,4.121500000000003
1076,1078,129927-37-3,O=C(OC(C#CCNCC)(C)C)C(O)(c1ccccc1)C2CCCCC2,Training,0,0,142,0.46543441766897,58.56,103.40450000000006,2.2389893432301102,638.3463606882913,357.4940000000002,3.3892000000000015
1077,1079,130005-62-8,Oc1ccc2[nH]c3c(cc(N)c(c3(c2(c1)))C)C,Training,1,1,86,0.5152305095149051,62.03999999999999,71.35590000000002,2.6274156668089383,740.8868760035249,226.27899999999997,3.225740000000001
1078,1080,130-01-8,O=C1OC3CCN2CC=C(COC(=O)C(O)(C)C(C)CC1(=CC))C23,Training,0,1,132,0.40712016822519426,76.07,87.06180000000003,1.9091153937877579,606.5303777006083,335.4000000000001,1.1927999999999994
1079,1081,130040-14-1,O=C(N(O)c1ccc(cc1)Sc2ccccc2)C,Training,1,1,92,0.6762535974818112,40.540000000000006,71.95350000000003,2.108917162710057,525.2500720764084,259.33000000000004,3.579900000000002
1080,1082,13007-92-6,[C-]#[O+],Training,0,1,10,0.26218825573102733,19.9,3.9295,3.0,6.754887502163469,28.009999999999998,-0.03751
1081,1083,13010-07-6,O=NN(C(=N)N[N+](=O)[O-])CCC,Training,1,1,68,0.20665135416411978,111.69,40.648800000000016,4.0205449666073685,193.13235378876152,175.14799999999997,0.0958699999999999
1082,1084,13010-08-7,O=NN(C(=N)N[N+](=O)[O-])CCCC,Training,1,1,74,0.2146607842046341,111.69,45.26580000000001,3.98817029086805,206.34653910483817,189.17499999999995,0.4859699999999998
1083,1085,13010-10-1,O=NN(C(=N)N[N+](=O)[O-])CCCCC,Training,1,1,80,0.16602767476191407,111.69,49.88280000000002,3.925695915917304,219.51251590650185,203.20199999999994,0.8760699999999999
1084,1086,13010-47-4,O=NN(C(=O)NC1CCCCC1)CCCl,Training,1,1,86,0.4599613459771248,61.77,58.62570000000003,2.341813687064413,219.4029963976061,233.69899999999993,2.2509000000000006
1085,1087,130-13-2,O=S(=O)(O)c2ccc(N)c1ccccc12,Training,0,0,78,0.5688803218109532,80.39,58.17500000000002,2.961958871524338,619.6001475530924,223.253,1.6687
1086,1088,13014-18-1,c1cc(c(cc1Cl)Cl)C(Cl)(Cl)Cl,Training,1,1,66,0.5892629493246923,0.0,55.69900000000001,3.1892115119016715,288.338476501266,264.366,4.820100000000001
1087,1089,13014-24-9,c1cc(c(cc1C(Cl)(Cl)Cl)Cl)Cl,Training,1,1,66,0.5892629493246924,0.0,55.69900000000001,3.138261335720988,288.338476501266,264.366,4.8201
1088,1090,130-15-4,O=C1C=CC(=O)c2ccccc12,Training,1,1,58,0.5745508411642769,34.14,44.243000000000016,2.6926206830292423,351.5799823181129,158.156,1.6218000000000001
1089,1091,13024-49-2,Nc1ccc(cc1)CCc2ccccc2,Training,1,1,76,0.7518221740803689,26.02,64.70440000000002,1.964224847715407,403.11365079834786,197.28100000000003,3.054000000000001
1090,1092,130-26-7,Oc2c1ncccc1c(cc2I)Cl,Training,0,0,66,0.7583081059543383,33.120000000000005,61.13480000000001,2.966872933924146,472.3665095200525,305.50199999999995,3.1984000000000004
1091,1093,13048-33-4,O=C(OCCCCCCOC(=O)C=C)C=C,Training,0,0,90,0.342622834939384,52.6,60.78000000000003,3.15307708526317,219.40331533468293,226.27199999999996,2.0052000000000003
1092,1094,130536-37-7,n1cccc2c1C=CC3OC23,Training,0,0,54,0.5173459339900319,25.42,40.88500000000002,2.2378938315462826,332.08954744253975,145.16099999999997,1.5483
1093,1095,130536-38-8,OC2C=Cc1ncccc1C2(O),Training,0,0,62,0.5853067841372052,53.35000000000001,44.23760000000002,2.515554619594146,322.0595034459553,163.176,0.5026999999999999
1094,1096,130536-40-2,OC2C=Cc1cccnc1C2(O),Training,0,0,62,0.5853067841372052,53.35000000000001,44.23760000000002,2.515554619594146,322.0595034459553,163.176,0.5026999999999999
1095,1097,130536-45-7,n1cccc2c1CCC3OC23,Training,0,0,56,0.519055597955803,25.42,40.17200000000001,2.1434653084546422,297.36913671997195,147.177,1.4677
1096,1098,130536-46-8,n1cccc2c1C3OC3(CC2),Training,0,0,56,0.5190555979558029,25.42,40.17200000000001,2.1434653084546422,297.36913671997195,147.17699999999996,1.4677
1097,1099,13060-14-5,O(c1cc(cc(OC)c1(OC))C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4)C,Training,0,0,174,0.6061481558353083,73.84000000000002,116.56200000000007,1.6387979238659036,831.5007764907035,446.4960000000002,3.8134000000000023
1098,1100,13071-79-9,O(CC)P(OCC)(=S)SCSC(C)(C)C,Training,0,0,92,0.5052290262688,18.46,77.33900000000004,4.018684248799225,205.89322139327916,288.44,4.506300000000004
1099,1101,130796-74-6,OCC5OC(n2cnc1c(ncnc12)NCC(O)COc3cccc4ccccc34)C(O)C5(O),Training,0,1,178,0.24651249389766075,155.01,122.27190000000002,1.2554623108034872,1277.9288340023013,467.4820000000002,0.44279999999999947
1100,1102,130-80-3,O=C(Oc1ccc(cc1)C(=C(c2ccc(OC(=O)CC)cc2)CC)CC)CC,Training,0,0,148,0.3177881072568975,52.6,112.13200000000006,2.309808485946195,758.4137995516293,380.48400000000015,6.048200000000005
1101,1103,13088-34-1,O=C1OC(C=C1)=C(Cl)Cl,Training,1,1,48,0.5106834564940519,26.3,33.964000000000006,2.831503833923838,201.0035345171666,164.975,1.7460999999999998
1102,1104,130933-91-4,OC4c2ccc1c6C=Cc5cccc(cc1c2C3OC3C4(O))c56,Training,1,1,112,0.3868531148910159,52.989999999999995,88.96260000000002,1.7859374966359487,1049.8606430505138,302.329,3.3246000000000024
1103,1105,130942-88-0,O=S(=O)(O)OCc3c1ccccc1c(c2ccccc23)C,Training,1,1,108,0.5926235127264717,63.60000000000001,82.52860000000005,2.3443577406198037,872.5632858742911,302.35100000000006,3.620820000000003
1104,1106,130965-73-0,O=S(=O)(O)OCc1ccc2ccc3cccc4ccc1c2c34,Training,1,1,110,0.460090677204328,63.60000000000001,86.48360000000005,2.0377288249089993,1084.0100516237553,312.34600000000006,3.903400000000002
1105,1107,13098-39-0,O=C(C(F)(F)F)C(F)(F)F,Training,0,0,60,0.5000308573930615,17.07,17.117,4.398990539719588,124.05236848565261,166.01999999999998,1.6801
1106,1108,13104-21-7,O=P(OC(=CBr)c1ccc(cc1Cl)Cl)(OC)OC,Training,0,0,100,0.529827237441119,44.760000000000005,76.07550000000003,3.0869938947634066,498.65108862749366,375.97000000000014,5.104200000000003
1107,1109,13107-39-6,O1CC1c2ccc(cc2)C,Training,1,1,52,0.5354720425966161,12.53,39.872000000000014,2.2754725699762357,220.9885115579334,134.17799999999997,2.06632
1108,1110,13109-99-4,O=C2N(c1ncc([N+](=O)[O-])s1)CCC2,Training,1,1,74,0.5455811334505264,76.34,50.35540000000002,2.239359176285779,389.28666821012797,213.21799999999996,1.1781
1109,1111,131-11-3,O=C(OC)c1ccccc1(C(=O)OC),Training,0,0,74,0.6648651607326014,52.60000000000001,49.12100000000002,3.153839931025287,321.89456038916694,194.18599999999995,1.2597999999999998
1110,1112,131119-01-2,O=C(O)c2c1ccccc1n(c2CC(=O)OCCCl)C,Training,1,0,106,0.6780702875063851,68.53,75.26130000000003,2.4600998472847655,662.4828102473567,295.7219999999999,2.2010000000000005
1111,1113,131119-02-3,O=C(OCCCl)c1c3c(nn[n+]1([O-]))c2ccccc2n3C,Training,1,1,108,0.3135675710679231,83.94999999999999,75.97750000000003,2.327725104029888,846.1603272597214,306.70900000000006,1.1504999999999999
1112,1114,131-12-4,O=C1Oc2c3ccoc3(c(OC)c(OC)c2(C=C1)),Training,0,0,92,0.6500843101672217,61.81,65.36000000000003,2.626995649459891,781.017111466773,246.21799999999996,2.5564
1113,1115,131-14-6,O=C1c3ccc(N)cc3(C(=O)c2ccc(N)cc12),Training,1,1,88,0.5826021477539957,86.18,68.5738,2.314758854452267,643.4353339687133,238.24599999999998,1.6264
1114,1116,13114-72-2,O=C(NC)N(c1ccccc1)c2ccccc2,Training,0,0,86,0.8377166953342596,32.34,69.47870000000003,2.4314397275890385,442.5901008873748,226.27900000000002,3.1641000000000012
1115,1117,131-17-9,O=C(OCC=C)c1ccccc1(C(=O)OCC=C),Training,0,0,94,0.5708799506503206,52.60000000000001,67.40100000000002,2.907709957142368,419.61672525206325,246.26199999999994,2.3722000000000003
1116,1118,131229-60-2,O=C(ON(OCCCC)C(=O)c1ccc(OC)cc1)C,Training,1,1,110,0.5912571072956787,65.07,71.78950000000005,2.75908628325545,443.3824143868275,281.308,2.3472
1117,1119,131229-61-3,O=C(ON(OCCCC)C(=O)c1ccc(cc1)C)C,Training,1,1,104,0.6063665578736995,55.839999999999996,69.97450000000003,2.7432920686821327,427.5770341177843,265.309,2.6470200000000013
1118,1120,131229-62-4,O=C(ON(OCCCC)C(=O)c1ccc(cc1)Cl)C,Training,1,1,104,0.6163255394157399,55.839999999999996,70.24750000000003,2.7432920686821327,432.7742866907566,285.72700000000003,2.9920000000000018
1119,1121,131229-63-5,O=C(ON(OCCCC)C(=O)c1ccc(cc1)Br)C,Training,1,1,104,0.614873626345248,55.839999999999996,72.93750000000003,2.7432920686821327,432.7742866907566,330.17800000000005,3.1011000000000015
1120,1122,131229-64-6,O=C(ON(OCCCC)C(=O)c1ccc(cc1)[N+](=O)[O-])C,Training,1,1,114,0.45326002916784514,98.97999999999999,71.89190000000002,2.820550975130386,513.8976994651861,296.27900000000005,2.2468000000000004
1121,1123,13132-28-0,O=[N+]([O-])C3=Cc2cccc1cccc3(c12),Training,1,1,72,0.5206872649937236,43.14,58.813400000000016,2.4498727114513374,608.7982708114702,197.19299999999998,2.928000000000001
1122,1124,13147-25-6,O=NN(CC)CCO,Training,1,1,48,0.4166984595955861,52.900000000000006,30.127799999999986,3.2078392351792973,67.05865002596163,118.136,-0.01799999999999996
1123,1125,131524-41-9,C#CCOCC[n+]1ccccc1(C=NO),Training,0,0,78,0.18914723053545698,45.7,55.66950000000002,2.559671707338352,369.0958253198426,205.23700000000002,0.43199999999999955
1124,1126,131-53-3,O=C(c1ccccc1(O))c2ccc(OC)cc2(O),Training,1,1,92,0.8130923616212106,66.76,66.19810000000003,2.4379753004221536,590.0979048590729,244.24599999999998,2.337400000000001
1125,1127,13154-57-9,O=C1C(=CC(OOC(C)(C)C)(C=C1C(C)(C)C)C)C(C)(C)C,Training,0,0,126,0.5305599968605096,35.53,90.41100000000006,3.3166880597521504,468.26906040867914,308.46200000000005,5.019500000000005
1126,1128,13164-04-0,O=C1Oc2cc3OC(Cc3(cc2(C=C1C(C=C)(C)C)))C(O)(C)C,Training,1,1,122,0.6971440568548795,59.67,90.12480000000004,2.125442128590448,836.7940397022579,314.38100000000003,3.331000000000002
1127,1129,13171-00-1,O=C(c1cc(cc2c1CCC2(C)C)C(C)(C)C)C,Training,0,0,98,0.6686858427701448,17.07,76.49350000000005,2.710745229436513,501.07675664304514,244.37799999999996,4.410500000000004
1128,1130,13171-21-6,O=C(C(=C(OP(=O)(OC)OC)C)Cl)N(CC)CC,Training,1,1,106,0.4107081327861798,65.07000000000001,69.19050000000003,5.01806028081648,359.2795397887988,299.69100000000003,2.7426000000000013
1129,1131,131-73-7,O=[N+]([O-])c2cc(c(Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c2)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,160,0.4576602059418498,270.86999999999995,96.0931,2.9268661651154635,1030.9356650363045,439.20900000000023,2.879400000000002
1130,1132,13177-25-8,Nc2ccc3cccc4c1ccccc1c2c34,Training,1,1,80,0.4413478987641275,26.02,72.79040000000002,2.326435797245274,756.5650785276885,217.271,4.069400000000002
1131,1133,13177-26-9,Nc2cc3cccc4c1ccccc1c(c2)c34,Training,1,1,80,0.4413478987641275,26.02,72.79040000000002,2.295537546023585,756.5650785276885,217.271,4.069400000000002
1132,1134,13177-27-0,Nc1cccc2c4cccc3cccc(c12)c34,Training,1,1,80,0.4413478987641275,26.02,72.79040000000002,2.306938940056878,751.3150785276883,217.271,4.069400000000002
1133,1135,13177-28-1,O=[N+]([O-])c4ccc2cccc3c1ccccc1c4(c23),Training,1,1,90,0.36942414737519014,43.14,75.03240000000002,2.2794628853117755,852.4919023615512,247.253,4.395400000000002
1134,1136,13177-29-2,O=[N+]([O-])c2cc3cccc4c1ccccc1c(c2)c34,Training,1,1,90,0.36942414737519014,43.14,75.03240000000002,2.214844090013318,852.4919023615512,247.253,4.395400000000002
1135,1137,13177-31-6,O=[N+]([O-])c4cccc3c2cccc1cccc(c12)c34,Training,1,1,90,0.36942414737519014,43.14,75.03240000000004,2.2397047631191462,847.2419023615513,247.253,4.395400000000002
1136,1138,13177-32-7,O=[N+]([O-])c1ccc2c4cccc3cccc(c2(c1))c34,Training,1,1,90,0.36942414737519014,43.14,75.03240000000002,2.1434118583571613,847.2419023615512,247.253,4.395400000000001
1137,1139,131862-15-2,O=C(NCCN(C)C)c3cccc2c3(ncc1ccccc12),Training,1,1,112,0.7522609255785978,45.230000000000004,90.13620000000004,1.9990564811775586,826.794748692241,293.37000000000006,2.679400000000001
1138,1140,131862-17-4,O=C(NCCN(C)C)c2cc1ccccc1c3cccnc23,Training,1,1,112,0.7522609255785978,45.230000000000004,90.13620000000006,2.053930135517587,826.7947486922409,293.37000000000006,2.679400000000001
1139,1141,131862-18-5,O=C(NCCN(C)C)c1nc3c(cc1)ccc2cccnc23,Training,1,1,112,0.7484696072543549,58.120000000000005,87.93120000000005,1.943598609214132,829.1214179191104,294.35800000000006,2.0744
1140,1142,131862-19-6,O=C(NCCN(C)C)c2cccc1nc(oc12)c3ccccc3,Training,0,1,118,0.7871387364672704,58.370000000000005,90.33220000000003,1.8946900287850776,809.5045791388817,309.369,2.786200000000001
1141,1143,131862-20-9,O=C(NCCN(C)C)c2cccc1oc(nc12)c3ccccc3,Training,0,1,118,0.7871387364672704,58.370000000000005,90.33220000000003,1.8946900287850776,809.5045791388817,309.369,2.786200000000001
1142,1144,131862-21-0,O=C(NCCN(C)C)c1cccn2cc(nc12)c3ccccc3,Training,1,1,118,0.7865999415944925,49.64,91.51520000000004,1.8946900287850776,808.2594666410452,308.38500000000005,2.292700000000001
1143,1145,131862-22-1,O=C(NCCN(C)C)c2cccc1cc(oc12)c3ccccc3,Training,1,0,118,0.7855995299167868,45.480000000000004,92.53720000000003,1.8946900287850776,806.6074939115787,308.38100000000003,3.391200000000002
1144,1146,131-91-9,O=Nc2c(O)ccc1ccccc12,Training,0,1,64,0.6737132753463418,49.66,51.06780000000003,2.9117844920054856,465.4314410863231,173.17099999999996,2.9433000000000016
1145,1147,131-92-0,O=C(Nc7cccc8C(=O)c3c(ccc2c4cc(NC(=O)c1ccccc1)c5C(=O)c6ccccc6(C(=O)c5(c4([nH]c23))))C(=O)c78)c9ccccc9,Training,0,1,242,0.17756139177658672,142.26999999999998,202.07109999999975,1.3463121358514456,3199.457301800504,665.6610000000002,6.7549000000000055
1146,1148,13195-64-7,O=C(OC(C)C)CC(=O)OC(C)C,Training,0,0,76,0.4923034851821036,52.60000000000001,47.07300000000003,3.722863587825631,164.05372307956134,188.22299999999998,1.2796999999999998
1147,1149,132059-51-9,O=C1OC(O)C(=C1Cl)C(Cl)Br,Training,1,1,62,0.5720884885099857,46.53,43.545800000000014,2.9670766230798877,225.7674198630255,261.88599999999997,1.3143
1148,1150,132059-52-0,O=C1OC(O)C(=C1Cl)C(Br)Br,Training,1,1,62,0.5893652988132857,46.53,46.61980000000001,2.9670766230798877,225.7674198630255,306.337,1.4704000000000002
1149,1151,132059-53-1,O=C1OC(O)C(=C1Br)C(Br)Br,Training,1,1,62,0.5773247918679754,46.53,49.69380000000001,2.9670766230798877,223.01253236086205,350.788,1.6265
1150,1152,132172-56-6,O1C=CC=Cc3c1c2ccccc2c4cc5ccccc5(cc34),Training,1,1,108,0.28253143268652714,9.23,97.76200000000003,2.0756353164744192,1132.9104319629298,294.35300000000007,6.065500000000004
1151,1153,132172-57-7,OC4C=Cc3c1ccccc1c2cc5ccccc5(cc2c3C4(O)),Training,1,1,116,0.3687876113423682,40.46,98.96060000000004,2.0693344172133066,1140.9076069909265,312.36800000000005,4.567300000000004
1152,1154,132172-58-8,OC3C=Cc2c4cc5ccccc5(cc4(c1ccccc1c2C3(O))),Training,1,1,116,0.3687876113423682,40.46,98.96060000000003,2.0599679352304126,1140.9076069909265,312.36800000000005,4.567300000000004
1153,1155,1321-74-0,C=Cc1ccccc1(C=C),Training,0,0,50,0.5769827958270134,0.0,46.624000000000024,3.1971603955332917,218.97015243201014,130.18999999999997,2.9726000000000017
1154,1156,132297-89-3,n1c5ccc(OC)cc5(cc2c1c4cccc3cccc2c34),Training,1,0,104,0.42954155894978735,22.12,90.23100000000002,1.9212802930340376,1060.629303453225,283.33000000000004,5.044000000000003
1155,1157,13256-06-9,O=NN(CCCCC)CCCCC,Training,1,1,78,0.31407943541709066,32.67,56.41800000000005,3.3370759509002665,107.49237320457347,186.29899999999995,3.350200000000002
1156,1158,13256-32-1,O=NN(C(=O)NC)C,Training,1,1,46,0.3859698014087872,61.77,28.013699999999993,3.6226406823849624,102.70165766734146,117.10799999999999,-0.06099999999999994
1157,1159,132-64-9,o2c1ccccc1c3ccccc23,Training,0,1,62,0.49963491535856996,13.14,53.72000000000003,2.642438259907001,512.8841359099093,168.195,3.586000000000002
1158,1160,132663-51-5,O=C(OCc1ccccc1[N+](=O)[O-])CC,Training,0,0,80,0.43196932627680157,69.44,53.18340000000003,2.7581067853951575,375.4400671803062,209.20099999999994,2.048
1159,1161,132742-01-9,O=[N+]([O-])c3ccc1ccc5c2c(ccc3(c12))cc4C=CCCc45,Training,1,1,110,0.266245608034635,43.14,94.15540000000006,2.0680931302234318,1141.0427767523363,299.32900000000006,5.4516000000000036
1160,1162,132742-02-0,O=[N+]([O-])c5c1ccc2cccc3ccc(c1c23)c4c5(C=CCC4),Training,1,1,110,0.266245608034635,43.14,94.15540000000004,2.1560961583977614,1125.2927767523363,299.32900000000006,5.451600000000003
1161,1163,132742-03-1,O=[N+]([O-])c5ccc2ccc3cc1c(C=CCC1)c4ccc5(c2c34),Training,1,1,110,0.266245608034635,43.14,94.15540000000003,2.073491771308577,1141.042776752336,299.329,5.451600000000003
1162,1164,132742-04-2,O=[N+]([O-])c4ccc1ccc3c5C=CCCc5(cc2ccc4(c1c23)),Training,1,1,110,0.266245608034635,43.14,94.15540000000003,2.0723346158230593,1141.042776752336,299.329,5.4516000000000036
1163,1165,132742-05-3,O=[N+]([O-])c2c3ccc5cccc4ccc(c1C=CCCc12)c3c45,Training,0,1,110,0.266245608034635,43.14,94.15540000000004,2.158070534991862,1125.2927767523363,299.32900000000006,5.451600000000003
1164,1166,132769-75-6,OC5c3ccc2ccc1c6ccccc6(ccc1c2c3C4OC4C5(O)),Training,1,1,122,0.37892924066441147,52.989999999999995,97.54060000000003,1.7978110070360744,1180.1605517949208,328.3670000000001,3.9940000000000038
1165,1167,132832-27-0,OC5c3ccc2c6ccccc6(c1ccccc1c2c3C4OC4C5(O)),Training,1,1,122,0.37892924066441147,52.989999999999995,97.54060000000003,1.884289800619276,1144.9105517949208,328.3670000000001,3.9940000000000038
1166,1168,13284-42-9,N#CC=CCC,Training,0,0,32,0.43838040297289493,23.79,25.04399999999999,3.0160614900204057,76.42945954287094,81.11800000000001,1.47618
1167,1169,132-86-5,Oc1cc(O)c2ccccc2(c1),Training,1,1,60,0.6201010705740534,40.46,47.27760000000003,2.8920650451735157,421.10813525322834,160.17199999999997,2.2509999999999994
1168,1170,132898-07-8,n1c(N)n(c2c1c3nc(c(nc3(cc2C))C)C)C,Training,1,1,92,0.6534106863674991,69.62,72.43340000000002,2.600521763366164,785.2622239646096,241.29799999999997,2.0239599999999998
1169,1171,132929-89-6,O=[N+]([O-])c5ccc2ccc3cc1C=CCCc1c4ccc5(c2c34),Training,1,1,110,0.266245608034635,43.14,94.15540000000003,2.0691132654307314,1141.042776752336,299.329,5.451600000000003
1170,1172,132934-48-6,O=[N+]([O-])c4cccc3c4(ncc2cnc1ccccc1c23),Training,1,1,100,0.30042961083919734,68.92,81.20440000000004,2.302736260053639,1027.690371598062,275.26700000000005,3.844400000000001
1171,1173,13301-61-6,N#CCCN(c2ccc(N=Nc1c(cc(cc1Cl)[N+](=O)[O-])Cl)cc2)CC,Training,1,1,134,0.3251872843151439,94.89,101.85140000000003,2.1875177919216213,839.4423356386459,392.24600000000004,6.056980000000003
1172,1174,13306-69-9,O(c1ccc(N)c(c1)C)P(OC)(OC)=S,Training,1,1,84,0.6539729251912091,53.71000000000001,64.52240000000002,2.8976369597653293,388.94388858544266,247.256,2.47332
1173,1175,133-07-3,O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl),Training,1,1,84,0.4533663728200827,37.38,64.82300000000001,2.3567193008884684,437.06705661543685,296.562,3.2585000000000006
1174,1176,133-18-6,O=C(OCCc1ccccc1)c2ccccc2(N),Training,0,0,92,0.6610301369810663,52.32,71.28290000000003,1.8788102729908105,523.0266276810372,241.29,2.6683000000000003
1175,1177,133-32-4,O=C(O)CCCc2c[nH]c1ccccc12,Training,0,0,78,0.8019371220308088,53.089999999999996,58.872500000000024,2.1105774136828446,473.1817844230892,203.241,2.5752000000000006
1176,1178,133331-34-7,O=S5(=O)(CCS(=O)(=O)C35(CC1C4CCC(C(C)CCCC(C)C)C4(C)(CCC1C2(C)(CCC(CC23)Br)))),Training,1,0,208,0.3160715925355111,68.28,151.47259999999974,1.521600539692977,1034.8323103366336,605.7450000000005,7.020600000000009
1177,1179,133-37-9,O=C(O)C(O)C(O)C(=O)O,Training,0,0,58,0.3652291848585975,115.06000000000002,27.285199999999996,4.069511908932012,133.82680599646994,150.08599999999998,-2.1226
1178,1180,13345-21-6,Oc1ccc2ccc4c5ccccc5(cc3ccc1c2c34),Training,1,1,98,0.29257925528338974,20.23,89.31680000000004,2.2144030670666157,1138.300167721219,268.31500000000005,5.442800000000003
1179,1181,13345-23-8,Oc2ccc3ccc4cc1ccccc1c5ccc2c3c45,Training,1,1,98,0.29257925528338974,20.23,89.31680000000004,2.2149901622360453,1138.300167721219,268.31500000000005,5.442800000000003
1180,1182,13345-62-5,c1ccc2c(c1)ccc4c2c(c3ccccc3c4CCl)C,Training,1,1,102,0.22254115734111454,0.0,93.25400000000005,2.365308952713891,982.9549960983214,290.79299999999995,6.193420000000004
1181,1183,133-49-3,c1(c(c(c(c(c1Cl)Cl)S)Cl)Cl)Cl,Training,0,0,66,0.3752157921208605,0.0,58.744000000000014,3.6035674514745475,230.20322477240757,282.406,5.242299999999999
1182,1184,133502-50-8,N=C1C=CC(C=C1)=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,Training,0,0,132,0.8668781101117763,30.330000000000005,113.56670000000003,2.1096580842736588,808.5551038113279,343.47400000000005,4.766270000000004
1183,1185,133550-91-1,OCc2ccc3cccc4c1ccccc1c2c34,Training,0,0,86,0.5260129714795542,20.23,74.30080000000002,2.272656602428363,771.6621453127873,232.28199999999998,3.9795000000000025
1184,1186,133561-39-4,O=[N+]([O-])c1ccc(c(N)c1)c2ccc(N)cc2[N+](=O)[O-],Training,1,1,102,0.4999059360603501,138.32,74.0116,2.626998576512936,714.5986647406517,274.23600000000005,2.3343999999999996
1185,1187,133591-33-0,O=[N+]([O-])c3cc(c2[nH]c1ccccc1c2c3C)C,Training,1,1,90,0.5184882756136585,58.93,71.93310000000002,2.581477399408803,787.1843868704011,240.262,3.846140000000002
1186,1188,133591-35-2,O=[N+]([O-])c1ccc2[nH]c3c(cc(c(c3(c2(c1)))C)[N+](=O)[O-])C,Training,1,1,106,0.571606667808607,102.07,78.58750000000002,2.5104917087496363,926.9999388588645,285.259,3.7543400000000027
1187,1189,133591-38-5,O=[N+]([O-])c1ccc2[nH]c3c(ccc(c3(c2(c1)))C)C,Training,1,1,90,0.5184882756136585,58.93,71.93310000000002,2.506622704886332,787.184386870401,240.26199999999997,3.846140000000002
1188,1190,13360-61-7,C=CCCCCCCCCCCCCC,Training,0,0,90,0.27884590120686276,0.0,71.27500000000006,2.8335663014530574,115.20671786825557,210.40499999999994,5.873500000000005
1189,1191,13360-63-9,N(CC)CCCC,Training,0,0,44,0.5276462374247944,12.03,33.45169999999999,2.447472887876344,23.360990398949916,101.193,1.396
1190,1192,13365-37-2,n2c1ccccc1c(NCCCN(C)C)c3ccccc23,Training,1,1,108,0.5692547491260448,28.160000000000004,90.90970000000006,1.9931147403242573,695.62759147375,279.387,3.7516000000000025
1191,1193,133740-20-2,O=C1OC(=Cc2c(OC)c3cc(OC)cc(O)c3(c(O)c12))C,Training,1,1,114,0.7074436684115241,89.13000000000001,81.16060000000003,2.672122727127154,954.6408354050405,302.28200000000004,2.6830200000000017
1192,1194,133762-78-4,[N-]=[N+]=NCC(O)Cn2ncc1c(ncnc12)N,Training,1,1,88,0.43772827433928296,138.61,59.75520000000001,2.245425062685412,571.9089083137105,234.22299999999998,0.0797
1193,1195,133762-79-5,[N-]=[N+]=NCC(O)Cn2cnc1c(nc(nc12)N)N,Training,1,1,94,0.3805929192497559,164.63000000000002,64.16760000000001,2.312817782626547,614.3003153243111,249.23799999999997,-0.33810000000000023
1194,1196,133762-80-8,[N-]=[N+]=NCC(O)CN1C=C(C(=O)NC1(=O))C,Training,1,1,86,0.40796465768548285,123.85,56.07950000000001,2.8917961182720573,525.2106994549121,225.20799999999997,-0.4837800000000001
1195,1197,133762-81-9,[N-]=[N+]=NCC(O)Cn2cnc1c2(nc(nc1Cl)N),Training,1,1,94,0.3641224532803496,138.61,64.76520000000001,2.312817782626547,618.8296403372918,268.668,0.7330999999999999
1196,1198,133762-82-0,[N-]=[N+]=NCC(O)CN1C=CC(=NC1(=O))OC,Training,1,1,86,0.42859736881431526,113.11000000000003,55.068800000000024,2.738005859431106,451.2321588913963,225.20799999999997,-0.07690000000000019
1197,1199,133762-83-1,[N-]=[N+]=NCC(O)Cn2cnc1c2(ncnc1Cl),Training,1,1,88,0.38098277375366846,112.59000000000002,60.352800000000016,2.245425062685412,576.2574238593073,253.653,1.1508999999999998
1198,1200,133762-84-2,[N-]=[N+]=NCC(O)CN1C=C(C(=NC1(=O))OC)C,Training,1,1,92,0.44973812198012736,113.11000000000003,59.805800000000026,2.882723353450062,491.8949598577534,239.23499999999996,0.23152000000000017
1199,1201,133762-85-3,[N-]=[N+]=NCC(O)Cn2cnc1c2(ncnc1SC),Training,1,1,94,0.2869328181305251,112.59000000000002,67.12380000000002,2.2646783916758957,591.6137180680576,265.302,1.2193999999999998
1200,1202,133762-86-4,[N-]=[N+]=NCC(O)CN1C=CC(=NC1(=O))N,Training,1,1,80,0.3935633252176279,129.90000000000003,52.92920000000001,2.7200226554542377,435.3517047422334,210.19699999999997,-0.5033000000000001
1201,1203,13379-35-6,O=C1c3cc(OC)ccc3(Oc2cc(OC)cc(O)c12),Training,1,1,102,0.7262165151453279,68.9,74.75880000000002,2.4699748485532926,863.3818970935897,272.256,2.669000000000001
1202,1204,133830-97-4,Oc1ccc(cc1)C3=C(c2cc(O)ccc2C3CC)C,Training,0,0,102,0.837643372989383,40.46,81.73360000000004,2.1713133801992046,681.0644522255075,266.34,4.535700000000003
1203,1205,133831-60-4,O=[N+]([O-])c1ccccc1SSC(=C(Cl)Cl)Cl,Training,1,1,86,0.43599557455367516,43.14,71.12940000000002,2.8206061891499528,435.0465289172486,316.61799999999994,5.178100000000001
1204,1206,133831-61-5,O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl,Training,1,1,86,0.4500045430945613,43.14,66.38440000000001,2.8206061891499528,437.8014164194121,300.1629999999999,4.9088
1205,1207,133831-62-6,O=[N+]([O-])c1ccccc1SSC(=C(C(F)(F)F)Cl)Cl,Training,1,1,104,0.4059922116712243,43.14,71.3314,2.8658446026991586,522.4313390850302,350.16999999999996,5.5441
1206,1208,133-90-4,O=C(O)c1cc(cc(N)c1Cl)Cl,Training,1,0,64,0.6923332593166821,63.31999999999999,47.8337,3.3738590108748685,338.423415200434,206.028,2.2738
1207,1209,13394-86-0,Nc1ccc(cc1C)c2ccccc2C,Training,1,1,76,0.694974605878639,26.02,65.76440000000002,2.5510019801121246,486.44741565536316,197.281,3.552640000000002
1208,1210,13395-02-3,O=C2Nc3cc1c(OC)cccc1c4c5OCOc5(cc2c34),Training,1,1,108,0.6994067870521689,56.790000000000006,82.08220000000003,2.0818322617347804,993.2678163618921,293.278,3.296000000000001
1209,1211,133960-21-1,O=C(OC)c3oc(NOC(=O)C)c(c1ccccc1)c3(c2ccccc2),Training,0,0,132,0.5456639025129004,77.77000000000001,96.30820000000001,2.2700366715695406,916.1344164279675,351.35800000000006,4.290200000000003
1210,1212,133960-22-2,O=C(OC)c3oc(c(c1ccccc1)c3(c2ccccc2))N(O)C(=O)C,Training,0,0,132,0.43397183918772303,79.97999999999999,95.86600000000004,2.3856263652552663,931.595211571006,351.3580000000001,4.142300000000003
1211,1213,134-09-8,O=C(OC1CC(C)CCC1C(C)C)c2ccccc2(N),Training,0,0,110,0.6723443520304883,52.32,81.40090000000005,2.10059985690455,469.81273773139947,275.39200000000005,3.886400000000002
1212,1214,134109-01-6,OC3c4ccccc4(c2cc1ccccc1c(c2C3(O))Cl),Training,0,0,104,0.6512111763820185,40.46,84.31360000000002,2.1503314105097457,856.9612954585153,296.75300000000004,4.240600000000002
1213,1215,134109-02-7,OC3C=Cc2cc1c4ccccc4(ccc1c(c2C3(O))Cl),Training,0,1,104,0.6140361009796148,40.46,86.46460000000003,2.158140301545759,898.4934064082672,296.75300000000004,4.067500000000003
1214,1216,134109-03-8,OC3C=Cc2c4cc1ccccc1c(c4(ccc2C3(O)))Cl,Training,1,0,104,0.6140361009796148,40.46,86.46460000000002,2.1485535643340357,898.4934064082672,296.75300000000004,4.067500000000003
1215,1217,134170-56-2,O=C(OC)c2oc(c(c1ccccc1)c2c3ccccc3)N(OC(=O)C)C(=O)C,Training,0,0,148,0.48699476793266194,86.04999999999998,105.84550000000004,2.391234270208644,1039.9242664405567,393.3950000000002,4.231200000000004
1216,1218,13417-43-1,C(=C(C)CCl)C,Training,1,1,36,0.35347387191916835,0.0,30.150999999999986,3.2188150560434132,54.95878455585175,104.57999999999998,2.1914
1217,1219,134-20-3,O=C(OC)c1ccccc1(N),Training,0,0,58,0.4818862664217506,52.32,42.19390000000001,3.0326621558006566,270.54949758389114,151.16499999999996,1.0554
1218,1220,134-29-2,O(c1ccccc1(N))C,Training,1,1,48,0.5706913849970715,35.25,37.4064,3.0065240073265844,197.86256853719752,123.155,1.2774
1219,1221,134308-13-7,O=C(c1ccc(cc1)C)c2cc(O)c(O)c(c2)[N+](=O)[O-],Training,0,1,102,0.38710486030618185,100.67,71.0375,2.4986509580630023,691.4556053660622,273.244,2.545420000000002
1220,1222,134-32-7,Nc1cccc2ccccc12,Training,1,1,54,0.5629544406745023,26.02,48.36040000000001,2.9131611636048604,374.03449039867843,143.189,2.4220000000000006
1221,1223,13436-58-3,O=[N+]([O-])c2cccc1cn(nc12)C,Training,1,1,66,0.4892445861739232,60.96,47.368400000000015,2.8191970893131817,475.1939168291226,177.16299999999995,1.4814999999999998
1222,1224,134514-27-5,O=[N+]([O-])c1cc(N)c(F)cc1(N),Training,1,1,64,0.372411956687844,95.17999999999999,41.8792,3.3258841466405995,339.81023714834686,171.131,0.8983000000000001
1223,1225,134523-00-5,O=C(O)CC(O)CC(O)CCn4c(c1ccc(F)cc1)c(c2ccccc2)c(C(=O)Nc3ccccc3)c4C(C)C,Training,0,0,214,0.162760439349283,111.78999999999999,157.2465999999997,1.891136858699184,1467.261472278087,558.6500000000001,6.3136000000000045
1224,1226,134-62-3,O=C(c1cccc(c1)C)N(CC)CC,Training,0,0,76,0.7184022097170996,20.310000000000002,58.43050000000004,2.8805938648817375,315.8526973504348,191.27399999999994,2.4770200000000004
1225,1227,134-72-5,OC(c1ccccc1)C(NC)C,Training,0,0,66,0.7078187228911748,32.26,49.92350000000003,2.711040723233061,222.5400055614587,165.23599999999996,1.3279
1226,1228,134-81-6,O=C(c1ccccc1)C(=O)c2ccccc2,Training,0,0,78,0.5762605941819152,34.14,61.54500000000003,2.278573274768037,451.2732551825604,210.232,2.752200000000001
1227,1229,134874-62-7,O=[N+]([O-])c4cc(c3c5ccccc5(c2cccc1ccc4(c3(c12))))[N+](=O)[O-],Training,1,1,124,0.18196342363134224,86.28,100.96080000000005,2.2655492178352965,1391.290208613586,342.3100000000001,5.553600000000002
1228,1230,134959-55-0,O=C(OCc1ccccc1)c3cccc2cccnc23,Training,0,0,98,0.6777541709505978,39.19,77.30450000000003,1.8248139591204064,732.8258856494507,263.296,3.5918000000000028
1229,1231,134959-56-1,O=C(OCc1ccc(cc1)Cl)c3cccc2cccnc23,Training,0,0,104,0.6786124876958833,39.19,82.31450000000005,1.7938940593546924,778.9069169304881,297.74100000000004,4.245200000000003
1230,1232,134959-57-2,O=C(OCc1ccc(cc1Cl)Cl)c3cccc2cccnc23,Training,0,0,110,0.6406038434987933,39.19,87.32450000000003,1.8175261578799857,843.6865913161552,332.18600000000004,4.898600000000004
1231,1233,134959-60-7,O=C(O)c3cc(ccc3(N=Cc1cccc2cccnc12))C,Training,0,0,108,0.7416986120637038,62.55,87.13530000000006,2.055421700432287,879.8944809749554,290.32200000000006,3.992020000000003
1232,1234,134998-71-3,O=C(O)CCCCC(=O)OCC(CC)CCC(O)C,Training,0,0,112,0.44613489740729934,83.83,71.75860000000004,3.6531065108045273,262.56193848901216,274.35699999999997,2.3618000000000006
1233,1235,134998-72-4,O=C(O)CCCCC(=O)OCC(CC)CCC(=O)C,Training,0,0,110,0.46158018772565745,80.66999999999999,70.75880000000005,3.6802669241796053,298.211449108696,272.341,2.5700000000000003
1234,1236,134998-76-8,O=Nc1ccc2ccc4c3c(ccc1c23)cc5c4CCCC5,Training,1,1,106,0.31789928725307787,29.43,92.24300000000004,2.0698398513782443,1048.0661780455932,285.34600000000006,5.860700000000005
1235,1237,134998-77-9,O=[N+]([O-])c5cc3cccc4c1ccccc1c2cccc5(c2c34),Training,1,1,108,0.17366715134946126,43.14,94.30640000000005,2.255782841637275,1240.4324987418463,297.31300000000005,5.645400000000003
1236,1238,134998-78-0,O=C(Oc2c(OC(=O)C)c5c(ccc4c1ccccc1c3cccc2c3c45)[N+](=O)[O-])C,Training,1,1,152,0.09682087045234276,95.74000000000001,116.92440000000006,2.1810099376875827,1569.7045881378415,413.3850000000002,5.496000000000003
1237,1239,134998-79-1,O=[N+]([O-])c5cc1cccc3c1c2c5(cccc2c4c3CCCC4),Training,1,1,112,0.2692893128834907,43.14,93.44240000000005,2.1425220213957905,1097.3759786701924,301.34500000000014,5.371000000000004
1238,1240,135086-99-6,O=C(NN=Cc1ccccc1)c2[nH]c3ccccc3(c2(N)),Training,0,0,104,0.5078478805742385,83.27,84.21330000000003,1.782591602062152,805.5148575560493,278.31500000000005,2.514
1239,1241,135105-89-4,O1C=CC2c3c(OC)cc(OC)cc3(OC12),Training,1,1,84,0.7639571621185459,36.92,56.92800000000003,2.129306082986538,452.57713685934266,220.224,2.0498
1240,1242,135105-90-7,O(c4cc(OC)c2c(OC3OC1OC1C23)c4)C,Training,1,1,90,0.7234111129347341,49.45,56.449000000000034,1.84384093293523,486.0294867285685,236.223,1.261
1241,1243,13523-86-9,OC(COc1cccc2[nH]ccc12)CNC(C)C,Training,0,0,98,0.7315916457547718,57.28,72.93920000000004,1.9143095421480512,493.254577902345,248.326,1.9055999999999997
1242,1244,135294-98-3,c1ccc4c(c1)c2cccc3c2c4(ccc3CBr),Training,1,1,86,0.41338630040837765,0.0,81.00900000000003,2.2345018001350607,742.4121453127873,295.179,5.382100000000002
1243,1245,135294-99-4,OCc4cccc3c2cccc1cccc(c12)c34,Training,0,0,86,0.5260129714795542,20.23,74.30080000000002,2.2420196325358948,766.4121453127873,232.28199999999998,3.9795000000000025
1244,1246,135295-00-0,OCc1ccc2c4cccc3cccc(c2(c1))c34,Training,1,0,86,0.5260129714795542,20.23,74.30080000000002,2.1687428088046565,766.4121453127873,232.28199999999998,3.9795000000000016
1245,1247,135325-62-1,c1ccc2c(c1)c4cccc3ccc(c2c34)CBr,Training,1,1,86,0.41338630040837765,0.0,81.00900000000003,2.2726566024283628,771.6621453127873,295.179,5.382100000000002
1246,1248,135-49-9,n1c3cc(N)c(cc3(cc2cc(c(N)cc12)C))C,Training,1,1,90,0.4659624892789388,64.92999999999999,77.54780000000002,2.4309822627872317,646.6298966071573,237.30599999999998,3.169240000000001
1247,1249,135-51-3,O=S(=O)(O)c1ccc2cc(O)c(cc2(c1))S(=O)(=O)O,Training,0,0,102,0.7066598306440867,128.97,65.24200000000002,2.832990251928953,866.1314648335255,304.30100000000004,1.0388000000000002
1248,1250,13551-87-6,O=[N+]([O-])c1nccn1CC(O)COC,Training,1,1,78,0.5258044389151287,90.42,46.76420000000003,2.6606864596644657,311.63848126407265,201.182,-0.20140000000000025
1249,1251,135577-57-0,[N-]=[N+]=Nc2nc1ncc(cc1n2C)c3ccccc3,Training,1,1,92,0.39552103406589384,79.47,72.75100000000002,2.2074514996043724,783.5035862472806,250.26500000000001,3.5771000000000015
1250,1252,135626-95-8,O=C1OC34(CCCC1(C)C4(CCC2CC(C=C)(C)CC(O)C23(C))),Training,0,0,128,0.5898491975573227,46.53,88.64680000000006,1.817761859537977,571.234094566873,318.45700000000005,3.851700000000003
1251,1253,135673-14-2,O=Nc2ccc(Oc1ccc(cc1)NC(=O)C)cc2,Training,1,1,96,0.8449216824488154,67.75999999999999,72.71670000000003,2.054348077652563,576.6450014443017,256.26099999999997,3.835200000000002
1252,1254,135-68-2,Nc1ccc(cc1)c2ccc(cc2)Cl,Training,1,1,70,0.7047337891406046,26.02,61.30040000000002,2.396509039726096,373.5796467381504,203.672,3.5892000000000017
1253,1255,135-73-9,O=C(c1ccc(cc1)c2ccccc2)CBr,Training,1,0,80,0.6123591372461117,17.07,70.00250000000003,2.298282787786087,473.84834508395556,275.145,3.9312000000000014
1254,1256,135-88-6,c1ccc(cc1)Nc2ccc3ccccc3(c2),Training,0,0,82,0.6646509169781277,12.03,73.67270000000003,1.961246717577175,629.1061251510306,219.287,4.583400000000002
1255,1257,13593-03-8,n1cc(nc2ccccc12)OP(OCC)(OCC)=S,Training,0,0,102,0.7626518845640481,53.47000000000001,77.70300000000005,2.258211706768993,598.2991189533659,298.3039999999999,3.3061000000000016
1256,1258,13603-07-1,O=NN1CCCC(C)C1,Training,1,1,52,0.4998709700388202,32.67,35.766,2.310570132500946,105.2309826803223,128.17499999999998,1.3997
1257,1259,13608-87-2,O=C(c1ccc(c(c1Cl)Cl)Cl)C,Training,1,0,64,0.5219835155704365,17.07,51.476500000000016,3.3612251104663047,333.3200121526738,223.486,3.849400000000001
1258,1260,136112-70-4,O=[N+]([O-])c1ccc(cc1)c2nc(N)c3ncn(c3(n2))c4ccc(cc4)[N+](=O)[O-],Training,1,1,138,0.42002968895321363,155.9,99.8172,1.81811963623016,1216.978561765904,377.3200000000001,2.881100000000001
1259,1261,136112-71-5,O=[N+]([O-])c1ccc(cc1)c3nc2c(ncnc2n3c4ccc(cc4)[N+](=O)[O-])N,Training,1,1,138,0.42002968895321363,155.90000000000003,99.8172,1.9520140562379265,1216.978561765904,377.3200000000001,2.881100000000001
1260,1262,136112-72-6,O=[N+]([O-])c1ccc(cc1)Nc4ncnc3c4(ncn3(c2ccc(cc2)[N+](=O)[O-])),Training,1,1,138,0.41184579577579894,141.91000000000003,99.69350000000001,1.6801741101545908,1186.5929442417214,377.3200000000001,3.3755000000000015
1261,1263,136112-73-7,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])n3cnc2c(ncnc23)N,Training,1,1,110,0.5583120389103328,155.9,74.3812,2.2833877137762904,919.9446155199563,301.22200000000004,1.2140999999999997
1262,1264,13615-38-8,O=[N+]([O-])c2cc(cc1ccccc12)C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.8657325704443615,505.61373284730047,187.19799999999998,3.056420000000001
1263,1265,136196-46-8,O=[N+]([O-])c1ccc(cc1)NN=C(N=Nc2ccc(cc2)I)c3ccccc3,Training,0,1,134,0.1281721078038187,92.25,113.3731,1.838501910985735,971.2465531588973,471.25800000000004,5.757000000000003
1264,1266,136-35-6,N(=Nc1ccccc1)Nc2ccccc2,Training,1,1,74,0.5893339610285244,36.75,61.02270000000003,1.968643821266043,423.13492426563516,197.241,3.7974000000000014
1265,1267,136379-59-4,O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CC(O)CCCCCCC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC,Training,0,0,284,0.043274922740881634,268.28,176.20319999999967,5.938604655984825,1034.3525720323046,705.8390000000002,3.5934000000000026
1266,1268,136587-13-8,O=NN(O)N(CCCN)CCCCNCCCN,Training,1,1,108,0.20316151127196796,120.21000000000001,70.44000000000003,3.5888891179031246,195.2067178682556,262.35799999999995,-0.35659999999999775
1267,1269,13674-87-8,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,Training,1,0,122,0.3328217157050315,44.760000000000005,86.54550000000003,4.947205147936471,242.81734999619414,430.90700000000004,4.682900000000004
1268,1270,13675-34-8,O=C(OCCCCCOC(=O)C(=C)C)C(=C)C,Training,0,0,96,0.37117860680365533,52.6,65.39700000000003,3.359569854387089,274.54132320940784,240.29899999999995,2.3953000000000007
1269,1271,13676-54-5,O=C1C=CC(=O)N1c2ccc(cc2)Cc3ccc(cc3)N4C(=O)C=CC4(=O),Training,0,1,132,0.7850414572288755,74.76,98.95600000000006,1.4653979067261391,897.6520651109073,358.3530000000001,2.1361999999999997
1270,1272,136-77-6,Oc1ccc(c(O)c1)CCCCCC,Training,0,0,78,0.7064082483225955,40.46,57.61760000000004,2.424494224033286,281.65026016439094,194.27399999999994,3.220600000000001
1271,1273,13684-63-4,O=C(Oc1cccc(c1)NC(=O)OC)Nc2cccc(c2)C,Training,1,1,114,0.9039154808102652,76.66,83.29540000000003,1.9910569204245536,685.3509531428246,300.314,3.7842200000000012
1272,1274,136861-00-2,O=[N+]([O-])c2cc(N)cc(c2(c1ccccc1))[N+](=O)[O-],Training,1,1,96,0.5169085847143471,112.30000000000001,69.59920000000001,2.8247111306532613,620.2741136328642,259.221,2.752200000000001
1273,1275,136861-01-3,O=[N+]([O-])c2cc(N)cc(N)c2(c1ccccc1),Training,1,1,86,0.4692910837938651,95.17999999999999,67.3572,2.722812105276341,567.4634663423765,229.239,2.4262000000000006
1274,1276,13687-09-7,N(C)P(N1CC1)(N2CC2)=S,Training,1,1,58,0.48483086369833817,18.049999999999997,46.490700000000025,2.107627462828576,171.33208472898127,177.213,0.06149999999999989
1275,1277,136911-37-0,N1=NCCN1C,Training,1,1,34,0.41543791565569727,27.96,22.35299999999999,2.3774886045778656,68.43856189774725,85.10999999999999,0.29900000000000004
1276,1278,136950-74-8,O=C(c1ccc2[nH]c3c(cc(c(c3(c2(c1)))C)[N+](=O)[O-])C)C,Training,1,1,106,0.43739237702123096,76.0,81.93760000000002,2.5104917087496363,922.302907767671,282.29900000000004,4.048740000000003
1277,1279,137-05-3,N#CC(=C)C(=O)OC,Training,1,0,42,0.27643348091516096,50.09,26.768999999999995,3.888030356583285,154.30183003209248,111.09999999999998,0.23917999999999995
1278,1280,13707-88-5,OC(COc1ccccc1CC=C)CNC(C)C,Training,0,0,100,0.6936807740895572,41.49,74.98350000000005,2.4441362532698547,363.26616352106794,249.35399999999996,2.1528
1279,1281,137-08-6,O=C(O)CCNC(=O)C(O)C(C)(C)CO,Training,0,0,88,0.4560957521485702,106.86000000000001,52.13610000000003,4.050539880408987,238.6572029354464,219.237,-1.0433000000000001
1280,1282,137-09-7,Oc1ccc(N)cc1(N),Training,1,1,48,0.26855419530554153,72.27,36.931599999999996,3.171678030440915,222.29788705001033,124.14300000000001,0.5566000000000002
1281,1283,137-17-7,Nc1cc(c(cc1C)C)C,Training,1,1,54,0.5420721160262785,26.02,45.06540000000002,3.2824629074535223,200.900333363576,135.20999999999998,2.1940600000000003
1282,1284,137-18-8,O=C1C=C(C(=O)C=C1C)C,Training,0,0,52,0.4659417707377386,34.14,37.528000000000006,3.0346436965730383,228.43115658409943,136.14999999999998,1.0308
1283,1285,137-26-8,C(N(C)C)(=S)SSC(N(C)C)=S,Training,1,0,70,0.46886077125428943,6.48,67.75200000000002,3.6934830872422997,158.38689879982147,240.44400000000002,2.0608
1284,1286,13743-07-2,O=NN(C(=O)N)CCO,Training,1,1,52,0.38301386813563276,95.99000000000001,29.170199999999998,3.67532946882013,114.87060032410331,133.10700000000003,-0.9592
1285,1287,137-89-3,O=C(OCC(CC)CCCC)c1cccc(c1)C(=O)OCC(CC)CCCC,Training,0,0,158,0.3433083562994692,52.60000000000001,113.61900000000009,2.5908220563354685,534.4728097510646,390.5640000000003,6.433000000000007
1286,1288,13810-83-8,O=C(O)c1c(C(=O)O)c(c(c(c1Br)Br)Br)Br,Training,0,0,86,0.4919577248120488,74.6,71.16060000000002,3.831879914593588,452.54705704391523,481.71599999999995,4.133
1287,1289,138154-39-9,O=C2c1cc(O)ccc1n4cnc3ccc(NCCN(CC)CC)c2c34,Training,1,1,134,0.5234011058259932,69.86999999999999,105.60250000000003,1.8705415744570377,1131.5366823953473,350.42200000000014,2.8980000000000015
1288,1290,138154-40-2,O=C2c1cc(O)ccc1n4c(nc3ccc(NCCN(CC)CC)c2c34)C,Training,1,1,140,0.5142906658797711,69.86999999999999,110.33950000000006,1.9176231627603166,1178.0079910527286,364.4490000000002,3.2064200000000014
1289,1291,138245-73-5,[N-]=[N+]=NCC(O)C(O)C(O)C(O)C(=O)O,Training,1,1,86,0.19401506724069253,166.98,45.67600000000002,4.348155886274944,265.59284654013777,221.16899999999998,-2.175100000000001
1290,1292,138245-74-6,[N-]=[N+]=NCC(O)C(O)C(O)C(O)CO,Training,1,1,82,0.18893070539545856,149.91,45.126000000000026,4.145140583960836,207.6436571479203,207.18599999999998,-2.2674
1291,1293,138331-98-3,[N-]=[N+]=NCC1OC(O)C(O)C(O)C1(O),Training,1,1,80,0.23659408394586956,138.91000000000003,42.91320000000002,2.644451756639141,243.6214754166154,205.17,-1.9034000000000006
1292,1294,13838-16-9,FC(F)OC(F)(F)C(F)Cl,Training,0,0,62,0.48329409286155045,9.23,22.784999999999997,3.8655589302387363,105.06618564394175,184.491,2.3528000000000002
1293,1295,138-42-1,O=[N+]([O-])c1ccc(cc1)S(=O)(=O)O,Training,0,0,70,0.4359959731213461,97.51,42.911000000000016,3.15526874357476,420.84276272939394,203.17499999999995,0.8414999999999999
1294,1296,13849-08-6,O=C1Oc2cc3OC(Cc3(cc2(C=C1)))C(O)(C)C,Training,1,1,94,0.7802173990933166,59.67,66.90180000000002,2.090732718388322,663.5288188719239,246.26199999999997,1.8673999999999997
1295,1297,138542-40-2,O=[N+]([O-])c2cc3ccc4cc1ccccc1c5ccc(c2)c3c45,Training,1,1,108,0.17366715134946126,43.14,94.30640000000005,2.0885235899854986,1221.682498741846,297.31300000000005,5.645400000000003
1296,1298,13855-74-8,O=C(NCO)c1ccc(cc1)Cl,Training,0,0,64,0.6763363921302618,49.33,46.00400000000002,2.753742758109602,270.89127877505575,185.60999999999999,1.0196
1297,1299,138580-44-6,O=C4C=CC(=O)c1c4(nc(c2c3ccccc3([nH]c12))C),Training,1,1,96,0.6770938943106324,62.82,76.13770000000002,2.2787701255757047,947.9155537650477,262.26800000000003,2.959720000000001
1298,1300,138-59-0,O=C(O)C1=CC(O)C(O)C(O)C1,Training,0,0,68,0.3869234584394271,97.99000000000001,38.35620000000001,2.809449955869897,221.83662511442938,174.152,-1.5162000000000004
1299,1301,138805-29-5,N(=Nc1cc(N)ccc1C)c2cc(N)ccc2C,Training,1,1,92,0.6168352408731984,76.75999999999999,75.35880000000002,2.3520351227332705,549.2381412126717,240.31,3.8832400000000025
1300,1302,138805-30-8,[O-][N+](=Nc1cc(N)ccc1C)c2cc(N)ccc2C,Training,1,1,98,0.3731835117104867,90.47,76.55820000000001,2.4788232323251727,649.8893784000562,256.30899999999997,3.3935400000000016
1301,1303,138805-31-9,O=C(Nc2cc(N=Nc1ccc(c(c1)NC(=O)C)C)ccc2C)C,Training,0,0,124,0.8033149492938425,82.91999999999999,95.14140000000003,2.243550045877072,745.1612140517699,324.38400000000007,4.635640000000003
1302,1304,138805-32-0,O=C(Nc2ccc(c(N=[N+]([O-])c1cc(ccc1C)NC(=O)C)c2)C)C,Training,0,0,130,0.49695883355826465,96.63,96.34080000000003,2.4097077326133833,859.394837070384,340.3830000000001,4.145940000000003
1303,1305,138805-33-1,O=C(Nc2ccc(c(N=Nc1cc(ccc1C)NC(=O)C)c2)C)C,Training,0,0,124,0.8033149492938425,82.91999999999999,95.14140000000003,2.2982315179658594,745.1612140517698,324.38400000000007,4.635640000000003
1304,1306,138835-33-3,O=[N+]([O-])c3ccc1ccc5c2c(ccc3(c12))c4ccccc4[n+]5([O-]),Training,1,1,114,0.11574238156822503,70.08,93.26640000000003,2.1751125897280947,1294.2099968942562,314.3,4.278800000000004
1305,1307,138835-34-4,O=[N+]([O-])c5ccc2ccc3c1ccccc1[n+]([O-])c4ccc5(c2c34),Training,1,1,114,0.11574238156822503,70.08,93.26640000000003,2.1746010068766304,1294.2099968942562,314.30000000000007,4.278800000000003
1306,1308,138835-35-5,O=[N+]([O-])c2ccc3ccc4nc1ccccc1c5ccc2c3c45,Training,1,1,108,0.18841558621541948,56.03,92.10140000000004,2.144352010669374,1244.1604378841655,298.30100000000004,5.040400000000003
1307,1309,138835-36-6,O=[N+]([O-])c1ccc2ccc4c5ccccc5(nc3ccc1c2c34),Training,1,1,108,0.18841558621541948,56.03,92.10140000000004,2.143176327147487,1244.1604378841655,298.30100000000004,5.040400000000003
1308,1310,138-89-6,O=Nc1ccc(cc1)N(C)C,Training,1,1,58,0.6049107079638116,32.67,46.224000000000025,2.9098227999015407,240.77390023702037,150.18099999999998,2.1505
1309,1311,13889-92-4,O=C(Cl)SCCC,Training,1,0,42,0.5457516889856048,17.07,33.998,2.8219389370591843,64.71013448036486,138.619,2.4884000000000004
1310,1312,138914-14-4,O=[N+]([O-])C(C)CO,Training,0,1,42,0.3851114474274968,63.370000000000005,23.542199999999994,3.3434170589539596,72.58027134782354,105.093,-0.3561
1311,1313,13909-09-6,O=NN(C(=O)NC1CCC(C)CC1)CCCl,Training,1,1,92,0.4713603546084927,61.77,63.172700000000034,2.347711067064734,242.21864103769911,247.72599999999994,2.496900000000001
1312,1314,13911-90-5,n2c4cccc(c4(cc3ccc1ccccc1c23))C,Training,1,1,90,0.31760721028739625,12.89,81.49200000000005,2.2590525379083615,922.3919838784873,243.309,4.849620000000003
1313,1315,139-13-9,O=C(O)CN(CC(=O)O)CC(=O)O,Training,0,1,74,0.46957914776014226,115.14,39.3474,4.095996370610992,187.12526634448807,191.13899999999998,-1.4577999999999993
1314,1316,13925-00-3,n1ccnc(c1)CC,Training,0,0,42,0.5367952647550015,25.78,31.40999999999999,2.8320858350070903,147.87452390041133,108.14399999999999,1.039
1315,1317,139259-64-6,O=C(ON(OC(C)C)C(=O)c1ccccc1)C,Training,1,1,92,0.7537971666110419,55.839999999999996,60.59850000000004,2.823932554655154,388.751919053098,237.255,1.9468999999999999
1316,1318,139259-91-9,O=C(ON(OCc1ccc(OC)cc1)C(=O)c2ccccc2)C,Training,1,1,120,0.793836320407029,65.07,82.16050000000004,2.055969200099808,654.443761248586,315.325,2.747300000000001
1317,1319,139259-92-0,O=C(ON(OCc2ccc(Oc1ccccc1)cc2)C(=O)c3ccccc3)C,Training,1,1,142,0.5906316391203469,65.07,102.12450000000003,1.623596630952008,910.6767418311751,377.39600000000013,4.531000000000003
1318,1320,139259-93-1,O=C(ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2)C,Training,1,1,132,0.7878064742665738,55.839999999999996,94.30850000000005,2.072755197880326,717.6114149932156,341.40700000000004,4.036200000000004
1319,1321,139259-94-2,O=C(ON(OCc1ccc(cc1)C)C(=O)c2ccccc2)C,Training,1,1,114,0.8142376294124882,55.839999999999996,80.34550000000004,2.071636668424096,637.4683307013453,299.326,3.0471200000000014
1320,1322,139259-95-3,O=C(ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3)C,Training,1,1,136,0.631982347784682,55.839999999999996,101.04450000000003,1.679040085232145,892.6154953126836,361.3970000000001,4.405700000000003
1321,1323,139259-96-4,O=C(ON(OCc1ccc(cc1)Cl)C(=O)c2ccccc2)C,Training,1,1,114,0.8105289254161446,55.839999999999996,80.61850000000004,2.071636668424096,642.955199002601,319.744,3.392100000000002
1322,1324,139259-97-5,O=C(ON(OCc1ccc(cc1)Br)C(=O)c2ccccc2)C,Training,1,1,114,0.779643526782638,55.839999999999996,83.30850000000004,2.071636668424096,642.955199002601,364.1950000000001,3.5012000000000016
1323,1325,139259-98-6,O=C(ON(OCc1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2)C,Training,1,1,124,0.6170919850851969,98.97999999999999,82.26290000000003,2.0703007653575236,729.9926721639025,330.296,2.6469000000000005
1324,1326,139347-89-0,OC5c3ccc2c1ccccc1c(c(c2c3C4OC4C5(O))C)C,Training,1,1,116,0.49385739960149244,52.989999999999995,89.50860000000004,1.9736612768690833,975.6854803814787,306.36100000000005,3.4576400000000023
1325,1327,139-40-2,n1c(nc(nc1NC(C)C)Cl)NC(C)C,Training,0,0,84,0.8286985185089378,62.730000000000004,62.354400000000034,2.8436364364825457,298.02878439482896,229.715,2.1655999999999995
1326,1328,139493-54-2,OC4c2ccc1c5cc(ccc5(cc(c1c2C3OC3C4(O))C))C,Training,1,1,116,0.49385739960149244,52.989999999999995,89.50860000000003,1.9315774625769044,975.6854803814787,306.36100000000005,3.4576400000000023
1327,1329,139495-76-4,O=C1C=C3N(C(=O)N1)c2cc(F)c(cc2N3C4CC4)N5CCN(C)CC5,Training,1,1,136,0.7477540165695241,65.75,97.72270000000002,1.7878203460468125,1132.370809196306,357.38900000000024,1.1682999999999997
1328,1330,139495-80-0,O=C1C=C3N(C(=O)N1(O))c2cc(F)c(cc2N3C4CC4)N5CCN(C)CC5,Training,1,1,142,0.6752717709404118,75.11999999999998,98.54650000000004,1.8082213315195705,1181.8639372121427,373.38800000000026,0.8789999999999998
1329,1331,139-59-3,O(c1ccccc1)c2ccc(N)cc2,Training,1,1,70,0.7295816801359168,35.25,57.37040000000002,2.155110851234288,394.42672290326936,185.226,3.0611000000000006
1330,1332,139627-44-4,OC4c2ccc1c5cccc(c5(cc(c1c2C3OC3C4(O))C))C,Training,1,1,116,0.49385739960149244,52.989999999999995,89.50860000000003,1.9406557639417856,975.6854803814787,306.36100000000005,3.4576400000000023
1331,1333,139-65-1,Nc1ccc(cc1)Sc2ccc(N)cc2,Training,1,1,76,0.7586424920230067,52.04,65.83180000000002,2.1467113756182017,390.6842279806418,216.309,3.0022
1332,1334,1397-89-3,O=C(O)C3C(O)CC2(O)(OC3(CC(OC1OC(C)C(O)C(N)C1(O))C=CC=CC=CC=CC=CC=CC=CC(C)C(O)C(C)C(OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C2)C)),Training,0,0,368,0.17352405089329379,319.61,236.99119999999942,1.8593854582300715,1665.867991184035,924.0910000000001,0.711700000000006
1333,1335,139-94-6,O=C(Nc1ncc([N+](=O)[O-])s1)NCC,Training,1,1,76,0.5853936586534727,97.16,51.46380000000001,2.5945396363773394,350.6007453106909,216.222,1.1926999999999999
1334,1336,139953-95-0,O(C=CC=CC=CC=CC=CCC)CCC,Training,1,1,88,0.3294661479282633,9.23,72.23400000000004,3.581924149922368,267.1595387832714,218.33999999999995,4.561500000000004
1335,1337,139953-96-1,OCCCOC=CC=CC=CC=CC=CCC,Training,1,1,94,0.3754955650473271,29.46,73.64580000000004,3.549662626592779,283.29694510363913,234.339,3.5339000000000027
1336,1338,139953-97-2,OC(C)COC=CC=CC=CC=CC=CCC,Training,1,1,94,0.5139980827666795,29.46,73.62380000000003,3.6196635329699522,294.04368061111427,234.339,3.532300000000003
1337,1339,139953-98-3,OC(c1ccccc1)COC=CC=CC=CC=CC=CCC,Training,1,1,116,0.5193458956721346,29.46,93.34480000000003,2.1811511519421782,521.8980428081092,296.4100000000001,4.885100000000005
1338,1340,140-03-4,O=C(OC(CC=CCCCCCCCC(=O)OC)CCCCCC)C,Training,0,0,146,0.20143510751637667,52.60000000000001,102.40500000000009,3.6805502342628365,362.90755005216175,354.5310000000002,5.738500000000006
1339,1341,140-08-9,O(CCCl)P(OCCCl)OCCCl,Training,1,0,80,0.47562592732792347,27.69,56.93600000000003,3.467990238339422,90.1057163358342,269.49199999999996,2.9795000000000016
1340,1342,140-10-3,O=C(O)C=Cc1ccccc1,Training,0,0,56,0.6489204335813592,37.3,43.11180000000002,2.7217735540687813,262.15103906059477,148.161,1.7844
1341,1343,140-11-4,O=C(OCc1ccccc1)C,Training,0,0,58,0.6001729288122302,26.3,41.91200000000003,2.453018743531937,228.57786591623355,150.17699999999996,1.7496999999999998
1342,1344,140-29-4,N#CCc1ccccc1,Training,0,0,44,0.5493761204967549,23.79,35.75900000000001,2.756899621214729,207.75928651033234,117.15099999999995,1.75268
1343,1345,140-31-8,NCCN1CCNCC1,Training,0,0,54,0.4945001489984833,41.29,38.36410000000001,2.0778607554610558,65.94833690207419,129.207,-1.1496999999999988
1344,1346,140460-97-5,OC3c2ccc1cc6c(nc1c2C4OC4(C3(O)))ccc5ccccc56,Training,1,1,122,0.29477962379144523,65.88000000000001,95.3356,1.7164965378396975,1186.0293815265875,329.3550000000001,3.389000000000002
1345,1347,14047-09-7,N(=Nc1ccc(c(c1)Cl)Cl)c2ccc(c(c2)Cl)Cl,Training,0,0,92,0.5490140564420881,24.72,77.10000000000001,2.239014025232684,557.5215601128243,320.006,6.715600000000001
1346,1348,140-49-8,O=C(Nc1ccc(cc1)C(=O)CCl)C,Training,1,0,74,0.6146712222474248,46.17,55.79620000000002,2.7797043031245945,345.644560389167,211.64799999999994,2.0665
1347,1349,140-53-4,N#CCc1ccc(cc1)Cl,Training,0,0,50,0.6048674944555406,23.79,40.76900000000001,2.8143225241794605,244.9552557234275,151.59599999999995,2.40608
1348,1350,14064-55-2,O=[N+]([O-])c2ccc(C=Cc1ccc(cc1)Cl)cc2,Training,1,1,90,0.46519105126972965,43.14,73.47640000000003,2.1329911792252636,573.7479162169986,259.692,4.418600000000002
1349,1351,14064-58-5,O=[N+]([O-])c2ccc(C=Cc1cccc(OC)c1)cc2,Training,1,1,96,0.47437964458370363,52.370000000000005,75.01840000000004,2.1496492311063147,603.042681183157,255.273,3.7738000000000023
1350,1352,140-64-7,N=C(N)c2ccc(OCCCCCOc1ccc(cc1)C(=N)N)cc2,Training,0,1,132,0.30195782187837944,118.2,99.75720000000003,1.570229755884935,634.8689612708595,340.42699999999996,2.8828400000000007
1351,1353,140-66-9,Oc1ccc(cc1)C(C)(C)CC(C)(C)C,Training,0,0,84,0.7718376945063483,20.23,65.20480000000005,2.90426441265928,314.1870914248574,206.32899999999995,4.1060000000000025
1352,1354,140-67-0,O(c1ccc(cc1)CC=C)C,Training,0,0,58,0.5980208715479165,9.23,46.895000000000024,2.7366739543410024,223.13302247817728,148.20499999999998,2.4237
1353,1355,14078-41-2,Oc1c(cc(OC)cc1C(C)(C)C)c2cc(OC)cc(c2(O))C(C)(C)C,Training,0,0,142,0.7735048274252588,58.92,105.71160000000006,2.877180826125157,738.8577898520662,358.4780000000001,5.377000000000006
1354,1356,140-79-4,O=NN1CCN(N=O)CC1,Training,1,1,56,0.5101281977571979,65.34,34.736,2.2965864466732313,115.21928094887363,144.134,-0.033199999999999896
1355,1357,14088-71-2,OC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)C3CC3,Training,0,0,98,0.8737462179435117,20.23,78.62680000000003,2.079843493058196,525.2028578552718,293.19300000000004,4.639300000000002
1356,1358,14090-00-7,O(c1c(N)cc(c(N)c1C)C)C,Training,0,0,66,0.6209864195449577,61.269999999999996,51.292800000000014,3.4044783988899967,307.88711194879454,166.224,1.47644
1357,1359,140-95-4,O=C(NCO)NCO,Training,1,0,48,0.3239309625726272,81.59,25.838999999999995,3.0551722039096187,66.92878689342031,120.10799999999999,-1.8148
1358,1360,14097-03-1,O=[N+]([O-])c2ccc(N=Nc1ccc(cc1)N(CC)CC[N+](C)(C)C)c(c2)Cl,Training,1,1,144,0.2690663400244812,71.1,109.51080000000005,2.0828571749876836,815.8399896297842,390.8950000000002,5.196100000000006
1359,1361,14098-44-3,O1c2ccccc2(OCCOCCOCCOCC1),Training,0,0,106,0.7134320753225558,46.150000000000006,69.88900000000004,1.8746448233625679,322.44448977604793,268.3089999999999,1.5076
1360,1362,141-04-8,O=C(OCC(C)C)CCCCC(=O)OCC(C)C,Training,0,0,106,0.47109375854743574,52.60000000000001,70.06200000000005,3.4358934703418615,220.178546460492,258.3579999999999,2.9452000000000016
1361,1363,14129-84-1,O=CC(=C(Cl)Cl)C(Cl)Cl,Training,1,1,52,0.38683438586091956,17.07,40.290000000000006,4.340793300355868,135.50306161549236,207.871,2.6782000000000004
1362,1364,141-32-2,O=C(OCCCC)C=C,Training,0,0,52,0.32571682036013405,26.3,36.06399999999999,3.0655033793880806,97.089273230246,128.171,1.5157
1363,1365,141-38-8,O=C(OCC(CC)CCCC)CCCCCCCC1OC1(CCCCCCCC),Training,0,0,172,0.1092549271669729,38.83,123.23800000000011,1.8372828105950245,382.1497287887143,410.6830000000002,7.99470000000001
1364,1366,141-43-5,OCCN,Training,0,0,26,0.4055784163621654,46.25,16.140200000000004,1.9747448713915894,8.0,61.083999999999996,-1.0626000000000002
1365,1367,141-46-8,O=CCO,Training,0,0,24,0.40121092342044906,37.3,13.1498,2.2968352619191394,18.0,60.052,-0.8224
1366,1368,141511-28-6,O=[N+]([O-])c2cc5c3c1c(cc4c(c1CCc3(c2))CCCC4)CC5,Training,1,1,116,0.5808626882372664,43.14,89.99040000000005,1.8055685580420244,849.4258873320707,305.37700000000007,4.337800000000003
1367,1369,141511-29-7,O=[N+]([O-])c2ccc3c1ccc4c(c1CCc3(c2))CCCC4,Training,1,1,106,0.5785625726963264,43.14,82.58240000000005,1.8755575339873236,749.1238129946602,279.339,4.239200000000003
1368,1370,141511-30-0,O=[N+]([O-])c2ccc3c1cc5c(cc1CCc3(c2))c4ccccc4CC5,Training,1,1,122,0.45938968092126387,43.14,98.78440000000003,1.6825263786889115,1036.1923678057385,327.38300000000004,5.126000000000004
1369,1371,141511-31-1,O=[N+]([O-])c5ccc4c(ccc3cc2c(ccc1ccccc12)cc34)c5,Training,1,1,118,0.1592637562369144,43.14,103.12040000000003,1.900282367121849,1321.765944690048,323.35100000000006,6.207600000000003
1370,1372,14160-38-4,O=C1C=C(C(=O)C(=C1)C(C)(C)C)C2=CC(=O)C=C(C2(=O))C(C)(C)C,Training,1,0,126,0.6944574106994488,68.28,91.27000000000002,2.5286299441446802,716.4759345209529,326.39200000000005,3.0878000000000014
1371,1373,141691-41-0,N#Cc2ccc1c(nc(N)n1C)c2,Training,1,1,64,0.6448167472065787,67.63,49.84140000000001,2.818849355263517,504.0444382113752,172.19099999999997,1.0271799999999998
1372,1374,141691-42-1,N#Cc1ccc2nc(N)n(c2(c1))C,Training,1,1,64,0.6448167472065787,67.63,49.84140000000001,2.839108505440945,504.0444382113752,172.191,1.02718
1373,1375,14170-43-5,O=S(=O)(O)c2cccc1c2(cc(N)cc1S(=O)(=O)O),Training,0,0,102,0.554063811847223,134.76,67.98960000000002,3.068907929373616,870.2731742836017,303.317,0.9154000000000002
1374,1376,141-75-3,O=C(CCC)Cl,Training,1,0,36,0.4884571764202073,17.07,25.76799999999999,2.8312571099313644,51.50977500432694,106.552,1.5519
1375,1377,141-78-6,O=C(OCC)C,Training,0,0,36,0.43785087777866244,26.3,22.30699999999999,2.8312571099313644,49.50977500432694,88.106,0.5694
1376,1378,141-84-4,O=C1NC(=S)SC1,Training,0,1,38,0.47631464252639594,29.1,33.1987,2.553705027206586,108.10331482049533,133.197,0.13429999999999992
1377,1379,141-86-6,n1c(N)cccc1N,Training,1,1,42,0.5014053270919594,64.92999999999999,33.0618,3.0776604379705543,167.53358594239864,109.13199999999999,0.2460000000000001
1378,1380,141890-75-7,n1cccc3c1ccc2c3(nc(N)s2),Training,1,1,68,0.6073622772028509,51.8,59.333400000000005,2.596057147777675,614.8661841881359,201.25399999999996,2.4267000000000003
1379,1381,14191-22-1,O=[N+]([O-])c1ccc3c(c1)[nH]c2ccccc23,Training,1,1,78,0.49689660898295873,58.93,62.45910000000002,2.4094077880863525,700.3776755816397,212.208,3.2293000000000003
1380,1382,141-97-9,O=C(OCC)CC(=O)C,Training,0,0,52,0.41310853664366537,43.370000000000005,31.930999999999983,3.3869249510008874,117.47138037474598,130.14299999999997,0.5286000000000001
1381,1383,142022-84-2,O=S4(=O)(c3cccc2ccc1c5ccccc5(cc4(c1c23))),Training,1,0,100,0.39859726602349743,34.14,84.41180000000004,2.243944854063282,1187.4293774286537,290.3430000000001,4.2924000000000015
1382,1384,142-04-1,Nc1ccccc1,Training,0,0,36,0.48007546344555985,26.02,30.8544,3.0214653097240864,134.10736969541455,93.12899999999999,1.2688000000000001
1383,1385,142044-37-9,O2C3C=Cc1c(ccc[n+]1C)C23,Training,1,0,60,0.4079839375733487,16.41,44.26600000000003,2.2619480273156167,370.10137075266886,160.19599999999997,0.9778
1384,1386,142044-38-0,[O-][n+]3cccc1c3(C=CC2OC12),Training,0,0,60,0.3203177648048144,39.47,42.05000000000002,2.261948027315617,372.7913266885615,161.16,0.7867000000000002
1385,1387,142044-39-1,[O-][n+]2cccc1C=CC3OC3(c12),Training,0,0,60,0.3203177648048144,39.47,42.05000000000002,2.272024083229541,372.79132668856164,161.15999999999997,0.7867000000000002
1386,1388,142044-41-5,OC1c2ncccc2(C=CC1),Training,0,0,56,0.6033134586017208,33.120000000000005,42.84780000000002,2.542946657316602,293.36913671997195,147.17699999999996,1.5319
1387,1389,14204-98-9,n1cccc2c1ccc(NC)c2(N),Training,0,0,66,0.6469916700013216,50.94,55.70210000000001,2.78910696684952,437.11794596887324,173.21899999999997,1.8586999999999996
1388,1390,142078-76-0,OC2c1cccnc1C3OC3(C2(O)),Training,0,0,68,0.5469681359538486,65.88000000000001,42.81760000000003,2.141043002432126,354.46798022455295,179.175,-0.07059999999999994
1389,1391,142-09-6,O=C(OCCCCCC)C(=C)C,Training,0,0,70,0.347826517945107,26.3,49.91500000000003,3.1997873837276596,149.91756911170347,170.25199999999998,2.686000000000001
1390,1392,1421-63-2,O=C(c1cc(O)c(O)cc1(O))CCC,Training,1,0,76,0.3909652432263366,77.76,50.67490000000003,3.09014743739852,357.38478538484,196.20199999999994,1.7861999999999993
1391,1393,142184-78-9,n1cccc3c1C2OC2C4OC34,Training,0,0,60,0.5320415391908524,37.95,39.46500000000002,1.9864364610983503,330.3010974249072,161.16,0.9749999999999999
1392,1394,142382-11-4,N#CCCC(=O)C=Cc1ccc(cc1)C(=O)O,Training,0,1,86,0.7853393731307818,78.16,62.28930000000002,2.6314181393713763,480.38119330800447,229.23499999999999,2.2708799999999996
1393,1395,142382-12-5,N#CCCC(=O)CCc1ccc(cc1)C(=O)O,Training,1,0,88,0.8134730857081174,78.16,61.576300000000025,2.448357769866067,442.72753359383915,231.251,2.19028
1394,1396,142438-60-6,O=C(OC)C12(OC2(C)(C(OC1(=O))C)),Training,1,0,72,0.31741841724204795,65.13,39.79100000000001,2.371846911744055,288.9095115979085,186.16299999999995,-0.36760000000000037
1395,1397,142438-61-7,O=C(N)C13(OC3(C(O)(NC1(=O))c2ccccc2)),Training,0,1,88,0.4313113247098841,104.95000000000002,55.27990000000001,2.0409312805634223,517.4625329254023,234.21099999999998,-1.4155999999999989
1396,1398,142438-64-0,O=C(OC)C=1C(=O)OC(C=1CC)C,Training,1,0,72,0.47045387355748786,52.60000000000001,44.88700000000002,3.056322371475963,277.3392890402526,184.19099999999995,0.8113
1397,1399,142438-65-1,O=C(OC)C=1C(=O)OC(C=1C)C(C)C,Training,1,0,78,0.4914268923243435,52.60000000000001,49.434000000000026,3.0163181683699776,301.2438592039191,198.21799999999996,1.0573000000000001
1398,1400,142438-72-0,O=C(OC)C1(OC1(CC)(C(O)C))(C(=O)N),Training,0,1,86,0.35490808020012954,102.14999999999999,49.72920000000002,3.103243697930109,302.8778291832213,217.22099999999998,-1.0566999999999995
1399,1401,142-46-1,NC(NNC(N)=S)=S,Training,0,0,46,0.25041488662752326,76.1,39.84219999999999,3.1818458670936187,96.60593781761291,150.23200000000003,-1.4322
1400,1402,142534-71-2,CC2(C1C(C(C2(C(C1Cl)Cl)(C(Cl)Cl))Cl)Cl)(C(Cl)Cl),Training,0,0,106,0.5123785141925802,0.0,83.58200000000002,2.6725633523873493,328.76938095474594,413.81399999999996,5.659500000000002
1401,1403,142-62-1,O=C(O)CCCCC,Training,0,0,48,0.5668732042121558,37.3,31.777799999999985,2.8223545542480317,68.92878689342031,116.16000000000001,1.6513
1402,1404,142628-08-8,O=C(O)C(N)CSC(F)(F)C(Cl)Br,Training,1,0,78,0.7581954030933061,63.31999999999999,51.58420000000001,3.9450552231202876,195.37319965689187,298.536,1.6841000000000004
1403,1405,142713-63-1,O=C(NCc1ccc(OC)cc1)C(C)Br,Training,1,1,82,0.8522645393305304,38.33,63.22970000000003,2.4747663833574536,321.8647357796279,272.142,2.0947999999999998
1404,1406,142713-64-2,O=C(NCc1ccc(O)c(OC)c1)C(C)Br,Training,1,1,88,0.830579352813066,58.56,64.89450000000004,2.644166111211629,379.4924663857148,288.14099999999996,1.8003999999999996
1405,1407,142713-65-3,O=C(NCc1ccc(OC)c(OC)c1)C(C)Br,Training,1,1,94,0.8474550329862289,47.56,69.78170000000003,2.6940777978972887,393.33717295689763,302.168,2.1033999999999997
1406,1408,142713-66-4,O=C(NC(C)(C)C)C(C)Br,Training,0,1,60,0.6523992559652267,29.1,46.28470000000003,3.810136068912814,126.05802149014346,208.09899999999996,1.6844999999999997
1407,1409,142713-67-5,O=C(NCc1ccccc1)C(NCc2ccccc2)C,Training,0,1,104,0.8448021222211606,41.13,81.03240000000005,1.7466979350476817,525.2009720579082,268.36,2.4811000000000005
1408,1410,142741-09-1,O=[N+]([O-])c2ncc3[nH]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c3(c2),Training,1,1,110,0.5740031532992393,158.10000000000002,73.56289999999998,2.4685692682374496,977.917920756333,303.19000000000005,2.4407000000000005
1409,1411,142741-10-4,O=[N+]([O-])c2nc(c3[nH]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c3(c2))C,Training,1,1,116,0.5737664964870146,158.10000000000002,78.2999,2.5239631136608813,1023.8664228221955,317.2170000000001,2.7491200000000013
1410,1412,142762-84-3,O=C1C(=C(C2N1C(C(=O)OC)CS2)Cl)Cl,Training,1,0,82,0.6687842336360224,46.61,57.628000000000014,2.27385104629223,370.8982826181119,268.121,1.1322999999999996
1411,1413,142783-37-7,O=C(Nc2cc(N=[N+]([O-])c1ccc(c(c1)NC(=O)C)C)ccc2C)C,Training,0,0,130,0.49695883355826465,96.63,96.34080000000003,2.3510396520201837,859.394837070384,340.3830000000001,4.145940000000003
1412,1414,142-78-9,O=C(NCCO)CCCCCCCCCCC,Training,0,0,102,0.5176326334283008,49.33,71.93950000000005,3.0475390043474264,171.6051449033056,243.3909999999999,3.0158000000000005
1413,1415,142-83-6,O=CC=CC=CC,Training,1,1,38,0.2876307698721535,17.07,30.017999999999986,3.2651923139787717,90.3531421217447,96.12899999999999,1.3175999999999999
1414,1416,142-84-7,N(CCC)CCC,Training,0,0,44,0.5276462374247944,12.03,33.45169999999999,2.447472887876344,23.360990398949916,101.193,1.396
1415,1417,142-96-1,O(CCCC)CCCC,Training,0,0,56,0.5020748997224442,9.23,40.635000000000005,2.595082706793886,37.832293921787276,130.231,2.603200000000001
1416,1418,143-07-7,O=C(O)CCCCCCCCCCC,Training,0,0,84,0.5412525786782161,37.3,59.47980000000005,2.884064614706359,132.28341890015258,200.32199999999995,3.991900000000004
1417,1419,14308-65-7,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC,Training,1,1,74,0.4426272918784832,85.38,48.46310000000002,2.73189815151121,380.44792766885814,196.16199999999998,0.9469999999999998
1418,1420,143-16-8,N(CCCCCC)CCCCCC,Training,0,0,80,0.5112689857081927,12.03,61.15370000000006,2.7581498184332935,71.19366193720087,185.35499999999996,3.736600000000003
1419,1421,143-27-1,NCCCCCCCCCCCCCCCC,Training,0,0,104,0.4033492716888433,26.02,79.36640000000007,2.846262262649495,108.69358616951132,241.4629999999999,5.426400000000006
1420,1422,143347-57-3,O=CC1=CCCC2(C)(CC12(C=O)),Training,1,0,64,0.57945067941945,34.14,44.602000000000025,2.424495546063508,279.56316677717933,164.204,1.5008
1421,1423,14346-19-1,O=[N+]([O-])c1ccc2nsc(N)c2(c1),Training,1,1,66,0.5550570073696386,82.05,50.68680000000001,2.724812383846014,479.5424323747194,195.20299999999997,1.7867
1422,1424,143-50-0,O=C1C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,116,0.45322305695005977,17.07,88.11599999999999,2.0846484126260205,630.626975453629,490.6389999999999,4.618199999999999
1423,1425,143603-72-9,O=C(OCC)c2[nH]c3ccccc3(c2(N=Cc1ccc(cc1)[N+](=O)[O-])),Training,1,1,126,0.3291071561384978,97.59,94.60560000000002,1.9988425480738006,958.1165602871001,337.3350000000001,4.003400000000003
1424,1426,143603-75-2,O=C(OCC)c2[nH]c3ccccc3(c2(N=Cc1cc(OC)c(OC)c(OC)c1)),Training,1,1,146,0.49092323717074676,82.14000000000001,107.60720000000003,2.0816581191254704,997.80300346245,382.41600000000017,4.121000000000003
1425,1427,143603-79-6,O=C(OCC)c2[nH]c3ccccc3(c2(N=Cc1ccc(cc1)NC(=O)C)),Training,1,1,132,0.5381912771410364,83.55000000000001,102.25490000000002,1.9373887216276275,971.6350192280235,349.3900000000001,4.053600000000002
1426,1428,143603-80-9,O=C(OCC)c2[nH]c3ccccc3(c2(N=Cc1ccc(O)cc1)),Training,1,1,116,0.5683930606834465,74.68,89.61600000000001,2.04893419842896,863.6090124133043,308.33700000000005,3.8008000000000015
1427,1429,143603-81-0,O=C(OCC)c2[nH]c3ccccc3(c2(N=Cc1ccc(cc1)C)),Training,0,1,116,0.5733651292406189,54.45,92.68820000000002,2.04893419842896,860.7119271860013,306.36500000000007,4.403620000000003
1428,1430,1436-34-6,O1CC1CCCC,Training,0,0,42,0.49034763229426653,12.53,29.264999999999983,1.7961504729772093,48.14170945007629,100.161,1.5754000000000001
1429,1431,143-67-9,O=C(OC2C(O)(C(=O)OC)C5N(c1cc(OC)c(cc1C45(CCN3CC=CC2(CC)C34))C9(C(=O)OC)(c7[nH]c6ccccc6c7CCN8CC(CC(O)(C8)CC)C9))C)C,Training,0,0,316,0.179801053533736,154.1,220.42829999999924,1.3637618830141265,2257.0913930587544,810.9889999999997,3.9909000000000043
1430,1432,14385-22-9,O=C(N(O)c1ccc(cc1)Cl)C(C)C,Training,1,0,76,0.6063146154512841,40.540000000000006,55.56250000000003,2.840685065791601,321.3988126104432,213.664,2.7182000000000004
1431,1433,143922-95-6,O=Nc1cccc(c1C)[N+](=O)[O-],Training,0,1,62,0.3840324131563308,72.57,43.28840000000001,3.3188809690716052,335.42341520043396,166.13599999999997,2.30112
1432,1434,143922-96-7,[O-][N+](=Nc1cccc(N)c1C)c2cccc(N)c2C,Training,1,1,98,0.37318351171048675,90.47,76.55820000000003,2.488450378526431,649.8893784000562,256.30899999999997,3.3935400000000007
1433,1435,143922-97-8,N(=Nc1cccc(N)c1C)c2cccc(N)c2C,Training,1,1,92,0.6168352408731984,76.75999999999999,75.35880000000002,2.362386828007207,549.2381412126717,240.31,3.8832400000000016
1434,1436,143922-98-9,O=C(Nc2cccc(N=[N+]([O-])c1cccc(NC(=O)C)c1C)c2C)C,Training,0,0,130,0.49695883355826465,96.63,96.34080000000003,2.4275217812526093,859.3948370703841,340.38300000000015,4.145940000000002
1435,1437,143922-99-0,O=C(Nc2cccc(N=Nc1cccc(NC(=O)C)c1C)c2C)C,Training,0,0,124,0.8033149492938425,82.91999999999999,95.14140000000005,2.316788853084559,745.1612140517698,324.38400000000007,4.635640000000003
1436,1438,143924-52-1,OC4c3cccc2ccc1c5ccccc5(cc4(c1c23)),Training,1,1,94,0.4578155570406712,20.23,83.02180000000004,2.167966827575799,1013.4296448620271,256.304,4.541300000000003
1437,1439,144280-50-2,O=[N+]([O-])c2ccc3oc1ccc(cc1c3(c2))[N+](=O)[O-],Training,1,1,94,0.5175755189960696,99.42,67.02880000000002,2.371822246494393,768.3685849938656,258.189,3.402400000000002
1438,1440,144425-09-2,O=C1Oc2c3cc(OC)ccc3(cc(c2(C=C1))[N+](=O)[O-]),Training,1,0,100,0.3095448532605137,82.58,73.19640000000001,2.5530622634835423,897.0844555682155,271.228,2.8630000000000013
1439,1441,14448-67-0,N(N)=C2N(c1ccccc1S2)C,Training,1,1,62,0.47585673156552405,43.309999999999995,50.54640000000001,2.976002585649184,466.3528629997788,179.24799999999996,1.0141999999999998
1440,1442,144-48-9,O=C(N)CI,Training,0,1,30,0.44964764674553986,43.09,28.081400000000002,2.8473789230876716,44.912609383243264,184.964,-0.09329999999999988
1441,1443,144561-63-7,O=[N+]([O-])c2ccc3c1cc4c(cc1CCc3(c2))CCCC4,Training,1,1,106,0.5785625726963264,43.14,82.58240000000005,1.859510935116503,749.1238129946602,279.339,4.239200000000003
1442,1444,1445-69-8,O=C1NNC(=O)c2ccccc12,Training,0,0,60,0.5813853374586314,65.72,45.189400000000006,3.156967286258461,475.559165455531,162.148,0.21639999999999937
1443,1445,144605-96-9,O=NN3C(c2[nH]c1ccc(cc1c2CC3(C(=O)OC))[N+](=O)[O-])C,Training,1,0,120,0.4010212655437124,117.9,80.51010000000002,2.1740786495573925,814.8456838397318,318.28900000000004,2.2181999999999995
1444,1446,144-62-7,O=C(O)C(=O)O,Training,0,0,34,0.37994913775585776,74.6,15.2716,3.567703455043203,71.5488750216347,90.03399999999999,-0.8443999999999998
1445,1447,144651-75-2,O=C(O)C3NC(c2[nH]c1ccccc1c2C3)Cc4ccccc4(O),Training,0,0,122,0.5972005785438643,85.35000000000001,91.11400000000003,1.79140393607985,915.8708294312287,322.36400000000003,2.756200000000001
1446,1448,144730-01-8,O=C3c2cc(c1c4ccccc4(ccc1c2CC3))C(F)(F)F,Training,1,1,110,0.5252748753193351,17.07,79.10750000000004,2.265439479291221,938.3539155713424,300.27899999999994,5.140700000000002
1447,1449,1447-88-7,O=C1C=C(Oc2cc(O)c(OC)c(O)c12)c3ccc(O)cc3,Training,0,0,112,0.6723108130019759,100.13000000000001,79.46640000000001,2.2945853186285357,908.5527285597918,300.266,2.5854
1448,1450,144-80-9,O=C(NS(=O)(=O)c1ccc(N)cc1)C,Training,0,0,76,0.6828174314400922,89.26,51.85690000000001,3.047486126365013,436.159125541551,214.246,0.09359999999999968
1449,1451,144-82-1,O=S(=O)(Nc1nnc(C)s1)c2ccc(N)cc2,Training,0,0,90,0.8173307365183631,97.97,66.30890000000002,2.2767262836744524,618.7003402944883,270.339,1.2295199999999997
1450,1452,145142-70-7,O=C(ON(OCCCC)C(=O)c1ccc(cc1)c2ccccc2)C,Training,1,1,126,0.5941305413166198,55.839999999999996,90.67350000000005,2.1188451064981333,667.5259601734274,327.38000000000005,4.005600000000003
1451,1453,145142-71-8,O=C(ON(OCCCC)C(=O)c1ccc(cc1)C(C)(C)C)C,Training,1,1,122,0.6154157299265783,55.839999999999996,83.93750000000006,2.854254916387612,502.38537723143105,307.3900000000001,3.6361000000000026
1452,1454,145241-75-4,Fc1cc(F)c2ncccc2(c1),Training,1,1,60,0.5840485195000186,12.89,41.65900000000001,2.8920650451735157,425.7980911891212,165.142,2.513
1453,1455,145241-76-5,Fc1ccc2cccnc2(c1(F)),Training,1,1,60,0.5840485195000186,12.89,41.659000000000006,2.9077745072579826,425.7980911891212,165.14199999999997,2.513000000000001
1454,1456,145-39-1,O=[N+]([O-])c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C)C,Training,0,0,104,0.6024742555825864,86.28,72.66180000000003,4.034102107518916,529.9815533573726,266.29699999999997,3.725760000000003
1455,1457,145438-96-6,O=NN(c1ncn(c1(C(=O)NC))C)C,Training,0,1,76,0.5415717431855829,79.59,50.79620000000002,3.1800742469642866,358.9621695139179,197.198,-0.10270000000000024
1456,1458,145438-97-7,O=NN(C(=O)c1c(ncn1C)N(N=O)C)C,Training,1,1,86,0.5421674963262688,100.22999999999999,55.29450000000002,3.2066434603246474,427.75669591910264,226.19599999999997,0.2910999999999999
1457,1459,145439-00-5,O=NN(C(=O)c1c(ncn1C)N(C(=O)OC(C)(C)C)C)C,Training,1,1,116,0.6224356672597929,97.10000000000001,75.73350000000005,3.1200523902094583,560.4842841814736,297.315,1.5448
1458,1460,145439-03-8,O=NN(C(=O)c1c(ncn1C)NC)C,Training,1,0,76,0.5547108437784766,79.59,50.64320000000002,3.0992561567552284,358.96216951391784,197.19799999999998,0.21519999999999984
1459,1461,145-49-3,O=C1c3c(O)ccc(N)c3(C(=O)c2c(O)ccc(N)c12),Training,1,1,100,0.35681972395939343,126.63999999999999,71.90339999999999,2.461802657327663,666.7462922813075,270.244,1.0375999999999999
1460,1462,145531-22-2,[N-]=[N+]=Nc4ccc3c(nc1ccc(N=[N+]=[N-])cc1c3(Nc2ccc(cc2)NS(=O)(=O)CCCN))c4,Training,1,1,176,0.11039542211274915,194.63,137.66659999999996,1.7621329223851119,1607.4298409373685,488.53700000000026,6.105700000000005
1461,1463,145531-23-3,[N-]=[N+]=Nc4ccc3c(nc1cc(N=[N+]=[N-])ccc1c3(Nc2ccc(cc2)NS(=O)(=O)CCCN))c4,Training,1,1,176,0.11039542211274915,194.63,137.66659999999996,1.7491835422393989,1531.4298409373682,488.53700000000026,6.105700000000005
1462,1464,145531-24-4,[N-]=[N+]=Nc3ccc4nc1ccccc1c(Nc2ccc(cc2(OC))NS(=O)(=O)C)c4(c3),Training,1,1,156,0.18026392584454123,129.08,122.79820000000002,1.8981539602884263,1463.244436003904,434.4810000000002,5.453500000000004
1463,1465,145569-98-8,O=C(OC)C(C=C(C=C(C=CC=C(C(=O)C12(OC2(C(O)(NC1(=O))CCO)))C)C)C)=CCO,Training,1,1,174,0.12363018153024154,145.69000000000003,115.00210000000004,2.0930796114377386,941.6430570541133,447.4840000000002,0.38069999999999987
1464,1466,145627-68-5,OC2C=Cc1c3ccc4c(c3(ccc1C2(O)))CCC4,Training,1,1,96,0.7565748012749618,40.46,75.97360000000003,2.0421485786155795,699.9645494181885,252.31299999999996,2.749600000000001
1465,1467,145627-69-6,OC2C=Cc1c3c(ccc1C2(O))c4c(cc3C)CCC4,Training,1,1,102,0.7690983013669618,40.46,80.71060000000003,2.0974197391898963,742.9020122882657,266.34,3.058020000000001
1466,1468,145627-70-9,OC5c3ccc1c(ccc2c1CCC2)c3C4OC4C5(O),Training,1,1,102,0.7200102872078737,52.989999999999995,74.55360000000003,1.8336935324841959,736.5828031378987,268.31199999999995,2.1763
1467,1469,1456-28-6,O=NN1CC(OC(C)C1)C,Training,1,1,58,0.5104704037725574,41.900000000000006,37.377,2.417613433147248,118.91622381280227,144.17399999999998,0.7769999999999999
1468,1470,1456-55-9,O=C2N(C)C4(C(=O)N3C5N(c1c(OC)c(OC)c(cc1C5(O)(C(O)C23SS4))Cl)C)(C),Training,0,0,162,0.6035815841030472,102.78000000000002,112.58460000000001,1.807443285637722,1028.126126574389,473.96000000000004,0.8033000000000006
1469,1471,145679-85-2,OC5c3ccc1c(c(cc2c1CCC2)C)c3C4OC4C5(O),Training,1,1,108,0.7299157355283321,52.989999999999995,79.29060000000003,1.8775677742162695,779.8624800361639,282.33899999999994,2.4847200000000007
1470,1472,145763-35-5,O=C3OCC=C3(C=C(C=C(C=CC=C(C(=O)C12(OC2(C(O)(NC1(=O))CCO)))C)C)C),Training,1,1,160,0.175779666944725,125.46000000000002,106.85930000000003,1.656048908673071,939.1327198472565,415.4420000000002,0.7721999999999998
1471,1473,146177-57-3,n1ccnc2c1c3nc(N)n(c3(cc2C))C,Training,1,1,80,0.6125617576025736,69.62,62.95940000000002,2.6379330683135027,698.2240623065195,213.24399999999997,1.4071199999999997
1472,1474,146177-58-4,n1c(N)n(c2cc(c3nc(c(nc3(c12))C)C)C)C,Training,1,1,92,0.6534106863674991,69.62,72.43340000000002,2.6047549754545063,785.2622239646097,241.29799999999997,2.0239599999999998
1473,1475,146177-59-5,n1ccnc3c1c2nc(N)n(c2c(c3C)C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.6972875431442276,741.5606544292405,227.27099999999996,1.7155399999999998
1474,1476,146177-60-8,n1cc(nc3c1c(c(c2c3(nc(N)n2C))C)C)C,Training,1,1,92,0.653410686367499,69.62,72.4334,2.675986976950849,785.2622239646096,241.29799999999994,2.0239599999999998
1475,1477,146177-61-9,n1cc(nc3c1c2nc(N)n(c2c(c3C)C)C)C,Training,1,1,92,0.653410686367499,69.62,72.4334,2.661297192097986,785.2622239646096,241.29799999999994,2.0239599999999998
1476,1478,146177-62-0,n1c(N)n(c3c1c2nc(c(nc2c(c3C)C)C)C)C,Training,1,1,98,0.6690215655597974,69.62,77.17040000000001,2.666371111771827,829.3156160850594,255.32499999999996,2.3323800000000006
1477,1479,146177-63-1,n2c(N)n(c3ccc1nc(c(nc1c23)c4ccccc4)c5ccccc5)C,Training,0,1,130,0.5105872860631943,69.62,109.09440000000001,1.8978065795920764,1274.3589214100787,351.41300000000007,4.432700000000002
1478,1480,146177-64-2,n1cc(nc3c1c(cc2c3(nc(N)n2C))C)c4ccccc4,Training,1,1,108,0.5843848863455381,69.62,88.3954,2.0986665764939403,1002.0925122999955,289.342,3.0741200000000015
1479,1481,146177-65-3,n1cc(nc2c1c3nc(N)n(c3(cc2C))C)c4ccccc4,Training,1,1,108,0.5843848863455381,69.62,88.3954,2.0527933514860575,1002.0925122999955,289.342,3.0741200000000015
1480,1482,146-22-5,O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-],Training,0,1,104,0.6771088741597446,84.6,78.67410000000002,2.198099775373001,754.0140888404637,281.271,2.3843000000000005
1481,1483,14625-58-2,n1c(oc2ccccc12)c3cccc(c3)C,Training,0,0,78,0.6088199043422198,26.03,64.18200000000003,2.188768834307986,606.7853140522719,209.248,3.8032200000000023
1482,1484,14628-90-1,O=C1C=CC(=CC=C1(OC))[N+](=O)[O-],Training,1,0,68,0.502984442746451,69.44,45.91840000000001,3.3150055762649675,388.24010037223206,181.147,0.9636
1483,1485,1465-25-4,NCCNc2cccc1ccccc12,Training,1,0,72,0.7708911563863441,38.05,61.49210000000002,2.4297472261299626,418.0961725957642,186.25799999999998,2.2104
1484,1486,146-56-5,FC(F)(F)c1ccc3c(c1)N(c2ccccc2S3)CCCN4CCN(CCO)CC4,Training,0,0,162,0.7278115473639661,29.950000000000003,113.59780000000006,1.4716669756319087,868.9465296058858,437.5310000000004,4.308100000000004
1485,1487,146-59-8,n2c1ccc(OC)cc1c(NCCCN(CC)CCCl)c3ccc(cc23)Cl,Training,1,1,144,0.2928593664358786,37.39,116.75170000000003,1.8993904218019497,916.7017997337709,406.3570000000001,5.412700000000005
1486,1488,146683-80-9,O2C3c4cc5ccccc5(cc4(c1c(cccc1C23)C)),Training,1,1,96,0.5201339718934308,12.53,80.68800000000005,1.9158545926580504,862.7692903384003,258.31999999999994,4.941220000000003
1487,1489,1466-88-2,O=CC=Cc1ccccc1[N+](=O)[O-],Training,1,1,66,0.30589552850747875,60.209999999999994,48.19440000000001,3.112427326287727,357.6323762499241,177.15899999999996,1.8069000000000002
1488,1490,146724-31-4,OCc2cc3ccc1cccnc1c3([nH]2),Training,0,1,74,0.6294133038191451,48.910000000000004,59.52250000000003,2.4732188463629114,627.6405121546441,198.225,2.2083999999999997
1489,1491,146724-32-5,O=C(OC)c2cc3ccc1cccnc1c3([nH]2),Training,0,0,84,0.6484360605266297,54.98,64.93920000000003,2.3476254273233743,715.5895287465975,226.23499999999999,2.5027
1490,1492,1467-79-4,N#CN(C)C,Training,0,0,28,0.2967543325075944,27.03,19.299999999999997,2.939447246323328,50.40362799390803,70.095,0.029079999999999995
1491,1493,146795-26-8,O=C(Nc1ccc(OC)cc1)c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6882849299438668,81.47,71.92060000000001,2.084461741134886,606.4468736034538,278.289,2.917200000000001
1492,1494,146795-27-9,O=C(Nc1cccc(OC)c1)c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6882849299438668,81.47,71.92060000000001,2.12956962083898,623.6968736034538,278.289,2.917200000000001
1493,1495,146795-28-0,O=C(Nc1ccccc1(OC))c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6882849299438668,81.47,71.92060000000002,2.1800772408267624,623.6968736034538,278.28899999999993,2.917200000000001
1494,1496,146795-29-1,O=C(Nc1ccc(cc1)C)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.681462914469437,72.24,70.10560000000001,2.1128987724323425,589.6249207721687,262.28999999999996,3.2170200000000015
1495,1497,146795-30-4,O=C(Nc1cccc(c1)C)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.681462914469437,72.24,70.10560000000001,2.1398737408792936,606.8749207721686,262.28999999999996,3.2170200000000015
1496,1498,146795-31-5,O=C(Nc1ccccc1C)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.681462914469437,72.24,70.10560000000001,2.1698264026687077,606.8749207721686,262.28999999999996,3.2170200000000015
1497,1499,146795-32-6,O=C(Nc1cccc(c1)CC)c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6860925971765544,72.24,74.74660000000002,2.12956962083898,621.85581977411,276.31699999999995,3.4710000000000027
1498,1500,146795-33-7,O=C(Nc1ccccc1CC)c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6860925971765544,72.24,74.74660000000002,2.1800772408267624,621.85581977411,276.31699999999995,3.4710000000000027
1499,1501,146795-34-8,O=C(Nc1ccccc1)c2cc([N+](=O)[O-])sc2,Training,1,1,86,0.6700840464841774,72.24,65.36860000000001,2.121458276215412,550.8540035355103,248.26299999999998,2.9086000000000016
1500,1502,146795-35-9,O=C(Nc1ccc(F)cc1)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6850957092946555,72.24,65.32660000000001,2.1128987724323425,594.5907229758122,266.253,3.0477000000000016
1501,1503,146795-36-0,O=C(Nc1cccc(F)c1)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6850957092946555,72.24,65.32660000000001,2.1398737408792936,611.8407229758121,266.253,3.0477000000000007
1502,1504,146795-37-1,O=C(Nc1ccccc1(F))c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6850957092946555,72.24,65.32660000000001,2.1698264026687077,611.8407229758121,266.25299999999993,3.0477000000000007
1503,1505,146795-38-2,O=C(Nc1ccc(cc1)Cl)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6908351963967999,72.24,70.37860000000002,2.1128987724323425,594.5907229758122,282.70799999999997,3.562000000000001
1504,1506,146795-39-3,O=C(Nc1cccc(c1)Cl)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6908351963967999,72.24,70.37860000000002,2.1398737408792936,611.8407229758121,282.70799999999997,3.562000000000001
1505,1507,146795-40-6,O=C(Nc1ccccc1Cl)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6908351963967999,72.24,70.37860000000002,2.1698264026687077,611.8407229758121,282.70799999999997,3.562000000000001
1506,1508,146795-41-7,O=C(Nc1ccc(cc1)Br)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6904244426929917,72.24,73.0686,2.1128987724323425,594.5907229758122,327.159,3.671100000000001
1507,1509,146795-42-8,O=C(Nc1cccc(c1)Br)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6904244426929917,72.24,73.0686,2.1398737408792936,611.8407229758121,327.159,3.671100000000001
1508,1510,146795-43-9,O=C(Nc1ccccc1Br)c2cc([N+](=O)[O-])sc2,Training,1,1,92,0.6904244426929917,72.24,73.0686,2.1698264026687077,611.8407229758121,327.159,3.671100000000001
1509,1511,146795-44-0,O=C(Nc1ccc(cc1)[N+](=O)[O-])c2cc([N+](=O)[O-])sc2,Training,1,1,102,0.6869160820096621,115.38,72.02300000000001,2.1011231101732784,679.6219730332184,293.25999999999993,2.8168000000000015
1510,1512,146795-45-1,O=C(Nc1cccc(c1)[N+](=O)[O-])c2cc([N+](=O)[O-])sc2,Training,1,1,102,0.6869160820096621,115.38,72.02300000000001,2.1622001356866005,696.8719730332183,293.25999999999993,2.8168000000000015
1511,1513,146795-46-2,O=C(Nc1ccccc1[N+](=O)[O-])c2cc([N+](=O)[O-])sc2,Training,1,1,102,0.6869160820096621,115.38,72.02300000000001,2.2314491496988715,696.8719730332183,293.25999999999993,2.8168000000000015
1512,1514,146795-48-4,O=C(c1cc([N+](=O)[O-])sc1)N(c2ccccc2)C,Training,1,1,92,0.6307001279435109,63.449999999999996,70.14890000000003,2.2295202870901183,580.0182758749165,262.29,2.932900000000001
1513,1515,146818-20-4,O=C(Nc1ccc(cc1)CC)c2cc([N+](=O)[O-])sc2,Training,1,1,98,0.6860925971765544,72.24,74.74660000000002,2.0844617411348865,604.60581977411,276.31699999999995,3.4710000000000027
1514,1516,1468-95-7,OCc2c3ccccc3(cc1ccccc12),Training,1,1,78,0.6068392074529543,20.23,67.37680000000003,2.562614287594416,601.7040048216327,208.26,3.4853000000000014
1515,1517,14691-88-4,ON1C(C)(C)CC(N)CC1(C)C,Training,1,0,72,0.5797175868157824,49.489999999999995,48.99290000000002,2.835521890302059,159.36734879116756,172.272,1.3559
1516,1518,14692-41-2,n1cccc3c1ccc2c3(ncn2C),Training,1,1,68,0.5341430205837688,30.71,56.015000000000015,2.6140649160081972,610.0317173319993,183.21399999999997,2.1214999999999997
1517,1519,14698-29-4,O=C(O)C1=CN(c2cc3OCOc3(cc2(C1(=O))))CC,Training,1,1,98,0.8847688106737668,77.75999999999999,66.96430000000001,2.429100337665146,746.7624788594738,261.23299999999995,1.4483
1518,1520,14703-71-0,O=[N+]([O-])c1c(O)cccc1(N),Training,0,0,58,0.3566686028760262,89.39,39.17360000000001,3.318913173486669,277.6289117242989,154.12499999999997,0.8826
1519,1521,147151-61-9,O=C(OC4CCC2(C)(C(CCC1C3CCC(=O)NC3(C)(CCC12))C4))C=Cc5cccc(c5)N(CCCl)CCCl,Training,1,1,214,0.21035781449651525,58.64000000000001,159.17669999999967,1.1799855653605953,1073.248766178354,575.6210000000001,6.806900000000008
1520,1522,147151-64-2,O=C(OC2CCC3C4CCC1=CC(=O)NCCC1(C)C4(CCC23(C)))C=Cc5cccc(c5)N(CCCl)CCCl,Training,0,1,212,0.21682197650135296,58.64000000000001,159.10469999999964,1.2478122770622961,1130.1657980464936,573.6050000000001,6.584500000000007
1521,1523,147151-67-5,O=C(OC3CC2=CCC1C4CCC(=O)NC4(C)(CCC1C2(C)CC3))C=Cc5cccc(c5)N(CCCl)CCCl,Training,1,1,212,0.16228901199680718,58.64000000000001,159.15269999999964,1.2076779614288886,1130.1657980464936,573.6050000000001,6.727000000000008
1522,1524,147-24-0,O(CCN(C)C)C(c1ccccc1)c2ccccc2,Training,0,0,100,0.784550440095116,12.47,79.23300000000006,2.1446055624492186,427.63544259070466,255.36100000000002,3.3542000000000023
1523,1525,147293-13-8,n2cccc3ccc1c(nc(N)n1C)c23,Training,1,1,74,0.5978088445050177,56.73,60.427400000000006,2.600988463864526,654.0413933819901,198.22899999999996,1.7036999999999998
1524,1526,147293-14-9,n2ccc3ccc1c(nc(N)n1C)c3(c2),Training,1,1,74,0.5978088445050178,56.73,60.42740000000001,2.600988463864526,654.0413933819901,198.22899999999998,1.7036999999999998
1525,1527,147293-15-0,n1ccc2c3nc(N)n(c3(ccc2(c1)))C,Training,1,1,74,0.5978088445050178,56.73,60.42740000000002,2.6009884638645255,654.0413933819901,198.229,1.7036999999999998
1526,1528,147318-81-8,O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C(=O)N2CSCC2(C(=O)NC(C)(C)C))CSC)COc3cccc4cnccc34,Training,0,0,246,0.21557795460503137,149.95999999999998,181.48889999999957,1.4576157281011268,1513.9135119602172,667.8540000000003,2.3660000000000005
1527,1529,147-47-7,c1ccc2c(c1)NC(C=C2C)(C)C,Training,0,0,68,0.6344286770888338,12.03,57.79470000000003,2.5497488306977703,361.1421555222323,173.25899999999996,3.2940000000000014
1528,1530,1477-42-5,n1c(N)sc2cccc(c12)C,Training,0,1,56,0.6478348406982907,38.91,48.769400000000005,2.9003583079088235,391.8914302020468,164.23299999999998,2.1869199999999998
1529,1531,1477-55-0,NCc1cccc(c1)CN,Training,0,0,54,0.6253132172200817,52.04,42.224800000000016,2.8711457287957725,188.91749419417292,136.19799999999995,0.604
1530,1532,147974-61-6,O=C(c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)C)C,Training,1,1,108,0.6665721257588407,86.18,84.52380000000002,2.3434063441292183,659.2252018546907,282.343,2.8470000000000013
1531,1533,148021-80-1,O=C3c2ccc1c4C=CC(O)C(O)c4(ccc1c2CC3),Training,1,1,100,0.7694424149097111,57.53,76.60010000000001,2.0441828950364873,773.3890452824267,266.296,2.3898
1532,1534,148174-23-6,O=C(N=C2c1ccccc1N(C(=O)CCCl)S2)CCCl,Training,0,1,106,0.8088402376509748,51.43,81.68550000000003,2.565740833757991,705.7042225682029,331.22400000000005,3.028100000000002
1533,1535,148174-24-7,O=C(N=C2c1ccccc1N(C(=O)CCCCl)S2)CCCCl,Training,0,1,118,0.7367873031775998,51.43,90.91950000000003,2.4133023119425987,736.4628288605,359.278,3.8083000000000027
1534,1536,148193-29-7,n3cc2cccc(OCC1OC1)c2s3,Training,1,1,72,0.7225493112983317,34.65,54.85500000000002,1.8935585451308745,450.0736536922578,207.254,2.0739
1535,1537,148193-30-0,n2c(c1cc(N)ccc1s2)Cl,Training,1,1,56,0.639482602551298,38.91,49.04240000000001,2.8730859234238983,396.23994574764356,184.65099999999998,2.5319000000000003
1536,1538,148193-31-1,n2c(c1cccc(N)c1s2)Cl,Training,1,1,56,0.639482602551298,38.91,49.04240000000001,2.941490232177503,396.2399457476436,184.65099999999998,2.5319000000000003
1537,1539,148193-32-2,O=[N+]([O-])c1ccc2c(nsc2(c1))OC,Training,1,1,72,0.5626673388952586,65.26,52.82640000000003,2.627443517560262,494.29209068966935,210.21399999999997,2.2131
1538,1540,148193-33-3,n2c(OC)c1ccc(N)cc1s2,Training,1,1,62,0.6815523127175505,48.14,50.58440000000002,2.7269901784620787,410.3501069254241,180.232,1.8871
1539,1541,148193-34-4,n3c(OC)c2cc(OCC1OC1)ccc2s3,Training,1,1,84,0.7635921569968548,43.88,61.407000000000025,1.8659266680718272,506.8990260763053,237.28,2.0825
1540,1542,148193-35-5,n3c(OC)c2ccc(OCC1OC1)cc2s3,Training,1,1,84,0.7635921569968548,43.88,61.407000000000025,1.8378723305297313,506.8990260763053,237.27999999999997,2.0825
1541,1543,148193-36-6,n3c(OC)c2cccc(OCC1OC1)c2s3,Training,1,1,84,0.7635921569968548,43.88,61.40700000000004,1.9288645310078874,506.8990260763053,237.27999999999994,2.0825
1542,1544,148193-37-7,O=C1NSc2cc(N)ccc12,Training,0,0,56,0.5770324516731969,58.879999999999995,46.85810000000001,2.9664750241250126,442.88245407860506,166.20499999999998,1.1718
1543,1545,148193-38-8,O=C3c2ccc(OCC1OC1)cc2SN3CC4OC4,Training,1,0,100,0.7727115448815811,56.29,71.06000000000003,1.6130726911176303,668.8233205657455,279.317,1.2393999999999998
1544,1546,148317-76-4,O=C2c1ccccc1C3=C2c4ccccc4(C(=O)N3CCNCCO),Training,0,1,126,0.546044366754328,71.33,97.03200000000004,1.9787281867879778,1036.780979836882,334.3750000000001,1.7948
1545,1547,1484-12-4,c1ccc3c(c1)c2ccccc2n3C,Training,1,1,68,0.5010145222980148,4.93,60.42500000000003,2.6885238843864836,551.4846363033388,181.23799999999997,3.331500000000002
1546,1548,148-53-8,O=Cc1cccc(OC)c1(O),Training,0,0,58,0.6477438574453785,46.53,40.046300000000016,3.195435194253712,268.03972257956417,152.14899999999997,1.2132999999999998
1547,1549,14861-17-7,O(c1ccc(N)cc1)c2ccc(cc2Cl)Cl,Training,1,1,82,0.8074181641013488,35.25,67.39040000000001,2.2338171177404904,496.8719889797811,254.116,4.3679000000000014
1548,1550,148-65-2,n1ccccc1N(Cc2ccc(Cl)s2)CCN(C)C,Training,0,0,102,0.8144411549958077,19.370000000000005,83.17000000000004,2.096666878106475,498.40200086647474,295.83900000000006,3.364700000000002
1549,1551,148-79-8,n1cscc1c2nc3ccccc3([nH]2),Training,1,1,68,0.6572828314318542,41.57,57.20170000000002,2.244094775249905,520.5285963600785,201.25400000000002,2.6864
1550,1552,1488-21-7,O1C23(C=CC=CC13(CCC2)),Training,1,0,52,0.46012113287452433,12.53,38.678000000000004,2.1342692852308307,217.11282127922965,134.178,1.8041
1551,1553,148-82-3,O=C(O)C(N)Cc1ccc(cc1)N(CCCl)CCCl,Training,1,1,106,0.720239222897486,66.55999999999999,79.41020000000005,2.7067949179355035,392.1346196779266,305.20500000000004,1.9249999999999996
1552,1554,14882-94-1,O=C1Oc2cc3OC(Cc3(cc2(C=C1C(C=C)(C)C)))C(OC(=O)C)(C)C,Training,0,1,138,0.47212547637050095,65.74000000000001,99.67200000000005,2.0230067854775933,948.7631544789208,356.4180000000001,3.9018000000000024
1553,1555,14901-07-6,O=C(C=CC1=C(C)CCCC1(C)C)C,Training,0,0,78,0.6101503454772369,17.07,60.15300000000004,2.96127747123545,292.35742381695854,192.302,3.6582000000000026
1554,1556,149022-16-2,Oc1ccc2c(c1)[nH]c3c(nccc23)C,Training,1,1,74,0.5831173613840934,48.91,60.001500000000014,2.569945350412583,655.0755911783466,198.225,2.7301200000000003
1555,1557,149127-56-0,OOC(N=NC)(C)C,Training,1,1,48,0.3372151941909752,54.18,28.572799999999987,3.7141365611929857,90.03910001730776,118.13599999999998,1.2941
1556,1558,149127-57-1,OOC(N=NCC)(C)C,Training,0,1,54,0.360588689832148,54.18,33.18979999999999,3.6996952491541264,101.13111721021241,132.16299999999998,1.6842
1557,1559,149127-58-2,OOC(N=NCCC)(C)C,Training,1,1,60,0.37473649643461066,54.18,37.8068,3.6302496935437243,112.3154437621596,146.19,2.0743
1558,1560,14919-77-8,O=C(NNCc1ccc(O)c(O)c1(O))C(N)CO,Training,1,1,100,0.24400755497559506,148.07,61.48000000000002,2.548568974159402,437.7664825155729,257.246,-1.7562000000000006
1559,1561,14925-39-4,O=CC(=C)Br,Training,1,1,28,0.38814676754923916,17.07,24.130999999999997,3.204805417886435,57.91340299823497,134.95999999999998,1.0939
1560,1562,149-32-6,OCC(O)C(O)CO,Training,0,0,50,0.338933418507044,80.92,26.18519999999999,3.292478156075495,48.0,122.11999999999999,-2.3071999999999995
1561,1563,149396-88-3,O=[N+]([O-])c1cnc(n1C)C(O)c2cc(OC)cc(c2(O))C(C)(C)C,Training,1,0,130,0.6555577547599837,110.65,87.28300000000003,2.611305903119354,776.7505636482674,335.3600000000001,2.4217000000000004
1562,1564,149396-89-4,O=[N+]([O-])c1cnc(n1C)C(O)c2cc(cc(c2(O))C(C)(C)C)C(C)(C)C,Training,0,0,142,0.6408380263792417,101.42,99.43100000000005,2.6997009005102774,841.6898438996678,361.4420000000002,3.710600000000002
1563,1565,149396-90-7,O=[N+]([O-])c1cnc(n1C)C(O)c2cc(cc(c2(O))C(C)(C)C)C,Training,0,0,124,0.6688002251974927,101.42,85.46800000000003,2.5832019636463937,759.4163328709396,319.3610000000001,2.721520000000001
1564,1566,149396-91-8,O=[N+]([O-])c1cnc(n1C)C(O)c2c(O)c(ccc2C)C(C)(C)C,Training,0,0,124,0.6688002251974927,101.42,85.46800000000003,2.6011814387956744,759.4163328709396,319.3610000000001,2.721520000000001
1565,1567,149418-41-7,O=C1OCC(=C1Br)Br,Training,1,1,44,0.6019363352718591,26.3,35.839,2.8648876586152836,161.42124551085627,241.86599999999999,1.5446
1566,1568,14953-62-9,O=[N+]([O-])c2[nH]cnc2(c1ccccc1),Training,1,1,70,0.5795171757015773,71.82,50.67810000000002,2.522989098837681,450.090443367725,189.17400000000004,1.9848999999999999
1567,1569,14953-63-0,O=[N+]([O-])c1c(ncn1C)c2ccccc2,Training,1,1,76,0.5535471513966052,60.96,55.29840000000002,2.5924539204507857,490.6235375029438,203.20100000000002,1.9952999999999999
1568,1570,149573-80-8,O=Nn1cnc(c1)CC(=O)NO,Training,1,1,64,0.3613872093866969,96.58,37.0532,2.6341744596807466,294.63836858050365,170.12800000000001,-0.5395000000000003
1569,1571,149862-55-5,n2c1ccccc1c(NCCCC)s2,Training,0,0,74,0.7742670837981703,24.92,63.01770000000003,2.1670908071296395,408.33466552272984,206.31399999999996,3.508300000000002
1570,1572,149862-56-6,n2c1ccccc1c(NCCCCC)s2,Training,0,0,80,0.7729718492348818,24.92,67.63470000000004,2.017150386257655,422.2342701321014,220.34099999999995,3.8984000000000023
1571,1573,149862-57-7,n2c1ccccc1c(NCCC(C)C)s2,Training,0,0,80,0.8483703562033346,24.92,67.56470000000003,2.0795958393709766,433.8696692668343,220.34099999999998,3.7543000000000024
1572,1574,149-91-7,O=C(O)c1cc(O)c(O)c(O)c1,Training,0,0,64,0.45988822950048275,97.99000000000001,38.39570000000001,3.306535412749064,307.56377472599723,170.11999999999998,0.5015999999999998
1573,1575,149922-82-7,c1ccc5c(c1)cc4c3c5(ccc2cccc(c23)C4Cl),Training,1,1,94,0.28124067596933583,0.0,86.65600000000002,2.1679668275757997,1013.4296448620271,274.75,5.787800000000003
1574,1576,14992-81-5,C=Cc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,0,70,0.46262600559316364,0.0,61.58300000000001,3.6578071781815327,340.2825150477956,276.377,5.5966000000000005
1575,1577,1499-54-3,O=C(NCC(=O)NO)c1ccccc1,Training,1,1,74,0.4649401214591356,78.43,48.704400000000014,2.477088871072,324.088768546336,194.19000000000003,-0.07820000000000027
1576,1578,149996-82-7,O=NN(C=O)CC,Training,1,1,40,0.2890047582363909,49.74,24.23899999999999,3.355805391901801,65.33515884998701,102.093,0.1461
1577,1579,150-13-0,O=C(O)c1ccc(N)cc1,Training,0,0,52,0.5665891872452881,63.31999999999999,37.813700000000004,3.003400684579818,240.2879489264805,137.138,0.9670000000000001
1578,1580,150147-09-4,OCCN(c2ncc(N=Nc1ccc(cc1)N(CCO)CCO)cc2)CCO,Training,0,0,152,0.4003404509961658,125.01,107.62420000000004,2.0247165982218314,635.7688538696674,389.4560000000002,1.0789999999999993
1579,1581,150-30-1,O=C(O)C(N)Cc1ccccc1,Training,0,0,64,0.6904627990029388,63.31999999999999,45.75720000000002,2.5846040823975205,258.4908622767174,165.192,0.6409999999999995
1580,1582,150366-18-0,N#CCCC(O)c2nc1ccc(cc1s2)N3C(=O)OC(COC)C3,Training,0,1,126,0.8627647459636777,95.68,88.91780000000003,1.8125997744743998,785.2107705919142,347.3960000000002,2.60508
1581,1583,1503-91-9,O=C(N(O)c1ccc(cc1)Cl)C,Training,0,0,64,0.5377173648555731,40.540000000000006,46.39850000000002,2.8925610901856844,283.6142639365964,185.60999999999999,2.0820999999999996
1582,1584,150445-96-8,O=[N+]([O-])c4ccc2c(nc(C=NOCc1ccccc1[N+](=O)[O-])n2Cc3ccccc3)c4,Training,1,0,160,0.23041499305821053,125.69000000000003,117.41080000000002,1.6223163393029694,1317.0530968646622,431.4080000000002,4.451700000000003
1583,1585,150445-97-9,O=[N+]([O-])c1cccc(c1)CON=Cc3nc2cc(ccc2n3Cc4ccc(cc4)Cl)[N+](=O)[O-],Training,0,1,166,0.20212874147865367,125.69000000000003,122.42080000000003,1.6021714201913053,1367.6217237199266,465.8530000000001,5.105100000000005
1584,1586,150445-98-0,O=[N+]([O-])c4ccc2c(nc(C=NOCc1ccccc1[N+](=O)[O-])n2Cc3ccc(cc3Cl)Cl)c4,Training,1,0,172,0.1720958233343597,125.69000000000003,127.43080000000002,1.6543522634035386,1436.7302555046817,500.29800000000023,5.758500000000003
1585,1587,150445-99-1,O=[N+]([O-])c4ccc2c(nc(C=NOCc1cccc(c1)[N+](=O)[O-])n2Cc3ccc(F)cc3)c4,Training,0,1,166,0.21998128751832935,125.69000000000003,117.36880000000002,1.6021714201913058,1367.6217237199266,449.39800000000014,4.590800000000003
1586,1588,150446-00-7,O=[N+]([O-])c1cccc(c1)CON=Cc3c2cc(ccc2n(c3C)Cc4ccccc4)[N+](=O)[O-],Training,1,0,166,0.20606221617277062,112.80000000000001,124.35280000000003,1.6437912023103387,1362.2997597870763,444.4470000000002,5.365120000000005
1587,1589,150446-01-8,O=[N+]([O-])c1ccc3c(c1)c(C=NOCc2ccc(cc2Cl)Cl)c(n3Cc4ccc(cc4)Cl)C,Training,0,1,168,0.14994344441962243,69.66,132.72839999999994,1.6677306948930388,1365.1349627506959,502.78500000000014,7.417120000000004
1588,1590,150446-02-9,O=[N+]([O-])c1ccc3c(c1)c(C=NOCc2ccc(cc2)Cl)c(n3Cc4ccccc4)C,Training,0,1,156,0.20037445448001379,69.66,122.70840000000001,1.6645524663718125,1248.801075611321,433.8950000000001,6.110320000000005
1589,1591,150446-03-0,O=[N+]([O-])c1cccc(c1)Cn3c4ccc(cc4(c(C=NOCc2ccccc2)c3C))[N+](=O)[O-],Training,1,0,166,0.20606221617277062,112.80000000000001,124.35280000000003,1.7034753836292587,1362.2997597870763,444.4470000000002,5.365120000000005
1590,1592,150446-04-1,O=[N+]([O-])c1ccc2c(c1)c(c(n2Cc3ccccc3)C)Cn4cncc4,Training,1,1,130,0.40262397380153364,65.89,100.20240000000003,1.8783526131037775,1066.3457054868743,346.39000000000004,4.151020000000003
1591,1593,1504-74-1,O=CC=Cc1ccccc1(OC),Training,1,0,62,0.500938838941861,26.3,48.09200000000003,2.960974340860822,289.64498298772276,162.18799999999996,1.9073
1592,1594,150-60-7,c1ccc(cc1)CSSCc2ccccc2,Training,1,0,82,0.5504188095909515,0.0,75.47400000000003,1.6982174709605096,356.0952225964737,246.4,4.768200000000004
1593,1595,150-68-5,O=C(Nc1ccc(cc1)Cl)N(C)C,Training,0,0,70,0.7388016668237095,32.34,54.15770000000002,2.646093538970966,294.9879407824652,198.65299999999996,2.4335000000000004
1594,1596,150-69-6,O=C(N)Nc1ccc(OCC)cc1,Training,0,1,70,0.7411654495143486,64.35000000000001,50.81710000000002,2.6359726406075623,282.1711052507959,180.20699999999997,1.5759000000000003
1595,1597,150-76-5,Oc1ccc(OC)cc1,Training,0,0,48,0.6127725486570803,29.46,34.6588,2.8815558776461354,178.61256853719755,124.13899999999998,1.4008
1596,1598,150-78-7,O(c1ccc(OC)cc1)C,Training,0,0,54,0.6189113153967103,18.46,39.546000000000014,2.7972512629697874,167.91749419417292,138.166,1.7038
1597,1599,15088-70-7,O=C(OCC)CNC(=O)CBr,Training,0,1,64,0.5422503683371357,55.4,43.436700000000016,3.376141118426766,148.76282190103143,224.05399999999997,0.060600000000000265
1598,1600,15104-03-7,O=NN1CCC(C)CC1,Training,1,1,52,0.4998709700388202,32.67,35.766,2.255115324010933,97.23098268032228,128.17499999999998,1.3997
1599,1601,15110-74-4,O=[N+]([O-])c2ccc3c1c(cccc1Cc3(c2))[N+](=O)[O-],Training,1,1,94,0.520386281365871,86.28,67.99280000000002,2.225147451632783,724.5783106971867,256.217,3.074200000000001
1600,1602,151109-62-5,O=C3c2cc(c1c4C=CC(O)C(O)c4(ccc1c2CC3))C(F)(F)F,Training,1,1,124,0.7762054158222167,57.53,81.60210000000002,2.1577936673819247,912.0905436004631,334.293,3.4086000000000007
1601,1603,151-18-8,N#CCCN,Training,0,0,28,0.4664303712842974,49.81,19.2844,2.483699570591265,43.344977967946406,70.095,-0.14122
1602,1604,15121-84-3,O=[N+]([O-])c1ccccc1CCO,Training,1,1,64,0.5417475266576313,63.370000000000005,43.886200000000024,2.9976300631078683,285.3863912728923,167.16399999999996,1.1296
1603,1605,15131-84-7,O3C4c5ccccc5(c2ccc1ccccc1c2C34),Training,1,1,90,0.525011143629999,12.53,75.95100000000004,1.9395601511469522,818.7881607391033,244.293,4.632800000000003
1604,1606,1513-65-1,Fc1nc(F)ccc1,Training,0,0,42,0.46499899164539066,12.89,24.153,3.077660437970554,170.2884734445621,115.08199999999998,1.3598
1605,1607,151378-32-4,OC2c5cccc4c1c6ccccc6(ccc1C3(OC3(C2(O)))(c45)),Training,1,1,112,0.6278749006091012,52.989999999999995,86.00360000000003,1.8120218810233373,1008.9394614841586,302.329,2.870500000000003
1606,1608,151378-34-6,OC6c4ccc3c2cccc1cccc(c12)c3c4C5OC5C6(O),Training,1,1,112,0.489864650905983,52.989999999999995,86.9586,1.7554264236547859,1001.9345739819951,302.329,3.335000000000003
1607,1609,151455-09-3,O=C(O)c2cc1OCOc1c3c4cc(OC)cc(OC)c4(cc(c23)[N+](=O)[O-]),Training,0,1,138,0.4214291551417849,117.36000000000001,94.29470000000006,2.33474044605542,1137.8450305058102,371.30100000000016,3.3453000000000017
1608,1610,151-56-4,N1CC1,Training,1,0,18,0.36613880903998086,21.94,12.869700000000002,2.25,7.509775004326937,43.068999999999996,-0.4104000000000001
1609,1611,1516-21-8,O=Nc1ccc(OC)cc1,Training,1,1,52,0.5851724886791005,38.66,38.44900000000002,2.895351845489354,217.5526454939854,137.13799999999998,2.0930999999999997
1610,1612,1516-71-8,[N-]=[N+]=Nc2nc1c3ccccc3(ccc1n2C),Training,1,1,82,0.3523088494686262,66.58000000000001,67.02600000000002,2.5069991697201743,765.0076245514706,223.239,3.668300000000002
1611,1613,1516-73-0,[N-]=[N+]=Nc2nc1ccccc1n2C,Training,1,1,64,0.3708419809023367,66.58000000000001,49.52000000000002,2.804076496651331,492.2037372448764,173.17899999999997,2.5151000000000003
1612,1614,1516-74-1,[N-]=[N+]=Nc1nc2ccccc2([nH]1),Training,1,1,58,0.38695161052401317,77.44,44.89970000000001,2.690941225685865,418.5196043478405,159.152,2.5046999999999997
1613,1615,1517-05-1,[N-]=[N+]=NCCO,Training,1,1,34,0.2932581938031057,68.99000000000001,21.098799999999997,2.85600674522422,65.19344939991072,87.082,0.289
1614,1616,151751-83-6,O=NN(C(=O)OCC)CCC=O,Training,1,1,68,0.3492164550066315,76.03999999999999,40.204000000000015,3.8617659653395138,170.93102051518318,174.15599999999998,0.7153
1615,1617,15176-29-1,O=C1NC(=O)N(C=C1CC)C2OC(CO)C(O)C2,Training,0,0,100,0.6258377504628361,104.55000000000001,62.32030000000003,2.3494776591947035,534.970489178027,256.258,-1.2603000000000006
1616,1618,151910-74-6,OC3C=Cc2c4cc5ccc1c(C=CC(O)C1(O))c5(cc4(ccc2C3(O))),Training,0,1,130,0.4719956513719803,80.92,101.4552,1.8069656248550698,1022.7663486075745,346.38200000000006,2.8352000000000026
1617,1619,151910-75-7,OC2C=Cc1c3cc5c(cc3(ccc1C2(O)))c4ccccc4C(O)C5(O),Training,0,1,130,0.5043951772200385,80.92,99.30420000000001,1.8196945641376345,1069.170464333737,346.38200000000006,3.0083000000000024
1618,1620,1520-21-4,C=Cc1ccc(N)cc1,Training,1,1,46,0.5613086802775786,26.02,40.945400000000014,3.0097819477866,198.31254955650078,119.16699999999999,1.9118000000000002
1619,1621,152-18-1,O(C)P(OC)(OC)=S,Training,0,1,50,0.5727084241256473,27.69,35.312,3.7910098125875025,85.68210765868758,156.14299999999997,1.1501
1620,1622,152-20-5,O=P(OC)(OC)SC,Training,0,0,50,0.5829372327177553,35.53,35.1395,3.7910098125875016,85.68210765868758,156.143,1.7502999999999997
1621,1623,1522-92-5,OCC(CBr)(CBr)CBr,Training,1,1,56,0.7857135851919995,20.23,50.90080000000002,3.824684203207495,55.09358392980084,324.83799999999997,2.1498
1622,1624,15254-64-5,c1ccc3c(c1)ccc2cc(cc(c23)C)C,Training,1,1,78,0.4710734601666233,0.0,70.92800000000004,2.5981174015438255,677.9984465766784,206.28799999999995,4.609840000000003
1623,1625,152-84-1,O=C3c5ccccc5(C(=O)c4c(O)c(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))ccc34),Training,0,1,204,0.18553892411207848,212.67,122.43560000000002,1.334310818865824,1231.7333113032673,534.4700000000001,-2.1903999999999995
1624,1626,1528-74-1,O=[N+]([O-])c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],Training,1,1,90,0.6124206955055239,86.28,65.18680000000002,2.308527167558888,534.979404881328,244.206,3.1700000000000017
1625,1627,15299-08-8,c1ccc3c(c1)cc4c2cc(ccc2c5c6ccccc6(cc3c45))C,Training,1,1,116,0.20693231142406437,0.0,108.12700000000004,1.9810360346207099,1339.1508948716862,316.4030000000001,7.102020000000004
1626,1628,153117-10-3,O=NN(CCCC)CC(OCc1ccccc1)CO,Training,1,0,106,0.5213599620609738,62.13000000000001,74.38080000000005,2.373691501443642,345.8041302504847,266.341,2.3476000000000012
1627,1629,153260-24-3,n1c(N)sc2c1C3CCCNC3(CC2),Training,0,1,76,0.6806725049232961,50.94,58.613100000000024,1.9825886605498473,347.13635186398085,209.31799999999996,1.5071
1628,1630,153260-26-5,O=C(Nc3nc2C1=CCCN(CC=C)C1CCc2s3)C,Training,0,1,106,0.8702311557480994,45.230000000000004,82.89070000000004,1.906572845241011,575.6737986181815,289.40399999999994,2.6914000000000007
1629,1631,153260-27-6,n2cccc3c1ncsc1CCc23,Training,0,1,64,0.6336569442599087,25.78,52.75300000000002,2.2994531779351313,447.6903249764533,188.25499999999997,2.3037
1630,1632,153260-28-7,n2cccc3c1nc(N)sc1C(C)(C)Cc23,Training,1,0,82,0.7579329519778534,51.8,66.48740000000002,2.3250340204852336,557.141558026284,231.32399999999998,2.6210000000000013
1631,1633,15356-70-4,OC1CC(C)CCC1(C(C)C),Training,0,0,66,0.6179494584335712,20.23,47.34980000000002,2.437159260034696,120.0411847243922,156.26899999999998,2.4395000000000007
1632,1634,153654-32-1,O=[N+]([O-])c2ccc3[nH]c1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])c3(c2),Training,1,1,116,0.5526443596258548,165.44000000000003,77.43269999999998,2.526067299611121,1023.3343538465563,318.201,2.7513000000000005
1633,1635,153654-33-2,O=[N+]([O-])c1cc3c(cc1(O))[nH]c2ccccc23,Training,1,1,84,0.49604250867203176,79.16,64.12390000000002,2.473765347462536,745.925182405841,228.20700000000002,2.9349
1634,1636,153654-34-3,O=[N+]([O-])c2cc1c3ccccc3([nH]c1c(c2(O))[N+](=O)[O-]),Training,1,1,100,0.5485777223057716,122.30000000000001,70.7783,2.580489505505343,883.5568168275274,273.204,2.8431
1635,1637,153654-35-4,O=[N+]([O-])c2c(O)ccc1c3ccccc3([nH]c12),Training,0,1,84,0.49604250867203176,79.16,64.12390000000003,2.556987846666295,745.925182405841,228.207,2.9349000000000007
1636,1638,153-78-6,Nc2ccc3c1ccccc1Cc3(c2),Training,1,1,68,0.5301091582882801,26.02,59.09640000000002,2.274244663498904,500.33879156140733,181.23799999999997,2.8400000000000007
1637,1639,15386-58-0,O=C2N(c1ccc(c(c1)Cl)Cl)C(=O)CC2,Training,0,0,78,0.7118590099339056,37.38,58.189000000000014,2.407405462958875,429.0485707542534,244.0769999999999,2.6468000000000007
1638,1640,153954-29-1,OCc3cc1ncc(nc1c2nc(N)n(c23)C)C,Training,1,1,92,0.6623737367328514,89.85,68.88220000000001,2.582511394499673,762.0791323777144,243.26999999999998,0.8994199999999999
1639,1641,153-98-0,Oc1ccc2[nH]cc(c2(c1))CCN,Training,0,0,68,0.6468452624532928,62.03999999999999,52.72190000000001,2.576000355142546,419.7820090914246,176.21899999999997,1.3747
1640,1642,154028-32-7,O(c2cccc(C=Cc1ccc(N)cc1)c2)C,Training,1,1,86,0.6410985982688429,35.25,72.77640000000002,2.1638256008867813,514.6999584541678,225.291,3.4478000000000018
1641,1643,15403-45-9,O=C(OC)c1cc(ccc1(N))c2ccc(N)c(c2)C(=O)OC,Training,1,0,114,0.664018092159369,104.64,83.38180000000001,2.5278299487551004,677.4208195249173,300.314,2.0911999999999997
1642,1644,154159-06-5,C2C1C(CCl)(C(Cl)Cl)C(CC1(Cl)Cl)(C(Cl)Cl)C2(Cl)Cl,Training,0,0,112,0.4284053144373024,0.0,88.17200000000001,2.719738475072829,379.1966168974202,448.259,6.576800000000001
1643,1645,154-41-6,OC(c1ccccc1)C(N)C,Training,0,0,60,0.6637111557988821,46.25,45.05120000000002,2.767917781307444,208.06253483771292,151.20899999999995,1.0672000000000001
1644,1646,15444-20-9,O=C1c3nccc4cc(OC)c(OC)c(c2ccccc12)c34,Training,1,1,108,0.5672182950127347,48.42,83.71550000000003,2.275793671199055,931.0087410403206,291.306,3.463400000000002
1645,1647,154-69-8,n1ccccc1N(Cc2ccccc2)CCN(C)C,Training,0,0,100,0.7908033413514379,19.370000000000005,80.28300000000004,2.1023390727063194,467.86742338979684,255.365,2.649800000000001
1646,1648,154-93-8,O=NN(C(=O)NCCCl)CCCl,Training,1,1,70,0.4236058600444414,61.77,47.339700000000015,3.76615173955013,155.62875863456514,214.052,1.157
1647,1649,155014-05-4,Fc1cnc2cccc(N)c2(c1),Training,1,1,60,0.601154234546762,38.91,46.113400000000006,2.8771445584268402,425.7980911891212,162.16699999999994,1.9561
1648,1650,155014-06-5,O=C(Nc2cccc1cc(F)cnc12)C,Training,1,1,76,0.7741289163798877,41.99,56.004700000000014,2.6023705288305456,524.9768903137901,204.20399999999995,2.3323
1649,1651,155-09-9,NC2CC2(c1ccccc1),Training,0,0,52,0.6169364851642573,26.02,41.775400000000026,2.2038147347065578,217.42969243757128,133.194,1.5011999999999999
1650,1652,1551-44-6,O=C(OC1CCCCC1)CCC,Training,0,0,70,0.6085520277708585,26.3,47.87300000000003,2.1520380845200338,136.77400566229178,170.25199999999998,2.6624000000000008
1651,1653,155144-64-2,O=C1C=C3N(C(=O)N1(O))c2cc(F)c(cc2N3C4CC4)c5cc(nc(c5)C)C,Training,1,1,142,0.5423989723070296,81.52999999999999,101.5415,1.932293560150217,1389.2370890535333,380.3790000000002,2.806040000000001
1652,1654,155164-57-1,O=C1C(=C(C=NN1S(=O)(=O)c2ccccc2)Cl)Cl,Training,0,0,94,0.8479364015466342,69.03,67.54280000000003,2.7101062081692384,741.4632634711622,305.14200000000005,1.7871000000000001
1653,1655,155164-58-2,O=C1C(=C(C=NN1S(=O)(=O)c2ccc(cc2)C)Cl)Cl,Training,0,0,100,0.8498499916703516,69.03,72.27980000000002,2.6730324048897773,782.5778640065146,319.169,2.09552
1654,1656,155164-59-3,O=C1C(=C(C=NN1S(=O)(=O)c2ccc(OC)cc2)Cl)Cl,Training,0,0,106,0.8545874260094879,78.26,74.09480000000003,2.6056154785880037,800.1631043939726,335.168,1.7957
1655,1657,155164-60-6,O=C1C(=C(C=NN1S(=O)(=O)c2ccc(cc2)Cl)Cl)Cl,Training,0,0,100,0.8424657155781998,69.03,72.55280000000002,2.6730324048897773,784.6574433604877,339.587,2.440500000000001
1656,1658,155164-62-8,O=C1C(=C(C=NN1S(=O)(=O)c2ccc(cc2Cl)Cl)Cl)Cl,Training,0,0,106,0.8104718225829067,69.03,77.56280000000001,2.7398935029262734,848.0665882965243,374.0319999999999,3.0939000000000005
1657,1659,155164-63-9,O=C1C(=C(C=NN1C(=O)C)Cl)Cl,Training,0,0,64,0.6418480006161985,51.96,44.81750000000001,3.474012470928761,385.62474216645916,207.016,1.2101999999999997
1658,1660,155164-64-0,O=C1C(=C(C=NN1C(=O)CC)Cl)Cl,Training,0,0,70,0.7230779876698211,51.96,49.434500000000014,3.348883004408849,399.96928263327317,221.04299999999998,1.6002999999999998
1659,1661,155164-65-1,O=C1C(=C(C=NN1C(=O)CCCC)Cl)Cl,Training,0,0,82,0.8257893214054456,51.96,58.66850000000002,3.0090433954142357,428.6107878340686,249.09699999999995,2.3805000000000005
1660,1662,155164-66-2,O=C(c1ccccc1)N2N=CC(=C(C2(=O))Cl)Cl,Training,0,0,86,0.7972690756524218,51.96,64.68750000000001,2.533512477684777,623.1137119439932,269.087,2.2386
1661,1663,155164-67-3,O=C(c1ccc(cc1)C)N2N=CC(=C(C2(=O))Cl)Cl,Training,0,0,92,0.8077641746310545,51.96,69.42450000000001,2.500637962418539,662.7678950436214,283.114,2.5470200000000007
1662,1664,155164-68-4,O=C(c1ccc(OC)cc1)N2N=CC(=C(C2(=O))Cl)Cl,Training,0,0,98,0.852992496510883,61.190000000000005,71.2395,2.4403622272494014,680.3641181475048,299.11299999999994,2.2472000000000003
1663,1665,1552-42-7,O=C3OC(c1ccc(cc1)N(C)C)(c2ccc(cc2)N(C)C)c4ccc(cc34)N(C)C,Training,0,0,160,0.5793354323979134,36.02,127.60450000000007,1.943937494316185,1049.00092584787,415.53700000000015,4.346900000000004
1664,1666,155379-81-0,O=[N+]([O-])c1cc(N)cc(c1(N))C(C)C,Training,0,1,76,0.42754273424040024,95.17999999999999,56.01020000000001,3.3958370587724156,374.56497058438725,195.22199999999998,1.8826
1665,1667,155379-82-1,O=[N+]([O-])c1cc(N)cc(c1(N))C,Training,1,1,64,0.37116878927500957,95.17999999999999,46.6582,3.3738590108748685,335.66852769827057,167.16799999999998,1.06762
1666,1668,155379-83-2,O=[N+]([O-])c1c(N)c(cc(N)c1C)C,Training,1,1,70,0.38830895814919625,95.17999999999999,51.39520000000001,3.5551420285916264,347.89215552223243,181.19499999999996,1.37604
1667,1669,15545-48-9,O=C(Nc1ccc(c(c1)Cl)C)N(C)C,Training,0,0,76,0.7629960812555915,32.34,58.89470000000002,2.781208374094021,349.9752768616324,212.67999999999998,2.7419200000000012
1668,1670,1555-94-8,n1cccc2cccc(OCC)c12,Training,0,0,66,0.6960560131512205,22.12,52.912000000000035,2.6138711904545673,406.255515685913,173.21499999999995,2.6335000000000006
1669,1671,155603-50-2,O=C(O)c1ccc(cc1)C(=O)OCC(CC)CCCC,Training,0,0,110,0.735324214511175,63.599999999999994,76.98980000000005,2.509373169377898,436.2950237700708,278.34799999999996,3.7580000000000027
1670,1672,15562-42-2,O=C1c3nccc4cc(OC)c(OC)c(c2cc(OC)ccc12)c34,Training,0,1,120,0.578108451122366,57.650000000000006,90.26750000000004,2.2295066214923676,994.3136138124412,321.33200000000005,3.472000000000002
1671,1673,155798-37-1,n3c1ccccc1c(NCCCCCOc2ccc(cc2)N(CC)CCCl)c4ccccc34,Training,1,1,172,0.1383851935179588,37.39000000000001,142.13369999999986,1.2396045491491234,1108.8337368683485,462.03700000000015,7.114300000000007
1672,1674,156-10-5,O=Nc1ccc(cc1)Nc2ccccc2,Training,1,0,74,0.761274479981212,41.46,61.621700000000025,2.146108592777894,436.9391154828053,198.225,3.828100000000002
1673,1675,156215-58-6,n2c1nc3ccccc3(cc1n(c2N)C),Training,1,1,74,0.5978088445050177,56.730000000000004,60.42740000000002,2.5279983293006647,654.0413933819901,198.22899999999996,1.7037
1674,1676,156243-39-9,n1cc(nc3c1cc2nc(N)n(c2c3C)C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.576065340349989,741.5606544292405,227.27099999999996,1.71554
1675,1677,156243-44-6,n1cc(nc2c1ccc(NC)c2C)C,Training,1,1,72,0.7439142133180788,37.81,58.55870000000002,2.7935163503653833,477.1614928905081,187.24599999999995,2.2883400000000007
1676,1678,15625-89-5,O=C(OCC(COC(=O)C=C)(COC(=O)C=C)CC)C=C,Training,1,0,116,0.3457550445606473,78.9,76.19200000000002,4.872529374632145,364.06624200276315,296.319,1.5703999999999998
1677,1679,1562-94-3,[O-][N+](=Nc1ccc(OC)cc1)c2ccc(OC)cc2,Training,1,1,98,0.47772625073823216,56.89,71.36340000000004,2.2015824825022197,562.2498775885394,258.277,3.629500000000002
1678,1680,1563-66-2,O=C(Oc2cccc1c2(OC(C)(C)C1))NC,Training,0,1,86,0.7897378652008402,47.56,59.93670000000003,2.2980827540382793,426.2720914064313,221.25599999999994,2.1182999999999996
1679,1681,156-43-4,O(c1ccc(N)cc1)CC,Training,1,1,54,0.6290814951669368,35.25,42.02340000000001,2.693803452362809,192.91749419417292,137.18200000000002,1.6675
1680,1682,156-59-2,C(=CCl)Cl,Training,0,1,24,0.4327983643519247,0.0,20.845999999999997,2.549193338482967,19.219280948873624,96.944,1.9352
1681,1683,1565-94-2,O=C(OCC(O)COc1ccc(cc1)C(c2ccc(OCC(O)COC(=O)C(=C)C)cc2)(C)C)C(=C)C,Training,0,0,200,0.29099587386903125,111.52000000000001,139.56159999999994,1.8775878454784611,984.5904139393876,512.5990000000004,3.730500000000003
1682,1684,15687-27-1,O=C(O)C(c1ccc(cc1)CC(C)C)C,Training,0,0,82,0.8215995486924975,37.3,61.03480000000004,2.7590371332701524,324.8941190021566,206.28499999999997,3.0732000000000017
1683,1685,1570-64-5,Oc1ccc(cc1C)Cl,Training,0,0,48,0.5897674587091335,20.23,37.85380000000001,3.1716780304409156,220.15617759993404,142.58499999999998,2.3540200000000002
1684,1686,1571-08-0,O=Cc1ccc(cc1)C(=O)OC,Training,0,0,62,0.4882225439169333,43.370000000000005,43.16900000000002,2.9134866832015853,287.1468869531214,164.15999999999997,1.2856999999999998
1685,1687,15721-02-5,Nc1cc(c(cc1Cl)c2cc(c(N)cc2Cl)Cl)Cl,Training,1,1,94,0.7150669994763804,52.04,80.74279999999999,2.691548107647243,570.4598548726741,322.02199999999993,5.131600000000001
1686,1688,15743-13-2,O=C1C(=C(C(=O)C1(Cl)Cl)Cl)Cl,Training,0,1,60,0.473979920829504,34.14,43.18300000000001,3.2394527050259523,252.20700504797264,233.865,2.0012999999999996
1687,1689,1574-41-0,C=CC=CC,Training,0,0,28,0.41051468223900506,0.0,25.01099999999999,2.924418198172918,42.0,68.119,1.7485
1688,1690,1576-35-8,O=S(=O)(NN)c1ccc(cc1)C,Training,1,0,66,0.509722636886202,72.19,45.68790000000001,3.1423171432689867,355.49769522287335,186.23600000000002,0.1470199999999997
1689,1691,1576-67-6,c2cc1ccc(cc1c3cc(ccc23)C)C,Training,1,1,78,0.4710734601666233,0.0,70.92800000000003,2.5513947289251644,617.2484465766784,206.28799999999995,4.609840000000003
1690,1692,1576-87-0,O=CC=CCC,Training,1,1,34,0.36208456954875373,17.07,25.49499999999999,2.9389363621337683,54.95878455585175,84.11800000000001,1.1515
1691,1693,157730-35-3,n2ccc3cc1c(nc(N)n1C)nc3(c2),Training,1,1,74,0.5881919140557741,69.62,58.2224,2.5279983293006643,655.2662197636901,199.21699999999998,1.0986999999999998
1692,1694,15791-78-3,O=C2c4c(O)ccc(Nc1ccc(cc1)CCO)c4(C(=O)c3c(ccc(O)c23)[N+](=O)[O-]),Training,1,1,156,0.21852061330698502,150.0,110.2475,1.8671628541884566,1249.7045222914696,420.3770000000002,3.0598000000000014
1693,1695,157996-59-3,n2c1ccccc1c(N)c3cc(ccc23)Br,Training,1,1,78,0.6336508476841418,38.91,71.36140000000002,2.5581440319024598,691.8927302408441,273.13300000000004,3.7327000000000012
1694,1696,1582-09-8,O=[N+]([O-])c1cc(cc(c1N(CCC)CCC)[N+](=O)[O-])C(F)(F)F,Training,1,0,128,0.5514127435955852,89.52000000000001,77.54780000000002,3.6993779362256016,563.6129198986837,335.2819999999999,4.148200000000003
1695,1697,15826-37-6,O=C(O)C=3Oc4cccc(OCC(O)COc2cccc1OC(=CC(=O)c12)C(=O)O)c4(C(=O)C=3),Training,0,0,174,0.3454134595698074,173.70999999999998,115.88340000000008,1.490279695479132,1414.7604537129962,468.37000000000023,2.1144999999999996
1696,1698,158321-20-1,O=[N+]([O-])c2c(N)ccc1c3ccccc3([nH]c12),Training,1,1,84,0.3805104475471705,84.94999999999999,66.87150000000003,2.556987846666295,745.925182405841,227.223,2.8115000000000006
1697,1699,158366-45-1,O=C(c1cccn1[N+](=O)[O-])C,Training,1,1,58,0.3580179981620328,65.14,36.82890000000001,3.1577040058576493,274.03096961035277,154.125,0.7304999999999999
1698,1700,158366-46-2,O=C(c1c(cc(n1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C,Training,1,1,90,0.42527413242670115,151.42000000000002,50.137699999999995,3.7316424776811354,498.3039734757017,244.11899999999997,0.5468999999999998
1699,1701,158729-20-5,O=S(=O)(Nc1ccccc1C)c3cccc2cccnc23,Training,0,0,106,0.8064339888988321,59.06,83.73050000000005,2.11215401572838,899.5538564046728,298.367,3.3440200000000013
1700,1702,158729-21-6,O=S(=O)(Nc1cccc(c1)C)c3cccc2cccnc23,Training,0,0,106,0.8064339888988321,59.06,83.73050000000005,2.085327198314397,899.5538564046728,298.367,3.3440200000000013
1701,1703,158729-22-7,O=S(=O)(Nc1ccccc1Cl)c3cccc2cccnc23,Training,0,0,106,0.8009000405152986,59.06,84.00350000000003,2.11215401572838,904.9504974705451,318.785,3.689000000000002
1702,1704,158729-23-8,O=S(=O)(Nc1cccc(c1)Cl)c3cccc2cccnc23,Training,0,0,106,0.8009000405152986,59.06,84.00350000000003,2.085327198314397,904.9504974705451,318.785,3.689000000000002
1703,1705,158729-24-9,O=S(=O)(Nc1ccc(cc1)Cl)c3cccc2cccnc23,Training,0,0,106,0.8009000405152986,59.06,84.00350000000003,2.06086496811198,887.7004974705451,318.785,3.689000000000002
1704,1706,158729-25-0,O=[N+]([O-])c1cccc(c1)NS(=O)(=O)c3cccc2cccnc23,Training,0,0,116,0.5853969178861834,102.2,85.64790000000004,2.0463398253584337,997.0344394521051,329.33700000000005,2.9438000000000004
1705,1707,158729-27-2,O=S(=O)(Nc1ccc(cc1Cl)Cl)c3cccc2cccnc23,Training,0,0,112,0.7619218206033775,59.06,89.01350000000001,2.0880353778593306,953.418604748688,353.2300000000001,4.342400000000002
1706,1708,158729-28-3,O=S(=O)(Nc1ccc(c(c1)Cl)Cl)c3cccc2cccnc23,Training,0,0,112,0.7619218206033775,59.06,89.01350000000001,2.0650942057866986,953.418604748688,353.2300000000001,4.342400000000002
1707,1709,158729-29-4,O=S(=O)(Nc1cc(cc(c1)Cl)Cl)c3cccc2cccnc23,Training,0,0,112,0.7619218206033775,59.06,89.01350000000001,2.0861837469388873,933.1686047486879,353.2300000000001,4.342400000000002
1708,1710,158729-30-7,O=[N+]([O-])c1cc(ccc1Cl)NS(=O)(=O)c3cccc2cccnc23,Training,0,0,122,0.563215122063041,102.2,90.65790000000001,2.056960209178461,1048.2734495008947,363.78200000000004,3.597200000000001
1709,1711,158729-31-8,O=S(=O)(NCCN(C)C)c2cccc1cccnc12,Training,0,0,102,0.8892205770139097,62.300000000000004,75.48550000000003,2.3259689793359697,663.1475941830165,279.36500000000007,1.074699999999999
1710,1712,158729-32-9,O=S(=O)(NO)c2cccc1cccnc12,Training,0,0,78,0.7427204814864397,79.29,53.85100000000001,2.8309595827487204,589.8338755988527,224.241,0.9022999999999999
1711,1713,159092-66-7,O=[N+]([O-])c3cccc2c3(ccc1cccc(c12)[N+](=O)[O-]),Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.5589001201112893,873.5565900998382,268.228,3.809400000000002
1712,1714,159092-67-8,O=[N+]([O-])c2ccc3ccc1c(cccc1[N+](=O)[O-])c3(c2),Training,1,1,98,0.4014238921067948,86.28,74.76280000000001,2.451851132958341,873.5565900998382,268.22799999999995,3.809400000000002
1713,1715,159092-68-9,O=[N+]([O-])c2cccc1c3ccccc3(cc(c12)[N+](=O)[O-]),Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.6197585739024905,873.5565900998382,268.228,3.809400000000002
1714,1716,159092-69-0,O=[N+]([O-])c3ccc2c(ccc1ccc(cc12)[N+](=O)[O-])c3,Training,1,1,98,0.4014238921067948,86.28,74.76280000000003,2.358358954129091,873.5565900998382,268.22799999999995,3.809400000000002
1715,1717,159092-70-3,O=[N+]([O-])c1ccc2c(c1)cc(c3ccccc23)[N+](=O)[O-],Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.4814945844149614,873.5565900998382,268.228,3.809400000000002
1716,1718,159092-71-4,O=[N+]([O-])c1ccc2c3ccccc3(cc(c2(c1))[N+](=O)[O-]),Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.5114541404653568,873.5565900998382,268.228,3.809400000000002
1717,1719,159092-72-5,O=[N+]([O-])c2ccc3ccc1cccc(c1c3(c2))[N+](=O)[O-],Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.518244415623676,873.5565900998382,268.228,3.809400000000002
1718,1720,159092-73-6,O=[N+]([O-])c1ccc2c(c1)c3ccccc3(cc2[N+](=O)[O-]),Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.5237527975903884,873.5565900998382,268.228,3.809400000000002
1719,1721,159092-74-7,O=[N+]([O-])c3cccc2cc(c1ccccc1c23)[N+](=O)[O-],Training,1,1,98,0.4014238921067948,86.28,74.76280000000004,2.605742255948134,861.5565900998383,268.228,3.809400000000003
1720,1722,159092-75-8,O=[N+]([O-])c3cccc1c3(c2ccccc2(cc1[N+](=O)[O-])),Training,1,1,98,0.40142389210679486,86.28,74.76280000000003,2.6340926057735534,861.5565900998383,268.228,3.809400000000002
1721,1723,159092-76-9,O=[N+]([O-])c3cccc1c3(cc(c2cccc(c12)[N+](=O)[O-])[N+](=O)[O-]),Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.660872585781343,1014.2317338423622,313.225,3.717600000000002
1722,1724,159092-77-0,O=[N+]([O-])c3cccc2cc(c1c(cccc1[N+](=O)[O-])c23)[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.662804336004722,1014.2317338423622,313.225,3.7176000000000027
1723,1725,159092-78-1,O=[N+]([O-])c1ccc2c(c1)c3cccc(c3(cc2[N+](=O)[O-]))[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.564978527399342,1014.2317338423622,313.225,3.717600000000002
1724,1726,159092-79-2,O=[N+]([O-])c1ccc2c3cccc(c3(cc(c2(c1))[N+](=O)[O-]))[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.539578597534415,1014.2317338423622,313.225,3.717600000000002
1725,1727,159092-80-5,O=[N+]([O-])c1ccc3c(c1)c(cc2cccc(c23)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.5690858085868715,1014.2317338423622,313.225,3.717600000000002
1726,1728,159092-81-6,O=[N+]([O-])c1ccc2c(c1)cc(c3ccc(cc23)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.477560607084302,1014.2317338423622,313.225,3.717600000000002
1727,1729,159092-84-9,O=[N+]([O-])c1ccc2cc(c3ccc(cc3(c2(c1)))[N+](=O)[O-])[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000004,2.5051934416622177,1014.2317338423622,313.225,3.717600000000002
1728,1730,159092-85-0,O=[N+]([O-])c1ccc3c(c1)c2c(cccc2[N+](=O)[O-])cc3[N+](=O)[O-],Training,1,1,114,0.41125247234536727,129.42000000000002,81.41720000000002,2.596912070305402,1002.2317338423621,313.225,3.717600000000002
1729,1731,1591-56-6,O=C(Nc2ccc(N=Nc1ccc(cc1)N(C)C)cc2)C,Training,1,1,108,0.8572088211128207,57.06,85.69070000000005,2.0451284466011566,630.3314817687708,282.34700000000004,4.126400000000003
1730,1732,159394-72-6,N#Cc2cccc(C=Cc1ccc(cc1)[N+](=O)[O-])c2,Training,1,1,92,0.4741795495940828,66.92999999999999,73.18140000000001,2.1785790811269012,667.2900842263577,250.25699999999998,3.6368800000000023
1731,1733,159416-83-8,Oc3ccc(O)c4c(OC)c(c1cc(O)c2c(OC)cc(cc2(c1(O)))C)c(cc34)C,Training,0,0,154,0.3526988517774165,99.38000000000001,116.12720000000002,2.172289164373976,1323.562333201286,406.4340000000002,5.116440000000004
1732,1734,1594-56-5,N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,76,0.33671210853308775,110.07,51.2208,3.2771084979110388,467.79336860597874,225.18499999999997,2.07618
1733,1735,15950-66-0,Oc1ccc(c(c1Cl)Cl)Cl,Training,0,0,54,0.6324908101043021,20.23,43.13680000000001,3.3421538077705124,232.41499587006638,197.448,3.3524000000000003
1734,1736,15961-88-3,[O-][N+](=Nc2ccc3c1ccccc1Cc3(c2))c5ccc6c4ccccc4Cc6(c5),Training,0,1,138,0.18750221473230858,38.43,114.74340000000002,1.3291614515950476,1320.099637180764,374.44300000000015,6.754700000000005
1735,1737,1596-84-5,O=C(O)CCC(=O)NN(C)C,Training,0,1,64,0.5409408843832045,69.63999999999999,38.69950000000001,3.4541025653196717,155.90638535044312,160.173,-0.556
1736,1738,159714-84-8,c1ccc2cc4c(cc2(c1))c3c(cccc3C5NC45)C,Training,1,1,96,0.5877598926839473,21.94,82.73870000000004,1.9158545926580508,862.7692903384004,257.33599999999996,4.514220000000003
1737,1739,159714-85-9,O3C4c5ccccc5(c2cc1ccccc1c(c2C34)CC),Training,1,1,102,0.5549177876391853,12.53,85.32900000000005,1.939077442027344,878.1408518693399,272.34700000000004,5.195200000000003
1738,1740,159714-86-0,c1ccc4c(c1)cc3c2ccccc2C5NC5(c3c4CC),Training,1,1,102,0.6327035033732831,21.94,87.37970000000004,1.939077442027344,878.14085186934,271.363,4.768200000000004
1739,1741,15980-15-1,O1CCSCC1,Training,0,0,36,0.4482458192403558,9.23,28.14399999999999,2.0,23.019550008653873,104.17399999999999,0.7498
1740,1742,160543-00-0,OCc2c3ccc4ccccc4(c3(nc1ccc(cc12)C)),Training,1,1,102,0.41313080357456766,33.120000000000005,87.41480000000004,2.275649986342755,988.6829352406405,273.33500000000004,4.3419200000000036
1741,1743,160543-02-2,OCc2ccc3nc1c4ccccc4(ccc1c(c3(c2))C),Training,1,1,102,0.4131308035745678,33.120000000000005,87.41480000000003,2.208101137721788,988.6829352406405,273.33500000000004,4.341920000000003
1742,1744,160543-04-4,OCc2ccc3nc1c4ccccc4(ccc1c(c3(c2))CO),Training,1,1,108,0.43829098022353485,53.35000000000001,88.60060000000003,2.2158534480730188,1008.18286766976,289.33400000000006,3.5258000000000025
1743,1745,160543-06-6,OCc2c4ccc(cc4(nc1c3ccccc3(ccc12)))C,Training,0,1,102,0.4131308035745678,33.120000000000005,87.41480000000004,2.2801636107335446,988.6829352406405,273.33500000000004,4.341920000000003
1744,1746,160543-08-8,OCc4ccc2c(nc1c3ccccc3(ccc1c2C))c4,Training,1,0,102,0.4131308035745678,33.120000000000005,87.41480000000003,2.2198825806250464,988.6829352406405,273.33500000000004,4.341920000000003
1745,1747,160543-10-2,OCc4ccc2c(nc1c3ccccc3(ccc1c2CO))c4,Training,0,1,108,0.43829098022353485,53.35000000000001,88.60060000000003,2.2231246505174767,1008.18286766976,289.33400000000006,3.525800000000002
1746,1748,160543-14-6,OCc3ccc4nc2c(ccc1c2(C=CC(O)C1(O)))c(c4(c3))C,Training,1,1,116,0.6042414922538245,73.58000000000001,89.9094,2.086001561767048,961.8841920375567,307.3490000000001,2.609820000000001
1747,1749,160543-15-7,OCc3c4ccc1c(C=CC(O)C1(O))c4(nc2ccc(cc23)C),Training,1,1,116,0.6042414922538245,73.58,89.90940000000002,2.1419062615804347,961.8841920375567,307.34900000000005,2.60982
1748,1750,160543-16-8,OC3c4ccccc4(c2nc1ccc(cc1c(c2C3(O))C)C),Training,0,0,110,0.6651473632315603,53.35000000000001,86.57260000000002,2.137082242463004,901.320926263548,291.35,3.5990400000000022
1749,1751,160543-18-0,OCc3ccc4nc2c1ccccc1C5OC5(c2c(c4(c3))C),Training,0,0,108,0.6924864339256883,45.650000000000006,84.40580000000003,1.8730973293225754,932.1116558130176,289.33400000000006,3.828520000000003
1750,1752,160543-23-7,OC3c4ccccc4(c2nc1cc(ccc1c(c2C3(O))C)C),Training,0,0,110,0.6651473632315603,53.35000000000001,86.57260000000002,2.139436402431601,901.320926263548,291.35,3.5990400000000022
1751,1753,160637-28-5,OC3C=Cc2c4nc1ccc(cc1c(c4(ccc2C3(O)))C)C,Training,1,1,110,0.6239357879457406,53.35000000000001,88.72360000000003,2.131521968068291,943.2117178462031,291.35,3.4259400000000024
1752,1754,160637-29-6,OC4c2c(nc1c3ccccc3(ccc1c2C))C=C(C)C4(O),Training,1,1,110,0.6231995625360164,53.35000000000001,88.60360000000003,2.159242290211517,942.9666053483664,291.35,3.5076200000000033
1753,1755,160637-30-9,OC3C=Cc2c4nc1cc(ccc1c(c4(ccc2C3(O)))C)C,Training,1,1,110,0.6239357879457406,53.35000000000001,88.72360000000003,2.139452106605537,943.2117178462031,291.35,3.4259400000000024
1754,1756,1606-67-3,Nc1ccc2ccc3cccc4ccc1c2c34,Training,1,1,80,0.3470341741319264,26.02,74.55840000000003,2.483254905410699,829.9816720069383,217.271,4.166200000000002
1755,1757,16069-36-6,O1CCOC3CCCCC3(OCCOCCOC2CCCCC2(OCC1)),Training,0,0,152,0.6516863882048354,55.38000000000001,97.53400000000008,1.4379965511800195,300.21056897461733,372.5020000000002,2.7220000000000004
1756,1758,1608-51-1,O=C(C=Cc1ccc(F)cc1)c2ccccc2,Training,0,0,84,0.575467204449596,17.07,66.20650000000003,2.1119604930862836,526.6080948683215,226.25000000000003,3.7218000000000027
1757,1759,1609-47-8,O=C(OC(=O)OCC)OCC,Training,0,0,64,0.45221324802487844,61.83000000000001,35.129,3.4899621428296506,125.90806892875807,162.14099999999996,1.316
1758,1760,1609-93-4,O=C(O)C=CCl,Training,1,0,34,0.5028445247419783,37.3,22.6288,3.3016278719934826,76.86238311218402,106.50800000000001,0.8235000000000001
1759,1761,16110-09-1,n1cc(ccc1Cl)Cl,Training,0,0,42,0.5143628381850539,12.89,34.257000000000005,3.032455532033676,149.2884734445621,147.99200000000002,2.3884000000000007
1760,1762,161221-84-7,O=C(Oc3ccc(OC(=O)C)c4c(OC)c(c1cc(OC(=O)C)c2c(OC)cc(cc2(c1(OC(=O)C)))C)c(cc34)C)C,Training,0,0,218,0.19185975182194512,123.66,154.7039999999997,2.2555622808158526,1784.6735333596744,574.5820000000002,5.995240000000005
1761,1763,1613-37-2,[O-][n+]2cccc1ccccc12,Training,0,0,54,0.4070923401956498,26.939999999999998,42.908000000000015,2.9131611636048604,378.7244463345712,145.16099999999997,1.4732
1762,1764,1615-02-7,O=C(O)C=Cc1ccc(cc1)Cl,Training,0,0,62,0.7137541339827018,37.3,48.121800000000015,2.7720256132280023,300.8095034459553,182.606,2.437800000000001
1763,1765,16156-53-9,O=S(=O)(OCC(C)C)C,Training,1,1,56,0.5566476474471487,43.370000000000005,35.633799999999994,3.5343515152249494,157.04192083187502,152.21499999999997,0.6186
1764,1766,16156-54-0,O=S(=O)(OC(C)CC)C,Training,1,1,56,0.5606657241997783,43.370000000000005,35.681799999999996,3.7515016690303664,159.04192083187502,152.21499999999997,0.7611
1765,1767,16156-55-1,O=S(=O)(OCCC(C)C)C,Training,1,1,62,0.585281273436688,43.370000000000005,40.250800000000005,3.3927730832999727,169.43195019909115,166.242,1.0087000000000002
1766,1768,16169-16-7,O=[N+]([O-])c1ccc(cc1)NO,Training,1,1,58,0.498218848841358,75.4,38.50560000000001,2.9138015626758045,257.0348350774007,154.12499999999997,1.3958999999999997
1767,1769,16169-17-8,ONc2ccccc2(c1ccccc1),Training,1,1,70,0.7042156722210636,32.26,57.28720000000002,2.513020981657148,411.67672290326936,185.226,3.154700000000001
1768,1770,161696-98-6,n1ccnc2c1ccc(NC)c2C,Training,1,1,66,0.7161242605173158,37.81,53.82170000000002,2.78910696684952,437.11794596887324,173.21899999999997,1.97992
1769,1771,161696-99-7,n1cc(nc2ccc(NC)c(c12)C)C,Training,1,1,72,0.7439142133180788,37.81,58.55870000000003,2.7706662315779114,477.1614928905081,187.24599999999995,2.2883400000000007
1770,1772,161697-00-3,n1c2ccc(NC)c(c2(nc(c1C)C))C,Training,1,1,78,0.7702533877643923,37.81,63.295700000000025,2.812817380093522,517.7464256036562,201.27299999999997,2.5967600000000006
1771,1773,161697-01-4,n1c2ccc(NC)c(c2(nc(c1CC)CC))C,Training,1,1,90,0.8784283994038832,37.81,72.57770000000004,2.739293912164263,546.6488864201382,229.32699999999994,3.1047200000000013
1772,1774,161697-02-5,n1cc(nc2c1ccc(NC)c2C)c3ccccc3,Training,1,1,94,0.7530109962456326,37.81,79.25770000000003,2.2226142989396362,720.6456093291966,249.31699999999998,3.6469200000000015
1773,1775,161697-03-6,n1c2ccc(N)c(c2(nc(c1C)C))C,Training,1,1,72,0.6426887289151259,51.8,58.161400000000015,2.8946303513006795,503.34907034081004,187.246,2.1372600000000004
1774,1776,161697-04-7,n1c2ccc(c(c2(nc(c1C)C))C)N(C)C,Training,1,1,84,0.7319071340291001,29.020000000000003,68.07600000000004,2.787410596267332,544.3592706918546,215.29999999999998,2.621060000000001
1775,1777,161708-24-3,O=C(O)C(=C(C(=O)O)Cl)C,Training,0,1,56,0.5885338308674268,74.6,33.8246,4.674344436799367,183.6934904530594,164.54399999999998,0.6684000000000001
1776,1778,162022-85-7,[O-][n+]1ncc2cnccc2(c1),Training,0,0,54,0.3965176479850006,52.72,38.49800000000001,2.8289012156206956,388.09739939098534,147.137,0.2631999999999999
1777,1779,162022-88-0,n1nc(NN)c2ccncc2(c1),Training,1,1,60,0.4646516791648335,76.72,45.14310000000001,2.7909670297392637,394.4237978552908,161.168,0.3103999999999997
1778,1780,162022-89-1,n1nc(NN)c2cnccc2(c1),Training,1,1,60,0.4646516791648335,76.72,45.14310000000001,2.7909670297392637,394.4237978552908,161.168,0.3103999999999997
1779,1781,162022-90-4,n1nc(OC)c2ccncc2(c1),Training,0,0,60,0.626400015282235,47.900000000000006,43.885000000000026,2.7909670297392637,396.9300352819674,161.164,1.0333999999999999
1780,1782,162022-91-5,n1nc(OC)c2cnccc2(c1),Training,0,0,60,0.626400015282235,47.900000000000006,43.885000000000026,2.7909670297392637,396.9300352819674,161.164,1.0333999999999999
1781,1783,162022-92-6,n1nc(c2ccncc2(c1))Cl,Training,0,0,54,0.5963278359800787,38.67,42.34300000000001,2.913161163604861,382.84739939098546,165.583,1.6782
1782,1784,162022-93-7,n1nc(c2cnccc2(c1))Cl,Training,0,0,54,0.5963278359800787,38.67,42.34300000000001,2.913161163604861,382.84739939098546,165.583,1.6782
1783,1785,162050-09-1,O=C(c1oc(c(c1Cl)Cl)[N+](=O)[O-])CBr,Training,1,1,76,0.37210350547754245,73.35,53.506899999999995,3.2836236141124058,402.7809221650789,302.895,3.0722000000000005
1784,1786,162050-11-5,O=C(OC)C1OC(=NO)C(=C1Cl)Cl,Training,0,1,72,0.41159297569998116,68.12,44.84250000000001,2.9255109905913605,299.0093770680184,226.015,1.0351
1785,1787,16219-75-3,C(=C1CC2C=CC1C2)C,Training,0,0,48,0.43080727720378237,0.0,39.111000000000004,2.2890296293112073,174.47733175670794,120.19499999999998,2.5287000000000006
1786,1788,16219-98-0,O=NN(c1ncccc1)C,Training,1,0,52,0.45411732387694603,45.56,38.43500000000002,2.8420150159808886,211.49273048806666,137.14199999999997,1.1992
1787,1789,16219-99-1,O=NN(c1ccncc1)C,Training,0,0,52,0.45411732387694603,45.56,38.435000000000024,2.8420150159808886,211.49273048806666,137.14199999999997,1.1992
1788,1790,1622-57-7,n1c(N)n(c2ccccc12)C,Training,1,1,56,0.6071902214685283,43.839999999999996,45.12640000000001,2.9241656172402415,389.1365426998833,147.18099999999995,1.1555
1789,1791,1622-62-4,O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))[N+](=O)[O-])C,Training,1,0,116,0.6313255490777444,75.81,83.41240000000003,2.273997256650807,848.2141468702094,313.288,2.5477000000000007
1790,1792,16238-56-5,c1ccc2c(c1)ccc4c2c(c3ccccc3c4CBr)C,Training,1,1,102,0.2159521785653936,0.0,96.32800000000005,2.365308952713891,982.9549960983214,335.24399999999997,6.3495200000000045
1791,1793,16239-84-2,O=[N+]([O-])c2oc(C=Cc1nc(N)sc1)cc2,Training,1,1,82,0.6527499148925086,95.19,60.816800000000015,2.139737291745449,543.6965322803351,237.23999999999998,2.3969000000000005
1792,1794,16292-86-7,O=[N+]([O-])c1ccc(N)cc1(O),Training,1,0,58,0.3566686028760262,89.39,39.17360000000001,3.1960696621259195,297.87891172429886,154.125,0.8825999999999998
1793,1795,1629-58-9,O=C(C=C)CC,Training,1,1,34,0.45855122306098733,17.07,25.49499999999999,3.234390866915873,64.33869642763739,84.11800000000001,1.1515
1794,1796,16301-26-1,[O-][N+](=NCC)CC,Training,0,1,42,0.2908438411971552,38.43,27.137399999999985,3.285979158672653,70.09004635215048,102.137,0.9887
1795,1797,16306-16-4,O=C2c1ccccc1c4ccc(O)c3cccc2c34,Training,1,1,90,0.5126713395724526,37.3,74.48130000000002,2.281723269387338,847.0050340602953,246.265,3.756800000000002
1796,1798,16310-69-3,c1ccc5c(c1)c4cc2c(ccc3c2CCCC3)cc4CC5,Training,1,1,108,0.5122288663244727,0.0,93.43400000000004,1.8187738119944765,885.9240534089556,284.40200000000004,5.484200000000004
1797,1799,16311-38-9,O=[N+]([O-])c1ccc(cc1)c3nc2n(ccs2)c3[N+](=O)[O-],Training,1,1,100,0.5445586905378662,103.58,71.81380000000001,2.178481686660632,820.685826184496,290.26000000000005,2.879200000000001
1798,1800,16323-43-6,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,Training,0,0,82,0.7564494741921491,74.6,59.78160000000002,2.7512076917409365,397.59149412625413,218.208,1.8822
1799,1801,163275-57-8,Fc3cnc1c(ccc2ccccc12)c3,Training,0,1,72,0.5022458708973095,12.89,59.20700000000003,2.5458785187157504,646.1543647116673,197.212,3.5271000000000017
1800,1802,163275-58-9,Fc1cc3ccccc3(c2ncccc12),Training,1,1,72,0.5022458708973095,12.89,59.20700000000002,2.6384478838128724,646.1543647116673,197.212,3.5271000000000017
1801,1803,163275-59-0,Fc2cc1cccnc1c3ccccc23,Training,1,1,72,0.5022458708973095,12.89,59.20700000000002,2.6384478838128724,646.1543647116673,197.212,3.5271000000000017
1802,1804,163275-60-3,Fc1cccc2c3ncccc3(ccc12),Training,1,1,72,0.5022458708973097,12.89,59.20700000000002,2.6048627936520328,646.1543647116673,197.21200000000002,3.5271000000000017
1803,1805,163275-61-4,Fc2ccc3ccc1cccnc1c3(c2),Training,1,1,72,0.5022458708973095,12.89,59.20700000000003,2.5738335916816117,646.1543647116673,197.212,3.5271000000000017
1804,1806,163275-62-5,Fc1cnc2c(c1)cc(F)c3ccccc23,Training,0,1,78,0.5212527987391667,12.89,59.165000000000035,2.585789556344243,691.8927302408441,215.20199999999997,3.6662000000000017
1805,1807,163275-64-7,Fc1ccc(F)c2c3ncccc3(ccc12),Training,1,1,78,0.5212527987391669,12.89,59.16500000000002,2.644748799899826,691.8927302408441,215.20200000000003,3.6662000000000017
1806,1808,163275-65-8,Fc2cnc3ccc1ccccc1c3(c2),Training,1,1,72,0.5022458708973095,12.89,59.20700000000003,2.5738335916816117,646.1543647116673,197.212,3.5271000000000017
1807,1809,163275-66-9,Fc3cccc2c3(ccc1ncccc12),Training,1,1,72,0.5022458708973095,12.89,59.20700000000002,2.604862793652033,646.1543647116673,197.212,3.5271000000000017
1808,1810,163275-67-0,Fc2cccc3ccc1ncccc1c23,Training,1,1,72,0.5022458708973095,12.89,59.20700000000002,2.6381252216599282,646.1543647116673,197.212,3.527100000000001
1809,1811,163275-68-1,Fc3ccc(F)c2c3(ccc1ncccc12),Training,1,1,78,0.5212527987391669,12.89,59.16500000000002,2.6447487998998254,691.8927302408441,215.20200000000003,3.6662000000000017
1810,1812,1633-83-6,O=S1(=O)(OCCCC1),Training,1,1,48,0.44433919607615946,43.370000000000005,28.97279999999999,2.583679042459061,146.12223629333104,136.172,0.12660000000000005
1811,1813,16338-97-9,O=NN(CC=C)CC=C,Training,1,1,50,0.3161387554975435,32.67,37.76200000000001,3.514423957313491,101.62548782626679,126.15899999999999,1.3418
1812,1814,16339-05-2,O=NN(CCCC)CCCCC,Training,1,1,72,0.32014906919976677,32.67,51.80100000000004,3.324088257132405,106.70165766734148,172.27199999999996,2.9601000000000015
1813,1815,1634-04-4,O(C)C(C)(C)C,Training,0,0,38,0.4349873803799564,9.23,26.761999999999986,3.168489872670569,33.69332843436965,88.14999999999999,1.4313
1814,1816,1634-78-2,O=C(OCC)CC(C(=O)OCC)SP(=O)(OC)OC,Training,0,1,112,0.47151029395319255,88.13000000000002,70.88650000000004,4.80781070887242,338.7698692298092,314.29600000000005,2.0054
1815,1817,16354-50-0,c1ccc2c(c1)ccc4c2c(c3ccccc3c4CC)C,Training,0,0,102,0.29301132178422473,0.0,93.07500000000006,2.365308952713891,977.1548921177147,270.37499999999994,6.017020000000004
1816,1818,16354-52-2,c1ccc2c(c1)ccc4c2c(c3ccccc3c4CC)CC,Training,0,0,108,0.30037578741162485,0.0,97.71600000000007,2.3647783951509855,992.7859948151676,284.402,6.271000000000004
1817,1819,16354-55-5,c1ccc2c(c1)ccc4c2c(c3ccccc3c4C)CC,Training,0,0,102,0.29301132178422473,0.0,93.07500000000006,2.3760990396040507,977.1548921177147,270.37499999999994,6.017020000000004
1818,1820,1635-61-6,O=[N+]([O-])c1ccc(cc1(N))Cl,Training,1,1,58,0.39921483447818135,69.16,42.518800000000006,3.1960696621259204,300.6337992264623,172.57099999999997,1.8303999999999998
1819,1821,163930-30-1,O(c1ccc(cc1)CCI)Cc2ccccc2,Training,1,1,88,0.5852285928112427,9.23,79.80700000000003,1.9092896327699718,436.2388159244594,338.1880000000001,4.243100000000004
1820,1822,16400-63-8,C=C(CCl)Br,Training,1,1,30,0.5090586785319414,0.0,28.786999999999992,2.8473789230876716,42.1577218810798,155.422,2.1338
1821,1823,1640-39-7,N=2c1ccccc1C(C=2C)(C)C,Training,0,1,62,0.551333530469035,12.36,52.23700000000003,2.6561868116567,347.77667463287764,159.23199999999997,3.0702000000000016
1822,1824,16423-19-1,OC12(CCCCC2(C)(CCCC1(C))),Training,0,0,76,0.6100084709417158,20.23,54.53980000000005,2.2704553092843445,197.30115754722138,182.307,3.1178000000000017
1823,1825,16430-32-3,O=C(OCc2c3ccccc3(cc1ccccc12))C,Training,1,1,94,0.5062261954373539,26.3,76.92400000000005,2.292867019084717,705.4003682979456,250.297,4.0561000000000025
1824,1826,16452-01-0,O(c1cc(N)ccc1C)C,Training,1,1,54,0.5963360245749294,35.25,42.143400000000014,3.0906836464581975,232.69924244622516,137.182,1.58582
1825,1827,1646-75-9,ON=CC(C)(C)SC,Training,0,1,48,0.3522548112410427,32.59,37.87250000000001,3.7141365611929857,90.42945954287094,133.216,1.588
1826,1828,1649-18-9,O=C(c1ccc(F)cc1)CCCN3CCN(c2ncccc2)CC3,Training,0,0,126,0.7643942127070744,36.440000000000005,92.85450000000004,1.390702895771482,652.0719347946834,327.403,3.0058000000000016
1827,1829,16495-13-9,O(Cc1ccccc1)CC2OC2,Training,1,1,64,0.6303634020514357,21.759999999999998,45.83800000000003,1.7163704105604403,228.85371218398433,164.20399999999995,1.6019999999999999
1828,1830,16533-72-5,O=C(O)C1OC1(C(=O)O),Training,0,0,50,0.4665529846368397,87.13000000000001,23.932599999999994,2.415866093766993,144.34093004940024,132.071,-1.077
1829,1831,165606-93-9,O=C1NC(=O)C(C1=C(Cl)Cl)(Cl)Cl,Training,1,1,66,0.4013860080879981,46.17,46.3187,3.265711215269558,291.8233452707281,248.88,1.5058999999999998
1830,1832,16561-29-8,O=C(OC34(C(OC(=O)CCCCCCCCCCCCC)C(C)C2(O)(C(C=C(CO)CC1(O)(C(=O)C(=CC12)C))C3C4(C)(C))))C,Training,0,0,248,0.12043867486370408,130.36,167.3193999999997,1.5068193542281838,1154.7782418801366,616.8360000000001,5.752900000000007
1831,1833,16568-02-8,O=CN(N=CC)C,Training,0,1,40,0.2745873140425011,32.67,27.992999999999988,3.3467484256733293,79.75898006442378,100.12099999999998,0.08029999999999993
1832,1834,16582-03-9,n1c3cccc(N)c3(nc2cccc(N)c12),Training,1,1,78,0.43881967405074745,77.82,65.86880000000001,2.540731410431414,629.4788965680244,210.24,1.9473999999999998
1833,1835,16596-38-6,NN(CC(C)C)CC(C)C,Training,1,0,62,0.47805449883993995,29.259999999999998,45.43640000000002,3.337430348629276,69.32677655889417,144.26199999999997,1.4740999999999995
1834,1836,1663-39-4,O=C(OC(C)(C)C)C=C,Training,0,0,52,0.3950064255853093,26.3,36.041999999999994,3.7363942918127853,119.36806555425065,128.17099999999996,1.5141
1835,1837,16650-32-1,Fc1ccc(F)c2cccnc12,Training,1,1,60,0.5840485195000186,12.89,41.65900000000002,2.946471324842402,385.2980911891212,165.142,2.513000000000001
1836,1838,166546-20-9,n1c3cc(ccc3([nH]c1c2ccc(cc2)N(CCCl)CCCl))Cc4nc5cc(ccc5([nH]4))N6CCN(C)CC6,Training,0,1,202,0.22472905456195125,67.08,163.79239999999965,1.1810436469615,1545.197029997921,562.5490000000001,5.732800000000006
1837,1839,166546-23-2,n1c3cc(ccc3([nH]c1c2ccc(cc2)N(CCCl)CCCl))CCCCCCc4nc5cc(ccc5([nH]4))N6CCN(C)CC6,Training,0,0,232,0.09816183039701276,67.08,186.8623999999995,0.965676007977064,1630.4879887879629,632.684,7.4876000000000085
1838,1840,1666-13-3,c1ccc(cc1)[Se][Se]c2ccccc2,Training,1,1,70,0.7408835692827885,0.0,63.66000000000003,1.9574758959875322,330.55201670962913,312.13199999999995,0.9608
1839,1841,16664-45-2,c1ccc3c(c1)ccc2c3(cc(cc2C)C),Training,1,1,78,0.4710734601666233,0.0,70.92800000000004,2.594492341076751,677.9984465766784,206.28799999999995,4.609840000000003
1840,1842,16665-89-7,O=C(Nc1c(cccc1CC)CC)C,Training,0,1,76,0.7816497022346276,29.1,59.501700000000035,3.1155159773549155,308.8436560484995,191.27399999999994,2.769800000000001
1841,1843,1668-19-5,O3c1ccccc1C(=CCCN(C)C)c2ccccc2C3,Training,0,0,108,0.8428637069733037,12.47,87.46600000000005,2.065949702723201,608.6208590133427,279.38300000000004,3.9624000000000033
1842,1844,16683-64-0,c1ccc2cc3c(cc2(c1))cc5cccc4C=Cc3c45,Training,1,1,92,0.31322689934671355,0.0,87.88800000000005,2.079713049463817,1035.8853209972094,252.31599999999997,5.6300000000000034
1843,1845,1669-70-1,O1CC1(c2ccc(cc2)Cl)C,Training,1,0,58,0.5876330332241791,12.53,44.75600000000002,2.3317889985327622,261.39615155843137,168.62299999999996,2.585400000000001
1844,1846,16709-86-7,C=C[Si](C)(C)CCl,Training,0,Non Predicted,42,0.4014385889368453,0.0,38.39900000000001,3.575471150366868,68.48040587771368,134.682,2.1980000000000004
1845,1847,1671-82-5,O=[N+]([O-])c1nccn1C,Training,1,1,48,0.40304106829436803,60.96,29.862399999999997,3.076663439987336,229.4715490331534,127.103,0.3282999999999998
1846,1848,1672-88-4,O=C2NC(=O)CN2(N=CC=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,98,0.37207316814244373,118.05000000000001,63.133100000000006,1.9371782533733266,588.4954129043186,264.197,0.7385999999999999
1847,1849,16757-80-5,c1ccc2c(c1)cc3ccc4cccc5cc(c2c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.2587069478404374,1132.5000637406122,266.34299999999996,6.045620000000004
1848,1850,16757-81-6,c1ccc2c(c1)cc3ccc5c4c(ccc2c34)ccc5C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.2144030670666157,1132.5000637406122,266.34299999999996,6.045620000000004
1849,1851,16757-82-7,c1ccc2c(c1)cc3ccc4cc(cc5ccc2c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000005,2.1895313526681774,1113.7500637406124,266.34299999999996,6.045620000000004
1850,1852,16757-83-8,c1ccc2c(c1)cc3cc(c5cccc4ccc2c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000005,2.235132675121897,1132.5000637406122,266.34299999999996,6.045620000000004
1851,1853,1679-02-3,c4cc3c5ccc2c(ccc1ccc(cc12)C)c5(ccc3c(c4)C),Training,0,1,114,0.27242887688888595,0.0,105.94000000000003,2.0074236188373527,1234.5183177891513,306.408,6.916240000000005
1852,1854,1679-41-0,O=CC=C(C)Cl,Training,1,1,34,0.3623771436727785,17.07,25.673999999999992,3.405032612931118,71.61727061434749,104.536,1.3279
1853,1855,168010-55-7,O=C1C=C3N(C(=O)N1)c2cc(F)c(cc2N3C4CC4)c5cc(nc(c5)C)C,Training,1,1,136,0.5940538236714327,72.16,100.71770000000001,1.9181765938062207,1338.4080930677987,364.38000000000017,3.095340000000001
1854,1856,16804-85-6,c1ccc2c(c1)C=CC3CCCCC23,Training,1,1,72,0.5716577522791368,0.0,60.17500000000004,2.0501543579016777,362.0559891950519,184.28199999999993,3.987200000000003
1855,1857,16813-36-8,O=NN1C(=O)NC(=O)CC1,Training,1,1,54,0.5074149021673122,78.84,30.656699999999997,2.5920264000885225,190.18683770125463,143.10199999999998,-0.39029999999999987
1856,1858,16830-15-2,O=C(OC3OC(COC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))C(O)C(O)C3(O))C68(CCC(C)C(C)C8(C5=CCC4C7(C)(CC(O)C(O)C(C)(CO)C7(CCC4(C)C5(C)CC6)))),Training,0,0,384,0.09710981355480351,315.21,231.49159999999927,0.9845521371069784,1820.7650634107567,959.1329999999994,-1.032799999999984
1857,1859,1684-40-8,n2c1ccccc1c(N)c3c2CCCC3,Training,1,1,76,0.7064882384087372,38.91,62.797400000000025,2.359119565381604,517.1700342808027,198.26899999999995,2.695800000000001
1858,1860,1686-14-2,O1C2CC3CC(C12(C))C3(C)(C),Training,0,0,62,0.4847388598069412,12.53,43.27300000000001,1.9803152559514365,216.15777938858872,152.237,2.2099
1859,1861,1689-71-0,O2C(c1ccccc1)C2c3ccccc3,Training,0,1,74,0.669572877327074,12.53,59.451000000000036,1.8072004154913703,391.9105840848162,196.249,3.499200000000002
1860,1862,1689-84-5,N#Cc1cc(c(O)c(c1)Br)Br,Training,0,0,56,0.7919221876452162,44.019999999999996,48.2218,3.348369660783097,306.6978379924635,276.91499999999996,2.78888
1861,1863,1689-89-0,N#Cc1cc(c(O)c(c1)I)[N+](=O)[O-],Training,0,1,66,0.48486303420045346,87.16,52.193200000000004,3.437601005146849,410.9340611652992,290.016,1.7766800000000003
1862,1864,16974-10-0,O=C(OCCCCCCC=CCCCCCC)C,Training,0,0,106,0.27733813179681116,26.3,77.61700000000006,3.05584878087341,209.1425000045842,254.41399999999993,5.026600000000005
1863,1865,1698-60-8,O=C1C(=C(N)C=NN1c2ccccc2)Cl,Training,0,0,76,0.7933823099108368,60.910000000000004,59.25640000000001,2.660282009411021,536.1089189358535,221.64700000000005,1.4680999999999997
1864,1866,17024-17-8,O=[N+]([O-])c2cccc1c3ccccc3(ccc12),Training,1,1,82,0.35644235437100646,43.14,68.10840000000003,2.5240969437060743,734.4562652641641,223.231,3.901200000000002
1865,1867,17024-18-9,O=[N+]([O-])c3ccc2c(ccc1ccccc12)c3,Training,1,1,82,0.35644235437100646,43.14,68.10840000000003,2.407018933262109,734.4562652641641,223.231,3.901200000000002
1866,1868,17024-19-0,O=[N+]([O-])c2ccc3ccc1ccccc1c3(c2),Training,1,1,82,0.35644235437100646,43.14,68.10840000000003,2.460462404889629,734.4562652641641,223.231,3.901200000000002
1867,1869,17026-81-2,O=C(Nc1ccc(OCC)c(N)c1)C,Training,1,1,76,0.7185544979488906,64.35,56.32710000000002,2.8275242311374504,336.8939251082797,194.23399999999998,1.6259
1868,1870,1703-58-8,O=C(O)CC(C(=O)O)C(C(=O)O)CC(=O)O,Training,1,0,90,0.4528996450560619,149.2,46.757200000000005,4.933499278619152,288.0,234.15999999999997,-0.6626000000000003
1869,1871,17057-98-6,c1ccc3c(c1)c2cccc(c2C3C)C,Training,1,1,74,0.591273939129921,0.0,64.13200000000003,2.3745569580168677,523.3115615848764,194.27699999999996,4.127220000000002
1870,1872,1705-85-7,c1ccc3c(c1)ccc4c2ccccc2c(cc34)C,Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.337122735750299,916.7400111490208,242.32099999999997,5.454620000000004
1871,1873,170660-62-5,O=C1NC(=O)CC1=C(Cl)Cl,Training,1,1,54,0.440572812809232,46.17,36.49870000000001,2.934667918403483,229.80244996317307,179.98999999999998,0.7220999999999997
1872,1874,170660-63-6,O=C1NC(=O)C(C1=C(Cl)Cl)Cl,Training,1,1,60,0.3705194498131358,46.17,41.5227,3.0801073740999434,256.4531449452373,214.435,0.9393999999999998
1873,1875,17070-45-0,n2c1ccc(OC)cc1c(NCCCNCCCl)c3ccc(cc23)Cl,Training,1,1,132,0.33947284213338136,46.18,107.50740000000002,1.950397809088363,870.0319874567303,378.3030000000001,4.680400000000003
1874,1876,1707-31-9,O=CN(O)c1ccc2ccccc2(c1),Training,1,1,70,0.4444707096766036,40.540000000000006,54.277500000000025,2.560015405879581,467.5491143053221,187.198,2.1917999999999997
1875,1877,17075-03-5,Nc1cc4cccc3ccc2cccc1c2c34,Training,1,1,80,0.3470341741319264,26.02,74.55840000000003,2.504319902447551,845.7316720069384,217.271,4.166200000000002
1876,1878,1709-39-3,O=S(=O)(c1ccc(N)cc1)N(CC)CC,Training,0,0,84,0.7899749939204441,63.4,60.96120000000003,3.10561710709777,407.5534582564168,228.31699999999995,1.2993000000000001
1877,1879,1709-52-0,O=S(=O)(NC)c1ccc(N)cc1,Training,0,0,66,0.6469008404232072,72.19,47.09990000000001,3.1423171432689863,355.49769522287335,186.236,0.17689999999999972
1878,1880,17096-47-8,O=[N+]([O-])OCCN([N+](=O)[O-])C,Training,1,1,64,0.3948744792744353,98.75,32.57079999999999,3.3876453290370208,159.05163237816976,165.10500000000002,-0.6817999999999997
1879,1881,1711-06-4,O=C(c1cccc(c1)C)Cl,Training,1,1,52,0.5679905040929671,17.07,41.36250000000001,3.069899265759275,255.1894333808838,154.59599999999998,2.3740200000000007
1880,1882,17135-78-3,c1ccc2cc3cc(ccc3(cc2(c1)))Cl,Training,1,1,72,0.476239910717608,0.0,66.46400000000003,2.4749364421790014,640.9571121386949,212.67899999999997,4.646400000000002
1881,1883,17172-88-2,O=C(NCc1ccccc1)C(c2ccccc2)Br,Training,0,1,92,0.8614427334910806,29.1,76.39870000000003,1.9259496439299544,498.4167554874706,304.187,3.439000000000002
1882,1884,17177-50-3,OCC(O)C1OC1,Training,1,0,42,0.42974195446208885,52.99,22.832599999999992,2.1041818259596177,59.95524697820139,104.105,-1.2616
1883,1885,171866-15-2,O=C1c5ccccc5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(CO)CC4(OC3OC(C)C(O)C(O)C3I)),Training,1,1,192,0.14160799403181185,173.98,131.41779999999997,1.6553456560574673,1261.8864162419259,612.3690000000001,0.8706999999999991
1884,1886,1719-53-5,CC[Si](CC)(Cl)Cl,Training,0,0,44,0.426668647381062,0.0,38.42200000000001,3.3604351426960575,47.65148445440323,157.11599999999999,2.9460000000000015
1885,1887,17233-93-1,O=C(O)C(O)(C(O)C)C(C)C,Training,0,0,66,0.5384832913234884,77.76,39.104400000000005,4.671071448855426,142.51956340253025,162.18499999999997,-0.16110000000000047
1886,1888,172374-57-1,O=C(Nc2ccc(Oc1ccc(cc1)NO)cc2)C,Training,1,1,98,0.736154351262516,70.59,72.67090000000002,2.0352565526846473,549.9086893985597,258.277,3.2384000000000004
1887,1889,172374-58-2,O=C(Nc2ccc(Oc1ccc(cc1)N(O)C(=O)C)cc2)C,Training,1,1,114,0.6711516272479021,78.87,82.20820000000003,2.0420368122326056,665.550091019405,300.314,3.179400000000001
1888,1890,172374-59-3,O=CN(O)c2ccc(Oc1ccc(cc1)NC(=O)C)cc2,Training,1,1,108,0.5030179410918719,78.87,77.59120000000003,2.0388234756871255,623.1268065019879,286.28700000000003,2.789300000000001
1889,1891,172374-60-6,O=C(ON(c2ccc(Oc1ccc(cc1)NC(=O)C)cc2)C(=O)C)C,Training,1,1,130,0.8621160966464493,84.94,92.18770000000005,2.0750174246416186,769.0583635449906,342.3510000000001,3.2683000000000018
1890,1892,17241-59-7,O=C1c3ccccc3(C(=O)c2cc(ccc12)CO),Training,0,1,88,0.7046313913255999,54.370000000000005,65.67180000000002,2.2684291257338125,671.188973620311,238.24199999999996,1.9542999999999995
1891,1893,1728-32-1,O(C1=CC=CC=CC1)C,Training,1,1,48,0.5167504946435298,9.23,37.989000000000004,2.623111787214209,163.4064488084753,122.16699999999999,2.0328
1892,1894,1728-95-6,n1c([nH]c(c1c2ccccc2)c3ccccc3)c4ccc(OC)cc4,Training,1,1,122,0.5436031206505184,37.91,101.44770000000003,1.8560386208362674,901.1069606384201,326.39900000000006,5.419300000000003
1893,1895,1728-96-7,n1c([nH]c(c1c2ccc(OC)cc2)c3ccc(OC)cc3)c4ccc(OC)cc4,Training,1,1,146,0.4795773064757666,56.370000000000005,114.55170000000003,1.8193753464515003,1017.6912729553122,386.4510000000001,5.436500000000004
1894,1896,173106-65-5,O=C(O)CCCCCCCCCCCNC(=O)C1CC(N(O)C1(C)(C))(C)C,Training,0,0,158,0.4106141915939499,89.87,106.70600000000007,2.0393757595729842,476.80206558444024,384.56100000000015,4.356500000000003
1895,1897,173216-43-8,[N-]=[N+]=NCCC(c1ccccc1)C,Training,1,1,68,0.38185263959217075,48.760000000000005,53.48700000000004,2.4845719471938215,288.2979848465724,175.23499999999999,3.4905000000000026
1896,1898,173216-44-9,[N-]=[N+]=NCCC(c1ccccc1)c2ccccc2,Training,1,1,90,0.4168517699685908,48.760000000000005,73.35700000000004,2.259169474149419,476.4496820510871,237.306,4.518900000000003
1897,1899,173216-45-0,[N-]=[N+]=NCC(CO)Cc1ccccc1,Training,1,1,74,0.4321146191711853,68.99000000000001,54.734800000000035,2.5206608298744237,306.4029664102151,191.234,2.1479
1898,1900,1732-23-6,Nc1cc2ccc3cccc4ccc(c1)c2c34,Training,1,1,80,0.3470341741319264,26.02,74.55840000000003,2.4507345579379254,781.9816720069381,217.271,4.166200000000002
1899,1901,1732-29-2,O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.3810541321428658,991.1396317656959,263.252,4.197800000000002
1900,1902,1733-13-7,N(=C1C=CC(C=C1)=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C,Training,0,0,138,0.7813112425140395,18.84,119.19900000000005,2.1099553667605453,837.6035763140864,357.5010000000001,4.817300000000005
1901,1903,173428-76-7,O=C2c4ccccc4(C3=Nc1ccc(cc1CN23)C(=O)C),Training,1,1,102,0.7518289288273716,49.74,78.95900000000003,1.8796640503293203,836.4337944623232,276.295,2.9369000000000014
1902,1904,173450-36-7,O=C(OCCC)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OCCC,Training,0,0,144,0.5435315398069023,104.64,105.66180000000004,2.2152810603042727,750.3240607404834,370.4490000000002,3.575400000000002
1903,1905,173450-37-8,O=C(c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)N(CC)CC)N(CC)CC,Training,0,0,156,0.6689317039564814,92.66,119.01780000000005,2.328530881442308,799.6767106163853,396.53500000000025,3.405800000000003
1904,1906,173450-39-0,O=C(OCCOCC)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OCCOCC,Training,0,0,168,0.2993133101736165,123.1,118.06580000000004,2.0820054601091624,812.865572375352,430.5010000000003,2.828400000000001
1905,1907,1734-79-8,O=CC=Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,66,0.30589552850747875,60.209999999999994,48.19440000000001,2.8668020593096677,340.38237624992405,177.159,1.8068999999999997
1906,1908,17369-59-4,O=C1OC(=CCC)c2ccccc12,Training,1,0,66,0.611530078476818,26.3,50.125500000000024,2.5333433252670416,377.4315981994467,174.19899999999998,2.6079000000000008
1907,1909,17376-04-4,c1ccc(cc1)CCI,Training,0,0,48,0.5427743241218698,0.0,49.03300000000002,2.61489994009295,157.4784207656209,232.06399999999996,2.6641000000000012
1908,1910,17413-38-6,O=C(O)c2cc1OCOc1c3c4cc(O)cc(OC)c4(cc(c23)[N+](=O)[O-]),Training,0,1,132,0.41567351249364354,128.36,89.40750000000004,2.3532793920602058,1121.3772009120125,357.2740000000001,3.042300000000001
1909,1911,17413-41-1,O=C4c2cc1OCOc1c3c6cccc(OC)c6(cc(c23)N4C5OC(CO)C(O)C(O)C5(O)),Training,0,1,172,0.41581207648059915,138.15,114.70570000000002,1.6387007573388173,1306.5596457769625,455.41900000000015,0.4903999999999998
1910,1912,17418-58-5,O=C2c4ccccc4(C(=O)c3c(N)c(Oc1ccccc1)cc(O)c23),Training,1,1,122,0.4330105687092545,89.62,92.34220000000002,1.9015626054415962,1025.366189020175,331.327,3.542100000000002
1911,1913,17420-30-3,N#Cc1cc(ccc1(N))[N+](=O)[O-],Training,1,1,60,0.38002085068880676,92.95,42.223800000000004,3.2513539215545766,367.4045047406488,163.13599999999997,1.04868
1912,1914,17423-48-2,Nc2cccc3ccc1ccccc1c23,Training,0,1,72,0.42835853156085796,26.02,65.86640000000003,2.6381252216599282,640.957112138695,193.249,3.5752000000000015
1913,1915,17433-31-7,O=C(NNC(=O)C)c1ncccc1,Training,0,0,68,0.5893871961113984,71.09,45.519900000000014,2.5445733419535914,310.42499478611643,179.17900000000003,-0.1375000000000004
1914,1916,17455-13-9,O1CCOCCOCCOCCOCCOCC1,Training,0,0,108,0.6183368118345239,55.38000000000001,64.91400000000004,2.0,91.58797503894242,264.3179999999999,0.09960000000000102
1915,1917,17455-21-9,O1CCOCCOC3CCCCC3(OCCOCCOC2CCCCC2(OCC1)),Training,0,0,170,0.601547324717584,64.61000000000001,108.3530000000001,1.4101941377129275,372.62201785081817,416.5550000000003,2.738600000000001
1916,1918,17455-23-1,O1CCOCCOC3CCCCC3(OCCOCCOCCOC2CCCCC2(OCC1)),Training,0,0,188,0.5464422399544389,73.84000000000002,119.1720000000001,1.3634885491944284,371.71514757368124,460.6080000000004,2.755200000000002
1917,1919,17455-26-4,O1CCOCCOC3CCCCC3(OCCOCCOCCOCCOC2CCCCC2(OCCOCC1)),Training,0,0,224,0.4499859586471813,92.30000000000003,140.80999999999992,1.3095324117084313,449.763726701615,548.7140000000004,2.7884000000000038
1918,1920,1746-01-6,O1c3cc(c(cc3(Oc2cc(c(cc12)Cl)Cl))Cl)Cl,Training,0,0,92,0.4905722526517065,18.46,73.07200000000002,2.115832067928514,543.5110495664155,321.97399999999993,6.1982
1919,1921,1747-60-0,n2c1ccc(OC)cc1sc2N,Training,1,1,62,0.7285742310609612,48.14,50.58440000000001,2.6621920240710413,410.3501069254241,180.23199999999997,1.8871
1920,1923,174794-16-2,O=C(OCc1cccc(c1)[N+](=O)[O-])CC,Training,0,0,80,0.43196932627680157,69.44,53.18340000000003,2.6552641649422317,375.4400671803062,209.20099999999996,2.048
1921,1924,1748-81-8,O=C1OC2CC3(C)(C(CCC(=O)C)C3(CC2(C1(=C)))),Training,0,0,98,0.5690610701453921,43.370000000000005,66.74600000000004,1.689975048481938,439.01966796835336,248.32199999999995,2.499500000000001
1922,1925,17526-17-9,O=C1c3ccccc3(C(=O)c2c(O)c(c(O)cc12)COCC),Training,1,1,112,0.7754572051155239,83.83000000000001,78.40860000000002,2.2263976230934546,791.8765736288582,298.29400000000004,2.4097
1923,1926,17526-24-8,O=C(OCc2c4ccccc4(cc1c3ccccc3(ccc12)))C,Training,1,1,112,0.28845608527664157,26.3,94.43000000000005,2.115832872723795,1047.44346761033,300.357,5.209300000000003
1924,1927,17526-33-9,O=C(OCc3c4ccccc4(cc2ccc1ccccc1c23))C,Training,1,1,112,0.28845608527664157,26.3,94.43000000000006,2.151121218719055,1047.44346761033,300.3570000000001,5.209300000000003
1925,1928,17528-53-9,O=C(O)COc1ccc(cc1)N(CCCl)CCCl,Training,1,1,100,0.7476445541622421,49.77,73.22580000000004,2.639036685321712,364.0902017101964,292.1619999999999,2.434
1926,1929,17564-64-6,O=C1c2ccccc2(C(=O)N1CCl),Training,1,0,66,0.38678731357501206,37.38,47.66200000000001,2.569194339913427,353.9560209914761,195.60499999999996,1.4789
1927,1930,17573-21-6,Oc1ccc2cc3ccc4cccc5ccc(c2(c1))c3c45,Training,1,1,98,0.2925792552833897,20.23,89.31680000000004,2.1918175617382696,1122.5501677212192,268.31500000000005,5.442800000000004
1928,1931,17573-23-8,c2cc3ccc4cc1c(C=CCC1)c5ccc(c2)c3c45,Training,1,1,94,0.3611449414812137,0.0,87.50100000000003,2.135389630597304,973.3283427642656,254.33199999999994,5.543400000000003
1929,1932,1758-68-5,O=C1c3ccccc3(C(=O)c2c(N)c(N)ccc12),Training,1,1,88,0.5826021477539957,86.17999999999999,68.5738,2.376755012054768,704.9353339687136,238.24599999999995,1.6264
1930,1933,1758-73-2,O=S(O)C(=N)N,Training,0,1,36,0.21335456028649882,87.17,22.685300000000005,3.567703455043203,77.5488750216347,108.122,-0.8984299999999998
1931,1934,17626-02-7,O(c1cc(N)c(OC)cc1(N))C,Training,1,0,66,0.642586486769472,70.5,48.37080000000001,3.164874105084725,256.88150377072884,168.196,0.8682000000000001
1932,1935,17627-75-7,O(c1ccc(C=CC)c(OC)c1)C,Training,0,0,70,0.7081315785375943,18.46,54.254000000000026,3.074342752485717,302.9586304882723,178.231,2.736900000000001
1933,1936,1767-28-8,O=[N+]([O-])c1ccc2ccc4c(O)ccc3ccc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.379954323882354,991.1396317656959,263.252,4.197800000000002
1934,1937,1768-31-6,O=C(C(Cl)Cl)C(Cl)(Cl)Cl,Training,1,1,54,0.6329687245935038,17.07,40.791000000000004,4.055701378201076,113.86173990030916,230.305,2.7294
1935,1938,1769-41-1,O=C(C=NO)Nc1ccccc1,Training,0,0,62,0.39010224551051104,61.69,45.350200000000015,2.586447746851074,282.3691514387599,164.164,1.0851
1936,1939,17696-11-6,O=C(O)CCCCCCCBr,Training,1,0,66,0.5318260096996016,37.3,49.131800000000034,2.849761282233442,104.26518047667868,223.10999999999999,2.8065000000000015
1937,1940,17700-09-3,O=[N+]([O-])c1ccc(c(c1Cl)Cl)Cl,Training,1,1,64,0.4173619816787872,43.14,48.12640000000001,3.3612251104663047,339.81023714834686,226.44599999999997,3.5550000000000006
1938,1941,17722-52-0,O=C(O)CCC(=O)Nc1ccc(cc1)Cl,Training,0,0,80,0.8283250512973402,66.39999999999999,56.951500000000024,2.4411716135938577,361.43517967814273,227.64700000000002,2.1433
1939,1942,17722-71-3,O=C(O)CCC(=O)Nc1ccc(c(c1)Cl)Cl,Training,0,0,86,0.8761989385400376,66.39999999999999,61.96150000000002,2.5592786641107277,420.5252108414849,262.092,2.7967000000000013
1940,1943,1774-66-9,O=C(C=Cc1ccc(cc1)Br)c2ccccc2,Training,0,0,84,0.6057610586489278,17.07,73.94850000000002,2.1119604930862836,526.6080948683215,287.156,4.345200000000003
1941,1944,1777-84-0,O=C(Nc1ccc(OCC)c(c1)[N+](=O)[O-])C,Training,1,1,86,0.6255736657960579,81.47,58.56910000000002,3.064573951443385,417.2800983436484,224.21599999999998,1.9519
1942,1945,17796-82-6,O=C1c3ccccc3(C(=O)N1SC2CCCCC2),Training,0,0,94,0.6054542114735273,37.38,71.40600000000003,1.7886750299312109,459.3222881697243,261.34599999999995,3.2635000000000023
1943,1946,17804-35-2,O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC),Training,0,1,112,0.847401444528972,85.25,79.46540000000003,2.3502170049464204,650.7065804079459,290.3230000000001,2.572400000000001
1944,1947,17831-71-9,O=C(OCCOCCOCCOCCOC(=O)C=C)C=C,Training,0,0,120,0.26237446844462353,80.29000000000002,74.76900000000003,3.087124180065801,284.4443837591305,302.32300000000004,0.49459999999999993
1945,1948,1785-51-9,O=C1C=Cc2ccc4C(=O)C=Cc3ccc1c2c34,Training,1,1,84,0.6982305743590629,34.14,70.67700000000002,2.314062902520249,738.1970344459993,232.238,3.2588000000000017
1946,1949,17886-23-6,N1=NCCN1CC,Training,1,1,40,0.474968132015163,27.96,26.969999999999988,2.2803527154319694,79.00409256226031,99.13699999999999,0.6891
1947,1950,17886-25-8,N1=NCCN1Cc2ccccc2,Training,1,1,62,0.6503352717634031,27.96,46.57500000000003,1.9909635170498496,268.36195376207496,161.208,1.8694
1948,1951,17902-23-7,O=C1NC(=O)N(C=C1(F))C2OCCC2,Training,0,0,76,0.6927125296086032,64.09,45.50370000000002,2.471699398103286,444.63499327031263,200.16899999999995,-0.015300000000000313
1949,1952,179073-71-3,O=S(=O)(O)OC4c3c5ccc1ccccc1c5(cc2ccc(c(c23)C4)C),Training,1,1,130,0.31302041548320564,63.60000000000001,102.77560000000004,1.954091457934397,1322.6823478579843,364.42200000000014,4.871220000000003
1950,1953,17924-92-4,O=C1OC(C)CCCC(=O)CCCC=Cc2cc(O)cc(O)c12,Training,0,0,124,0.7143089022634025,83.83000000000001,86.39210000000003,2.3155727348078288,618.0831143604938,318.369,3.5796000000000032
1951,1954,17928-28-8,O([Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)[Si](C)(C)C,Training,0,0,104,0.6910199260807093,27.69,84.91100000000006,4.9470506517269754,208.95331243459395,310.6910000000001,4.109600000000003
1952,1955,1794-45-2,O=CC=Cc1ccccc1Cl,Training,1,0,56,0.48762707224795665,17.07,46.55000000000002,2.939443638378318,278.6461515584313,166.60699999999997,2.552100000000001
1953,1956,1794-84-9,O=[N+]([O-])CCl,Training,1,1,30,0.2055240895331258,43.14,17.714399999999998,2.8473789230876716,44.912609383243264,95.48500000000001,0.4593999999999999
1954,1957,1795-83-1,O=C(N(O)c1ccccc1)C,Training,0,0,58,0.48686698372485515,40.540000000000006,41.38850000000002,2.851177890164404,245.52878773918388,151.16499999999996,1.4287
1955,1958,17987-99-4,O=C(O)c2c[n+]([O-])c1ccccc1[n+]2([O-]),Training,1,1,76,0.5164764702513867,91.17999999999999,48.82730000000001,2.903273548663899,553.0487959531628,206.157,-0.19519999999999982
1956,1959,18024-11-8,c1ccc3c(c1)c2c(ccc(c2n3C)C)C,Training,1,1,80,0.528067877438599,4.93,69.89900000000003,2.7199522317310505,689.2840916518388,209.29199999999994,3.9483400000000026
1957,1960,18028-55-2,c1ccc2c(c1)[nH]c3c(ccc(c23)C)C,Training,1,1,74,0.558941265066103,15.79,65.27870000000003,2.6582205412353144,646.792172278194,195.26499999999996,3.937940000000002
1958,1961,18028-56-3,c1cc2[nH]c3c(ccc(c3(c2(cc1C)))C)C,Training,1,1,80,0.5694901947272623,15.79,70.01570000000002,2.6201672930630244,689.2840916518388,209.29199999999994,4.246360000000003
1959,1962,18031-40-8,O=CC1=CCC(C(=C)C)CC1,Training,0,0,60,0.43632859417527453,17.07,46.30200000000003,2.538224956711323,200.91831683475925,150.22099999999998,2.4879000000000007
1960,1963,1805-02-3,n1c(N)n(c2ccc(OC)cc12)C,Training,1,0,68,0.710815121203414,53.06999999999999,51.67840000000002,2.7263237874288135,447.301694548688,177.20699999999997,1.1641
1961,1964,1806-29-7,Oc1ccccc1c2ccccc2(O),Training,0,0,70,0.7184688940221797,40.46,55.20760000000003,2.6088478266698347,406.07964673815036,186.21,2.7648000000000015
1962,1965,1806-54-8,O=P(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC,Training,0,0,176,0.11211068672231962,44.760000000000005,125.5905000000001,4.052698358139224,310.4860595226168,434.6420000000004,9.225800000000001
1963,1966,180913-77-3,O=C1C(=O)c3ccc(NC(=O)C)c4ccc2cccc1c2c34,Training,1,1,106,0.4326663653205889,63.24,88.17570000000003,2.347430139685726,1164.1586524545642,289.2900000000001,2.7006000000000006
1964,1967,18137-96-7,O=[N+]([O-])[C-],Training,0,1,22,0.21989502118932835,43.14,10.237400000000001,2.8030394876740514,29.019550008653873,58.016000000000005,-0.19131000000000006
1965,1968,18172-67-3,C=C1CCC2CC1C2(C)(C),Training,0,0,56,0.44898299940434644,0.0,43.75200000000002,2.2310808128795734,174.47733175670794,136.23799999999997,2.9987000000000013
1966,1969,1817-73-8,O=[N+]([O-])c1cc(c(N)c(c1)Br)[N+](=O)[O-],Training,1,1,74,0.4959747658190595,112.30000000000001,51.86319999999999,3.4275044779343173,419.7827981926746,262.019,1.8477000000000001
1967,1970,1820-59-3,O=[N+]([O-])c2ccc(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c(c2)[N+](=O)[O-],Training,1,1,122,0.5919835154052303,172.56,78.49560000000001,2.7575258152798585,821.1217533944312,334.20000000000005,2.9864000000000015
1968,1971,1822-51-1,n1ccc(cc1)CCl,Training,0,1,42,0.5247639189605452,12.89,33.794,2.8320858350070903,149.87452390041133,127.57399999999998,1.8204
1969,1972,18234-46-3,O=CC2=CC=C1C2(=COC=C1COC(=O)C),Training,1,0,82,0.5853099652069009,56.51,56.18750000000002,2.3365469111761583,497.9333875023525,218.20799999999994,2.26
1970,1973,1825-21-4,O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C,Training,1,0,72,0.5214925844124514,9.23,58.04400000000001,3.5637576760479126,320.2215178022033,280.36500000000007,4.9622
1971,1974,18296-44-1,O=C(OCC3=COC(OC(=O)CC(C)C)C2C3(=CC(OC(=O)CC(C)C)C12(OC1)))C,Training,1,1,166,0.33431681470324925,100.66,104.72700000000005,1.831509629454036,759.099222258235,422.4740000000002,2.6621000000000006
1972,1975,18296-45-2,O=C(OC3CC1C(=COC(OC(=O)CC(C)C)C1C23(OC2))COC(=O)CC(C)C)C,Training,1,1,168,0.333063396198041,100.66,104.75100000000006,1.7667828605532363,705.9260937312573,424.4900000000003,2.742000000000001
1973,1976,183249-37-8,c1ccc4c(c1)ccc3ccc2c(C=CC2)c34,Training,1,1,80,0.48303903510516016,0.0,74.19200000000004,2.314041905545741,763.4392680218137,216.28299999999996,4.562300000000002
1974,1977,183249-38-9,c1ccc4c(c1)ccc3ccc2C=CC(c2c34)C,Training,0,1,86,0.46990309366513033,0.0,78.90300000000003,2.2750726933753027,793.6019715285191,230.30999999999997,5.123300000000002
1975,1978,183249-39-0,O=C4c3c2ccc1ccccc1c2c5c(c3CC4)CCC5,Training,0,1,102,0.546080299398177,17.07,86.13050000000004,2.0838532957689555,933.6149489722172,272.347,4.610600000000003
1976,1979,1836-75-5,O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)Cl)cc2,Training,1,1,92,0.6062690853537355,52.370000000000005,69.63240000000002,2.2056443902318965,584.376436257062,284.098,4.693900000000001
1977,1980,1836-77-7,O=[N+]([O-])c2ccc(Oc1c(cc(cc1Cl)Cl)Cl)cc2,Training,1,1,98,0.5661283620978899,52.370000000000005,74.64240000000001,2.2859816458822264,605.611889190195,318.543,5.347300000000001
1978,1981,1838-56-8,O=C(Nc1cc3c(cc1(O))c2ccccc2C3)C,Training,0,1,90,0.641345316341622,49.33,70.65250000000003,2.1084219938290802,646.9370156452684,239.27399999999997,2.921800000000001
1979,1982,1838-94-4,O1CC1(C=C)C,Training,0,0,34,0.34031651735635815,12.53,24.553999999999988,2.468005456895159,72.00763013991067,84.118,0.9613
1980,1983,18409-46-6,O=CC=CC=CC=O,Training,1,1,42,0.3008941961511297,34.14,30.407999999999987,3.405228923929077,106.49022499567306,110.11199999999998,0.49659999999999993
1981,1984,18434-08-7,O(c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(OCC(CCCC)CCCCCC)cc4)CC(CCCC)CCCCCC,Training,0,0,270,0.06514763337688445,18.46,217.2879999999991,1.2753595456548015,1306.9953423582706,675.0539999999999,14.998799999999964
1982,1985,1845-30-3,OC1C=C(C)C2CC1C2(C)(C),Training,0,0,62,0.5260646577109207,20.23,45.141800000000025,2.3407672887767603,214.9126668907522,152.23699999999997,1.9695
1983,1986,18458-01-0,O1CC1Cc2ccc(cc2)C,Training,1,1,58,0.5837523625495928,12.53,44.623000000000026,2.0569493532450323,233.55461928814682,148.20499999999998,1.93632
1984,1987,18463-85-9,N(=Nc1ccc2ncsc2(c1))c3ccc(cc3)N(C)C,Training,1,1,100,0.648680380954643,40.85,84.56500000000004,1.8157608105708805,743.914318733081,282.37200000000007,4.777700000000004
1985,1988,1849-36-1,O=[N+]([O-])c1ccc(cc1)S,Training,1,0,52,0.38200446962105816,43.14,40.34840000000002,3.003400684579817,244.42965837655686,155.17799999999997,1.8835000000000002
1986,1989,18523-47-2,[N-]=[N+]=NCCC(=O)O,Training,1,1,44,0.3342744764756346,86.06000000000002,26.26579999999999,3.179419419547435,124.49022499567306,115.09199999999998,0.7714
1987,1990,18523-48-3,[N-]=[N+]=NCC(=O)O,Training,0,1,38,0.30939559685065565,86.06000000000002,21.648799999999994,3.3238344559115856,114.10331482049531,101.06499999999998,0.3813
1988,1991,185376-54-9,O=[N+]([O-])c1cc(cc(NO)c1C)NO,Training,1,1,76,0.4337156595791762,107.66000000000001,48.6518,3.338340756588195,366.1976943771469,199.166,1.50542
1989,1992,18559-59-6,Oc1cc2c(cc1(O))C(NCC2)Cc3cc(OC)c(OC)c(OC)c3,Training,0,0,134,0.7229077467180423,80.18,94.02130000000004,1.9511611860250957,749.6451484064138,345.39500000000004,2.5531000000000006
1990,1993,185-70-6,O1CC12(CCCCC2),Training,0,0,46,0.43455192817414096,12.53,31.767999999999983,1.9469157219456494,86.55994821726517,112.172,1.7195
1991,1994,185-72-8,O2CCC1(OC1)CC2,Training,1,1,46,0.42921920384386153,21.759999999999998,28.735999999999986,1.9469157219456497,88.70165766734146,114.14399999999999,0.5658
1992,1995,185-75-1,O2CCCC1(OC1)(C2),Training,1,1,46,0.42921920384386153,21.759999999999998,28.735999999999986,1.9469157219456497,88.70165766734146,114.14399999999999,0.5658
1993,1996,18636-89-0,[O-][n+]1ncc2ccccc2(c1),Training,0,0,54,0.4083452050644312,39.83,40.70300000000002,2.8289012156206956,386.50377134755206,146.14899999999997,0.8682
1994,1997,18640-74-9,n1ccsc1CC(C)C,Training,1,0,50,0.6157192984263966,12.89,40.65600000000001,2.477963935223383,155.43389644544925,141.23899999999998,2.3416000000000006
1995,1998,18691-97-9,O=C(NC)N(c2nc1ccccc1s2)C,Training,0,1,78,0.8008689197274829,45.230000000000004,62.47870000000002,2.4015741652911333,461.1280872682804,221.28500000000003,2.0719
1996,1999,18699-02-0,O=C(O)Cc1ccc(cc1)NC(=O)C,Training,0,0,74,0.7592452141623831,66.4,52.08550000000002,2.6799833621987537,307.8896728870035,193.202,1.2721
1997,2000,18708-70-8,O=[N+]([O-])c1c(cc(cc1Cl)Cl)Cl,Training,0,1,64,0.5426797710787036,43.14,48.12640000000001,3.3798143363005275,316.56023714834686,226.44599999999997,3.5550000000000006
1998,2001,18715-54-3,O(CCC[Si](c1ccc(cc1)[Si](C)(C)CCCOCC2OC2)(C)C)CC3OC3,Training,1,0,158,0.26243326207375994,43.52,120.64000000000006,1.4017182544726174,542.0592453880386,422.7140000000003,3.128400000000002
1999,2002,1874-12-0,O=C(OCC)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,80,0.32772004659345544,82.58,51.02940000000001,2.6430185028330295,392.96189671163654,211.17299999999997,1.7641
2000,2003,1874-22-2,O=CC=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,62,0.29490516856594023,73.35,40.460400000000014,2.8367514842711845,325.90229599594517,167.11999999999998,1.3999
2001,2004,1874-23-3,O=C(OC)c1oc(cc1)[N+](=O)[O-],Training,1,1,64,0.3758329732837886,82.58,36.701900000000016,2.9120812188252145,315.49327585619176,171.10799999999995,0.9743999999999999
2002,2005,1874-24-4,O=C(OC)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,74,0.3160425872333645,82.58,46.412400000000005,2.731898151511211,378.83828719442135,197.146,1.3739999999999999
2003,2006,187537-22-0,O=C(NCC(O)COc1cccc2ccccc12)C,Training,0,0,100,0.8591622694096868,58.56,74.13350000000004,1.9958190761317416,562.8241715051237,259.305,1.7155999999999991
2004,2007,1875-48-5,O=C1c2ccccc2(C(=O)N1(N)),Training,0,0,60,0.33542547650317683,63.400000000000006,41.129400000000004,2.674092659763249,338.0755392037059,162.14799999999997,0.1563000000000001
2005,2008,187585-11-1,O=C2C(N)=C(Oc1ccccc12)c3ccc(OC)c(N)c3,Training,1,0,106,0.70487734049539,91.48,83.2968,2.2750788116893124,884.3147512605968,282.299,2.633
2006,2009,187585-43-9,O=C2c3ccccc3(OC(c1ccc(OC)c(c1)[N+](=O)[O-])=C2[N+](=O)[O-]),Training,1,1,126,0.5256821651726503,125.72,87.78080000000003,2.3729465924796176,1071.7565600598905,342.2630000000001,3.285000000000002
2007,2010,18774-09-9,OOC2(c3ccccc3(c1ccccc12))C,Training,1,0,80,0.579392515249753,29.46,62.04580000000003,2.3887847692859587,500.4365345482833,212.24799999999996,3.4201000000000015
2008,2011,18774-85-1,O=NN(C(=O)N)CCCCCC,Training,1,1,70,0.37622504170783216,75.76,46.226400000000034,3.450387952115108,149.58691465459873,173.21599999999998,1.6288000000000002
2009,2012,1877-73-2,O=C(O)Cc1cccc(c1)[N+](=O)[O-],Training,0,1,68,0.561114046056985,80.44,44.436200000000014,2.9143561914867706,347.75219273969725,181.147,1.2219
2010,2013,1878-66-6,O=C(O)Cc1ccc(cc1)Cl,Training,0,0,58,0.7370308543728599,37.3,42.791800000000016,2.7362980721056545,253.29949758389105,170.595,1.9671
2011,2014,18810-04-3,O=C(O)C(N)CNCCCCC(N)C(=O)O,Training,0,1,94,0.307548938148797,138.67,57.943100000000015,3.342879269628224,210.79398751947127,233.26799999999997,-1.4298999999999964
2012,2015,188107-70-2,O=[N+]([O-])c2ccc3c1ccccc1n(c3(c2))C,Training,1,1,84,0.4720668693145511,48.07,67.07940000000004,2.486140812962243,743.5939035808241,226.23499999999999,3.239700000000002
2013,2016,188107-71-3,O=[N+]([O-])c3cc(c2c(c1ccccc1n2C)c3C)C,Training,1,1,96,0.48877381230213895,48.07,76.55340000000002,2.64406161410009,831.1346415385019,254.289,3.8565400000000025
2014,2017,18829-55-5,O=CC=CCCCC,Training,1,0,46,0.30833086071825155,17.07,34.72899999999999,2.9060606737688417,74.45601115561732,112.17200000000001,1.9317
2015,2018,18868-66-1,c1ccc4c(c1)ccc3cc2ccccc2c(c34)CC,Training,0,0,96,0.30213405224171713,0.0,88.33800000000005,2.3260898839815836,932.2283742957516,256.34799999999996,5.708600000000003
2016,2019,188699-17-4,O=[N+]([O-])c2cc1nc(OC)c(nc1c(c2)CBr)OC,Training,1,1,100,0.4866197225765735,87.38000000000001,71.92740000000002,2.7820197406321086,647.363169513929,328.122,2.4501
2017,2020,188699-57-2,n1c(OC)c(nc2c1cccc2CBr)OC,Training,1,1,84,0.8119193399629613,44.24000000000001,65.27300000000002,2.724771876389969,516.5558764363305,283.125,2.541900000000001
2018,2021,18873-03-5,O=C(c1ccc(OC)cc1)C3OC3(c2ccccc2),Training,0,1,96,0.6215522497314957,38.83,71.38050000000004,1.7222490799447243,574.7028578552715,254.28500000000003,3.0180000000000016
2019,2022,18883-66-4,O=NN(C(=O)NC1C(O)OC(CO)C(O)C1(O))C,Training,1,1,104,0.2710418297657056,151.92,55.85690000000003,2.70655278648843,315.065713805906,265.22200000000004,-2.8908999999999994
2020,2023,1888-89-7,O1CC1CCC2OC2,Training,1,1,46,0.5008250357172755,25.06,28.713999999999984,1.5555455335766137,72.52932501298082,114.14399999999999,0.5642
2021,2024,188970-77-6,O=[N+]([O-])c5cc3[nH]c2cc(c1ccccc1c2c3c4ccccc45)[N+](=O)[O-],Training,1,1,130,0.33530075212883115,102.07,104.12550000000005,2.111797445997017,1327.732777289535,357.32500000000005,5.443900000000003
2022,2025,188970-83-4,O=[N+]([O-])c5cc3[nH]c2ccc1ccccc1c2c3c4cccc(O)c45,Training,1,1,120,0.3260172618586379,79.16,99.13590000000002,2.1471201253554035,1335.1386883019563,328.32700000000006,5.2413000000000025
2023,2026,188970-84-5,O=[N+]([O-])c5cc3[nH]c2ccc1c(O)cccc1c2c3c4ccccc45,Training,1,1,120,0.3260172618586379,79.16,99.1359,2.1254037837432085,1335.1386883019563,328.32700000000006,5.2413000000000025
2024,2027,188970-88-9,O=[N+]([O-])c5cc3[nH]c2ccc1ccc(O)cc1c2c3c4ccccc45,Training,1,1,120,0.3260172618586379,79.16,99.1359,2.1203048872070323,1335.1386883019563,328.32700000000006,5.2413000000000025
2025,2028,1892-54-2,Nc2ccc3ccc1ccccc1c3(c2),Training,1,1,72,0.42835853156085796,26.02,65.86640000000001,2.5738335916816117,640.957112138695,193.249,3.5752000000000015
2026,2029,189-55-9,c1ccc3c(c1)cc4ccc5cc2ccccc2c6ccc3c4c56,Training,1,1,110,0.21154764348306734,0.0,105.15800000000004,2.0045136910217796,1280.6592859546315,302.37600000000003,6.890400000000002
2027,2030,1897-45-6,N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl,Training,0,0,70,0.5249703621195863,47.58,55.912000000000006,3.7817196239994977,440.5804759440678,265.914,4.04356
2028,2031,19020-26-9,n1ccc(c2ccccc12)CC,Training,0,1,60,0.6199049022830792,12.89,51.12100000000002,2.790967029739264,387.63117497912054,157.21599999999995,2.797200000000001
2029,2032,19057-60-4,OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)),Training,0,0,348,0.16824120676696142,235.67999999999995,212.77739999999926,0.9159949370281665,1592.5405114860605,869.0550000000009,1.241700000000006
2030,2033,19077-98-6,O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ncccc2)C,Training,0,0,104,0.8993190482236141,88.16,75.79120000000003,2.194477786981242,697.4010569789732,291.332,1.8408
2031,2034,19083-00-2,OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O),Training,0,0,354,0.14782649826957173,255.90999999999997,214.18919999999932,0.939869406538955,1609.0026253251012,885.0540000000007,0.2141000000000065
2032,2035,191-07-1,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Training,1,1,108,0.21052137376860994,0.0,105.03600000000007,2.1132609847421806,1140.946634757434,300.36000000000007,6.919200000000002
2033,2036,19111-89-8,c1ccc(cc1)C(c2ccccc2)(N(C)C)N(C)C,Training,0,0,100,0.7739060882906136,6.48,81.03800000000005,2.6897919591899386,453.7999785455392,254.37699999999998,3.0109000000000012
2034,2037,1912-24-9,n1c(nc(nc1NC(C)C)Cl)NCC,Training,0,0,78,0.8018633186326393,62.730000000000004,57.75940000000003,2.831956367804246,301.78315486014867,215.688,1.7770999999999997
2035,2038,1912-31-8,O=S(=O)(OCCC)C,Training,1,1,50,0.5291573409306457,43.370000000000005,31.086799999999986,3.4209293287797773,135.36241254975977,138.188,0.37260000000000004
2036,2039,1912-32-9,O=S(=O)(OCCCC)C,Training,1,1,56,0.44103348170145795,43.370000000000005,35.703799999999994,3.2977505562568274,147.5860425472368,152.215,0.7627
2037,2040,191-24-2,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Training,1,1,100,0.22453036051478,0.0,96.34400000000005,2.2122779296696886,1193.645129820059,276.338,6.3282000000000025
2038,2041,191-26-4,c1cc2ccc3cc6cccc5ccc4cc(c1)c2c3c4c56,Training,1,1,100,0.22453036051478,0.0,96.34400000000004,2.1482383729461487,1203.395129820059,276.338,6.3282000000000025
2039,2042,191-30-0,c1ccc3c(c1)cc4ccc5cccc6c2ccccc2c3c4c56,Training,1,1,110,0.21154764348306734,0.0,105.15800000000004,2.14899128143682,1382.6592859546317,302.3760000000001,6.890400000000002
2040,2043,1918-00-9,O=C(O)c1c(OC)c(ccc1Cl)Cl,Training,0,0,70,0.8343805307908135,46.53,49.973300000000016,3.433209197937794,349.4875302332068,221.039,2.7002000000000006
2041,2044,1918-13-4,NC(c1c(cccc1Cl)Cl)=S,Training,1,0,58,0.714441281624925,26.02,52.34940000000001,3.318913173486669,278.2420897763861,206.09699999999998,2.627600000000001
2042,2045,191861-15-1,Fc1cnc2cccc(F)c2(c1),Training,0,1,60,0.5840485195000186,12.89,41.65900000000001,2.8771445584268402,425.7980911891212,165.14199999999997,2.513000000000001
2043,2046,191861-16-2,Fc2cc1cccnc1c3cccnc23,Training,1,1,72,0.5188563017582588,25.78,57.002000000000024,2.6384478838128724,649.2405310388476,198.2,2.9221000000000013
2044,2047,191861-17-3,Fc2cnc3ccc1cccnc1c3(c2),Training,1,1,72,0.5188563017582588,25.78,57.00200000000002,2.5738335916816117,649.2405310388476,198.2,2.9221000000000013
2045,2048,191861-18-4,Fc3cnc2c(ccc1ncc(F)cc12)c3,Training,0,1,78,0.5395327864936176,25.78,56.960000000000015,2.5228558446499694,694.9788965680245,216.18999999999997,3.0612000000000013
2046,2049,191861-19-5,Fc1cc3cccnc3(c2ncccc12),Training,1,1,72,0.5188563017582588,25.78,57.002000000000024,2.6384478838128724,649.2405310388476,198.2,2.9221000000000004
2047,2050,19190-80-8,O=C(OC)C2OC2(c1ccccc1),Training,1,0,68,0.5057882493975244,38.83,46.072000000000024,2.0439485198393474,307.2057138372428,178.18699999999998,1.2995
2048,2051,19200-30-7,OCC1OC(C(O)C(O)C1(O))SC(N(CC)CC)=S,Training,0,0,112,0.4988586819927671,93.39,76.87720000000003,2.685851426857099,300.8101321933802,311.42500000000007,-0.8538000000000001
2049,2052,19202-92-7,O=C1OC2CC(C)C4C=CC(=O)C4(C)(C3OC(O)(C)C1(C)C23),Training,0,0,120,0.6856815843813248,72.83000000000001,76.49880000000003,1.9152618951794138,608.1705550180269,306.35800000000006,1.4428
2050,2053,19213-09-3,O=C(Nc1ccc(O)cc1)CC(O)C,Training,0,0,76,0.632431419050224,69.56,53.03430000000003,2.5202495599147,305.6480789080516,195.21799999999996,1.1016
2051,2054,19213-10-6,O=C(Nc1ccc(O)cc1)CC(=O)C,Training,0,0,74,0.5614603254438596,66.4,52.03450000000002,2.5613587849536317,342.88967288700354,193.20199999999994,1.3097999999999999
2052,2055,19246-18-5,O=C(O)CNC(=O)C(N)CS,Training,1,0,64,0.39185786634080344,92.42,42.47390000000001,3.6043318631730097,161.80651988033324,178.21299999999997,-1.5556999999999992
2053,2056,192-65-4,c1ccc3c(c1)cc4c2ccccc2c6cccc5ccc3c4c56,Training,1,1,110,0.21154764348306734,0.0,105.15800000000004,2.116314820694877,1388.6592859546317,302.37600000000003,6.890400000000003
2054,2057,192705-52-5,O=C(Nc2c(O)cc4c1ccccc1c3cccc2c34)C,Training,1,1,102,0.5125776152518006,49.33,84.34650000000002,2.145034046559506,912.4805438722209,275.307,4.151200000000002
2055,2058,192705-53-6,O=C(Nc2ccc4c1ccc(O)cc1c3cccc2c34)C,Training,1,1,102,0.5479415665131896,49.33,84.34650000000002,2.0841977720572746,912.480543872221,275.307,4.151200000000002
2056,2059,192705-54-7,O=C(Nc1ccc3c4cc(O)ccc4(c2cccc1c23))C,Training,1,1,102,0.5479415665131896,49.33,84.34650000000002,2.0846396206696824,912.4805438722209,275.307,4.151200000000002
2057,2060,1928-38-7,O=C(OC)COc1ccc(cc1Cl)Cl,Training,0,0,76,0.7548950599069326,35.53,53.97300000000003,2.6321748000640026,338.828993542009,235.06599999999997,2.5452000000000004
2058,2061,1928-43-4,O=C(OCC(CC)CCCC)COc1ccc(cc1Cl)Cl,Training,0,0,118,0.5876459192683658,35.53,86.22200000000005,2.3297958463414745,449.14827114518977,333.255,5.131800000000005
2059,2062,192-87-0,c1ccc5c(c1)ccc4ccc3c(c2ccccc2C3)c45,Training,0,1,98,0.3216223323659576,0.0,89.69600000000004,2.0406009745126235,1008.7771398986744,266.34299999999996,5.564200000000003
2060,2063,192-97-2,c1ccc2c(c1)c5cccc4ccc3cccc2c3c45,Training,1,1,92,0.24345418372476169,0.0,87.65200000000004,2.3291505869732854,998.0049697160237,252.31599999999997,5.737200000000003
2061,2064,1929-73-3,O=C(OCCOCCCC)COc1ccc(cc1Cl)Cl,Training,0,0,112,0.5134003431318568,44.760000000000005,78.64300000000004,2.162571399235717,423.63497228146275,321.19999999999993,3.7321000000000026
2062,2065,1929-82-4,n1c(cccc1Cl)C(Cl)(Cl)Cl,Training,1,0,60,0.49082420476347627,12.89,48.48400000000001,3.059901692217984,255.00435022836655,230.909,3.5617
2063,2066,19315-64-1,O=C(N(O)c1ccc(OCC)cc1)C,Training,1,1,76,0.5909074223723212,49.77000000000001,52.557500000000026,2.7715870204276314,307.64807890805156,195.21799999999996,1.8274
2064,2067,19322-27-1,O=C1C(O)=C(OC1)C,Training,1,1,44,0.4946813128952599,46.53,26.287799999999994,2.864887658615284,157.05671753425597,114.1,0.3751999999999999
2065,2068,19331-27-2,O=[N+]([O-])c1ccc2c(nsc2(c1))Cl,Training,1,1,66,0.5418468066415272,56.03,51.28440000000002,2.697231972696502,482.29731987688285,214.63299999999998,2.8579
2066,2069,19337-19-0,O=C(C=Cc1ccccc1)c2ccc(cc2)NC(=O)C,Training,0,1,100,0.6785469933882977,46.17,80.55220000000004,2.0588451398560363,627.799396989072,265.312,3.541100000000002
2067,2070,193-39-5,c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,Training,1,1,100,0.2883347622336107,0.0,94.57600000000004,2.0282017866463833,1211.2161722814699,276.338,6.2314000000000025
2068,2071,193-40-8,n2c1ccccc1c4c6ccccc6(nc3c5ccccc5(c2c34)),Training,0,1,110,0.3421132641642169,25.78,98.98,2.0194153843848723,1204.4270102207227,304.3520000000001,5.583600000000003
2069,2072,1934-20-9,O=S(=O)(O)c3ccc2c(ccc(O)c2(N=Nc1ccccc1))c3,Training,0,0,116,0.5554519797011201,99.32000000000001,86.04540000000001,2.129239660252922,999.2689010836856,328.349,4.207500000000002
2070,2073,193-54-4,c1ccc2c(c1)c3ccc4C=Cc5ccc2c3c45,Training,1,1,82,0.349443574942703,0.0,77.30600000000004,2.1108796813308497,798.8358603865695,226.27799999999996,4.971000000000003
2071,2074,19387-91-8,O=[N+]([O-])c1cnc(n1CCS(=O)(=O)CC)C,Training,1,1,90,0.5584635043283492,95.1,57.946200000000026,2.891985103589126,491.38174284533943,247.27599999999998,0.5344199999999997
2072,2075,193-98-6,n1cc2ccc3cccc4ccc(c1)c2c34,Training,1,1,74,0.3938070724969092,12.89,67.94100000000003,2.5059556893606714,672.0164468827516,203.24399999999997,3.979000000000002
2073,2076,194-03-6,n1cc3cccc4ccc2cccc1c2c34,Training,1,1,74,0.3938070724969092,12.89,67.94100000000003,2.505955689360671,672.0164468827516,203.24399999999997,3.979000000000001
2074,2077,19406-51-0,O=[N+]([O-])c1cc(N)cc(c1C)[N+](=O)[O-],Training,1,1,74,0.4369034196011298,112.30000000000001,48.9002,3.472584005406869,380.39108874259836,197.14999999999998,1.3936199999999999
2075,2078,19408-84-5,O=C(NCc1ccc(O)c(OC)c1)CCCCCCC(C)C,Training,1,1,124,0.6419992796126904,58.56,89.04550000000006,2.1770480308131175,457.6455324520555,307.43399999999997,4.013600000000003
2076,2079,1943-79-9,O=C(Oc1ccccc1)NC,Training,0,1,58,0.6584875447006161,38.33,41.52570000000002,2.57930229200732,233.10719092921434,151.16499999999996,1.4047999999999998
2077,2080,194479-75-9,n2c1ccc(cc1c(N)c3cc(ccc23)C)C,Training,1,1,84,0.5902590373261304,38.91,73.13540000000002,2.5297215862635376,669.646100234516,222.291,3.587040000000002
2078,2081,194479-79-3,n2c1ccccc1c(N)c3cc(ccc23)I,Training,1,1,78,0.5079045761813207,38.91,76.37840000000001,2.5581440319024598,691.8927302408441,320.13300000000004,3.5748000000000015
2079,2082,194590-84-6,O=C(Nc1cc(c(OC)cc1n2nc3c(n2)c(c(N)cc3Br)Cl)N(CCOC)CCOC)C,Training,1,1,178,0.37479878134945654,116.75999999999999,132.80809999999997,2.1914260312611398,1147.7206822940925,541.8340000000002,3.4848000000000026
2080,2083,194-59-2,c1ccc5c(c1)ccc4[nH]c3ccc2ccccc2c3c45,Training,1,1,98,0.37416487112894065,15.79,90.81670000000005,2.1783019491015683,1041.9691570759296,267.331,5.627500000000003
2081,2084,194-69-4,c1ccc5c(c1)ccc4c5(ccc3ccc2ccccc2c34),Training,1,1,102,0.29152582766624097,0.0,96.46600000000005,2.1127406018506547,1166.047817212129,278.35400000000004,6.299400000000004
2082,2085,1947-37-1,O=C(O)CC(NC(=O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)CCSC)C(=O)NC(C(=O)N)Cc3ccccc3,Training,0,0,224,0.12310572781023532,209.5,160.3623999999998,1.6871613171189819,1397.527169003911,596.7100000000003,0.44790000000000446
2083,2086,1948-33-0,Oc1ccc(O)c(c1)C(C)(C)C,Training,0,0,66,0.5808370712927261,40.46,48.47160000000004,3.231425013090014,284.3803204812324,166.21999999999997,2.3953000000000007
2084,2087,1951-56-0,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)C,Training,1,1,86,0.4790404569406764,85.38,57.67510000000003,2.619814138754851,420.2084494332861,224.21599999999998,1.7255999999999998
2085,2088,195-27-7,n3cc2cnc1ccccc1c2c4ccccc34,Training,0,1,84,0.4275381218352279,25.78,74.55000000000004,2.3809343150199185,810.811272164364,230.26999999999998,3.936200000000002
2086,2089,1953-54-4,Oc1ccc2[nH]ccc2(c1),Training,0,0,50,0.5650833236885094,36.019999999999996,39.96350000000001,2.860781632079713,350.78507788066474,133.15,1.8735
2087,2090,1955-45-9,O=C1OCC1(C)C,Training,1,0,40,0.41582799710368235,26.3,24.739999999999988,2.5901968417537016,104.64778179757933,100.11699999999999,0.5694
2088,2091,19622-55-0,O=[N+]([O-])c2cnc(c1nnc(N)s1)n2C,Training,1,1,78,0.5863697225936367,112.75999999999999,53.1778,2.504366834186225,517.4243585933915,226.221,0.4289999999999998
2089,2092,19655-56-2,n1cccc2cccc(c12)CC,Training,1,1,60,0.6199049022830792,12.89,51.12100000000002,2.7909670297392646,387.63117497912054,157.21599999999995,2.797200000000001
2090,2093,196-77-0,c1cc2ccc3c6cccc5C=Cc(c4ccc(c1)c2c34)c56,Training,1,1,100,0.22802202618184747,0.0,96.58000000000004,2.094444481842587,1239.6703568882176,276.338,6.221000000000002
2091,2094,19727-83-4,O=[N+]([O-])c1ccc2c(c1)NCC2,Training,1,1,62,0.5058502246136939,55.17,45.29010000000002,2.4508870366286897,335.82978715700074,164.16399999999996,1.5627999999999997
2092,2095,1975-50-4,O=C(O)c1cccc(c1C)[N+](=O)[O-],Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.3454419708109935,340.1568180287228,181.14699999999996,1.6014199999999998
2093,2096,1975-52-6,O=C(O)c1cc(ccc1C)[N+](=O)[O-],Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.267052212361692,372.4068180287228,181.14699999999996,1.60142
2094,2097,19770-52-6,c1ccc3c(c1)cc4cc2ccccc2c5C=Cc3c45,Training,1,1,92,0.31322689934671355,0.0,87.88800000000005,2.1352986168844064,955.3853209972095,252.31599999999997,5.630000000000003
2095,2098,19785-01-4,O(c1ccc(OC)c(C=CC)c1)C,Training,0,1,70,0.7081315785375943,18.46,54.25400000000003,3.0943748708609697,302.9586304882723,178.231,2.736900000000001
2096,2099,1982-49-6,O=C(Nc1ccccc1)NC2CCCCC2(C),Training,0,0,92,0.8059405879765424,41.13,70.01640000000003,1.8444317603693572,363.74477608966475,232.3269999999999,3.3868000000000027
2097,2100,1982-67-8,O=C(O)C(N)CCS(=O)(=N)C,Training,0,0,66,0.540267928382085,104.23999999999998,41.88130000000001,3.8174336696123663,234.11208517174683,180.229,-0.5350299999999997
2098,2101,198-55-0,c1cc2cccc3c5cccc4cccc(c(c1)c23)c45,Training,1,1,92,0.24345418372476169,0.0,87.65200000000003,2.3176108221779406,917.0049697160238,252.31599999999997,5.737200000000003
2099,2102,1985-51-9,O=C(OCC(C)(C)COC(=O)C(=C)C)C(=C)C,Training,0,0,96,0.5275523225154576,52.6,65.32700000000003,4.12140084250294,307.3286251704447,240.29899999999995,2.2512000000000008
2100,2103,19866-61-6,[O-][n+]1ncc2ncccc2(c1),Training,0,0,54,0.3965176479850006,52.72,38.49800000000001,2.8289012156206956,388.09739939098534,147.137,0.2631999999999999
2101,2104,19866-62-7,[O-][n+]1ncc2cccnc2(c1),Training,0,0,54,0.3965176479850006,52.72,38.49800000000001,2.8289012156206956,388.09739939098534,147.137,0.2631999999999999
2102,2105,19881-18-6,O=[N+]([O-])c2ccc(Oc1ccc(N=C=S)cc1)cc2,Training,1,1,94,0.36321365959804375,64.73,74.29840000000002,2.1172018650580715,588.4428348078474,272.285,4.121400000000002
2103,2106,19900-72-2,Nc1c(cc(cc1CC)Cc2cc(c(N)c(c2)CC)C)C,Training,0,1,112,0.8263582975094789,52.04,92.74480000000004,2.3842999163067713,599.6013090046888,282.431,4.183440000000003
2104,2107,19952-47-7,n1c(N)sc2cccc(c12)Cl,Training,0,0,56,0.683602031328969,38.91,49.04240000000001,2.9003583079088235,396.23994574764356,184.65099999999998,2.5319000000000003
2105,2108,199536-62-4,O=C1OCC(=C1Br)CBr,Training,1,1,50,0.5255623244824459,26.3,40.706,2.794946974007874,173.79680833403853,255.89299999999997,1.5871000000000002
2106,2109,199536-64-6,O=C1OC(O)C(=C1Br)CBr,Training,1,1,56,0.5696103604986429,46.53,41.84580000000001,2.898471208485737,199.06974419231443,271.89199999999994,0.9055
2107,2110,199536-65-7,O=C1OCC(=C1Cl)CBr,Training,1,1,50,0.48443957982576674,26.3,37.632000000000005,2.794946974007874,175.79680833403853,211.44199999999998,1.431
2108,2111,199536-79-3,O=C1OCC(=C1Br)C(Br)Br,Training,1,1,56,0.5431779628509422,26.3,48.554,2.849348666115631,197.06974419231443,334.789,2.3081000000000005
2109,2112,199536-82-8,O=C1OCC(=C1Cl)C(Br)Br,Training,1,1,56,0.5462416584843613,26.3,45.480000000000004,2.849348666115631,199.8246316944779,290.33799999999997,2.152
2110,2113,199536-84-0,O=C1OCC(=C1Br)CCl,Training,1,1,50,0.48443957982576674,26.3,37.632000000000005,2.794946974007874,175.79680833403853,211.44199999999998,1.431
2111,2114,19996-03-3,c1ccc3c(c1)c(c2ccccc2c3Cl)CCl,Training,1,1,84,0.4069065715974885,0.0,76.02100000000003,2.631771409903851,644.6757073698407,261.15099999999995,5.385200000000003
2112,2115,20020-02-4,c1ccc2c(c1)c(c(c(c2Cl)Cl)Cl)Cl,Training,0,0,72,0.43872473802518025,0.0,63.98800000000002,3.021805296135276,458.43842469911027,265.95399999999995,5.4534
2113,2116,20098-48-0,O=[N+]([O-])c1cc(c(c(c1)Cl)Cl)Cl,Training,1,1,64,0.4173619816787872,43.14,48.12640000000001,3.306535412749064,316.56023714834686,226.44599999999997,3.5549999999999997
2114,2117,201-06-9,c1ccc2c(c1)cc4C=Cc3cccc2c34,Training,1,1,74,0.3687663697638187,0.0,70.38200000000003,2.3878085779888325,748.42172634161,202.25599999999997,4.4768000000000026
2115,2118,2016-88-8,O=C(NC(=N)N)c1nc(c(nc1(N))N)Cl,Training,1,1,80,0.3043612043102547,156.79000000000002,55.24709999999998,3.092244563998155,431.73374089048275,229.631,-1.0823300000000007
2116,2119,202-03-9,c1ccc2c(c1)cc4cccc3C=Cc2c34,Training,1,1,74,0.3687663697638187,0.0,70.38200000000003,2.3774583390109925,748.42172634161,202.25599999999997,4.476800000000002
2117,2120,202-33-5,c1ccc2c(c1)ccc3c5C=Cc4cccc(cc23)c45,Training,1,1,92,0.2473325144876158,0.0,87.88800000000003,2.1297181588747494,1035.8853209972094,252.31599999999997,5.6300000000000034
2118,2121,20268-51-3,O=[N+]([O-])c2c4ccccc4(cc1c3ccccc3(ccc12)),Training,0,1,100,0.2105485705949235,43.14,85.61440000000003,2.3299530750328077,1021.3866090742639,273.291,5.054400000000003
2119,2122,20268-52-4,c1ccc4c(c1)ccc3c4(cc2ccccc2c3Cl),Training,1,1,90,0.277479611353171,0.0,83.97000000000003,2.318193083302064,922.3919838784873,262.739,5.799600000000003
2120,2123,202-98-2,c1ccc5c(c1)cc4c3c5(ccc2cccc(c23)C4),Training,1,1,88,0.3321636886566955,0.0,81.76600000000003,2.166087978042771,976.4048921177148,240.30499999999998,5.050400000000003
2121,2124,2031-67-6,O(CC)[Si](OCC)(OCC)C,Training,0,0,68,0.5789819165403256,27.69,46.49600000000002,3.790229816165348,80.66692585709745,178.30399999999997,1.6645999999999999
2122,2125,20324-66-7,O=C1c3cc(cc(O)c3(C(=O)c2c(O)cc(O)c(O)c12))C,Training,1,1,106,0.368318365359742,115.06,71.1452,2.442310345762376,834.7879788164705,286.23900000000003,1.5928200000000006
2123,2126,203-33-8,c1ccc3c(c1)cc4cccc5c2ccccc2c3c45,Training,1,1,92,0.3127510250214632,0.0,85.88400000000003,2.15215289471365,993.1157323868963,252.31599999999997,5.640400000000003
2124,2127,203-64-5,c3cc2ccc1cccc4c1c2c(c3)C4,Training,1,1,70,0.3688296991172455,0.0,64.26000000000002,2.421956391580529,632.0421980027127,190.24499999999995,3.8972000000000016
2125,2128,2039-87-4,C=Cc1ccccc1Cl,Training,0,0,46,0.5598684314828484,0.0,41.54300000000002,3.1479791300397526,215.56254955650078,138.59699999999998,2.9830000000000014
2126,2129,20426-12-4,O=C(C=Cc1ccc(O)cc1)c2ccccc2,Training,0,0,84,0.6412736177915347,37.3,67.91330000000004,2.1119604930862836,524.6080948683215,224.25900000000001,3.2883000000000013
2127,2130,2045-52-5,c1ccc(cc1)N(Cc2ccccc2)CCN(C)C,Training,0,0,100,0.7804840569145676,6.48,82.48800000000006,2.1023390727063194,465.13544259070454,254.37699999999998,3.2548000000000012
2128,2131,20480-67-5,c1ccc2c(c1)CCC3CCCCC23,Training,0,1,74,0.5760444164000271,0.0,59.46200000000004,1.989291732760524,326.56512465051037,186.29799999999994,3.9066000000000027
2129,2132,20496-16-6,c1ccc4c(c1)c2cccc3c2c4(ccc3CC),Training,0,1,86,0.4290052419457253,0.0,77.75600000000004,2.2345018001350607,736.8403635880815,230.30999999999995,5.0496000000000025
2130,2133,2050-92-2,N(CCCCC)CCCCC,Training,0,0,68,0.5341051569369422,12.03,51.91970000000004,2.6909155266923976,53.89311688209827,157.301,2.9564000000000012
2131,2134,20562-02-1,OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O),Training,0,0,348,0.1477317918391238,240.68999999999997,214.91519999999932,0.952037721701933,1589.3986748282048,868.0710000000006,0.1552000000000081
2132,2135,20562-03-2,OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)),Training,0,0,342,0.16879787734856536,220.45999999999995,213.50339999999926,0.9274078768049265,1572.8245800337722,852.0720000000008,1.1828000000000065
2133,2136,205-82-3,c1ccc4c(c1)ccc5c3cccc2cccc(c23)c45,Training,1,1,92,0.3343284635921571,0.0,85.88400000000004,2.0829764986101216,987.8657323868964,252.31599999999997,5.640400000000003
2134,2137,20589-63-3,O=[N+]([O-])c3ccc2c5cccc4cccc(c1cccc3(c12))c45,Training,1,1,108,0.17366715134946126,43.14,94.30640000000004,2.210149310223193,1190.1824987418458,297.31300000000005,5.645400000000003
2135,2138,20589-85-9,C(=C(C(Cl)Cl)Cl)Cl,Training,1,1,42,0.5432826596736214,0.0,35.28300000000001,3.5639645432732485,75.00409256226031,179.86100000000002,3.1091000000000006
2136,2139,205-99-2,c1ccc3c(c1)cc5c2ccccc2c4cccc3c45,Training,1,1,92,0.3127510250214632,0.0,85.88400000000003,2.120569654932486,993.1157323868965,252.31599999999997,5.640400000000003
2137,2140,20643-71-4,Oc3ccc2c(nc1occc1c2(OC))c3,Training,0,1,80,0.6776112456478687,55.49000000000001,59.73180000000003,2.5351544264320673,672.3862681270574,215.208,2.6952
2138,2141,2068-78-2,O=CN2c1cc(OC)c(cc1C35(CCN4CC=CC(CC)(C(OC(=O)C)C(O)(C(=O)OC)C23)C45))C9(C(=O)OC)(c7[nH]c6ccccc6c7CCN8CC(CC(O)(C8)CC)C9),Training,0,0,320,0.1310247762677446,171.17,220.56829999999923,1.3790970017416164,2310.1764691569483,824.9719999999996,3.5175000000000036
2139,2142,20702-77-6,O=C(c3c(O)cc(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))cc3(O))CCc4ccc(OC)c(O)c4,Training,0,0,238,0.14094567556592683,245.28999999999996,142.6986999999999,1.509104419250843,1247.7097770858577,612.5810000000002,-1.3419999999999983
2140,2143,207-08-9,c1ccc2cc3c5cccc4cccc(c3(cc2(c1)))c45,Training,1,1,92,0.3343284635921571,0.0,85.88400000000003,2.022617790879174,915.8657323868963,252.31599999999997,5.640400000000003
2141,2144,207-09-0,n1c5ccccc5(cc2c1c4cccc3cccc2c34),Training,0,0,92,0.376721071562082,12.89,83.67900000000003,2.0226177908791736,921.5936715292154,253.304,5.035400000000004
2142,2145,2080-32-2,O=C(Nc1ccc(cc1)S(=O)(=O)N(CC)CC)C,Training,0,0,100,0.8847989231178534,66.48,70.85250000000003,3.0064192294493184,504.62898995531054,270.3539999999999,1.6755
2143,2146,2082-79-3,O=C(OCCCCCCCCCCCCCCCCCC)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,Training,0,0,220,0.13462842899469382,46.53,164.33279999999965,2.131331311862653,731.3600463441552,530.8780000000003,10.724499999999992
2144,2147,2082-81-7,O=C(OCCCCOC(=O)C(=C)C)C(=C)C,Training,0,0,90,0.37831521556453657,52.6,60.78000000000003,3.413855766899512,261.39388572785725,226.27199999999996,2.0052000000000003
2145,2148,20830-81-3,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(N)C3)),Training,1,1,202,0.3051291560965149,185.84,130.34259999999998,1.6831341460477502,1358.3575083942706,527.5260000000002,1.0288999999999997
2146,2149,2085-88-3,O1CC1(c2ccccc2)C,Training,1,1,52,0.5345181865615135,12.53,39.746000000000016,2.350638316663564,223.74339906009686,134.17799999999994,1.932
2147,2150,20861-99-8,O1CC1c2ccc3ccccc3(c2),Training,1,1,64,0.5993313700470855,12.53,52.64100000000003,2.2050962162358245,443.57368245090146,170.21099999999998,2.911100000000001
2148,2151,20917-49-1,O=NN1CCCCCCC1,Training,1,1,58,0.5239186122989806,32.67,40.45300000000001,2.221567431584547,97.7792291661388,142.202,1.9339000000000002
2149,2152,20927-95-1,O=[N+]([O-])c2ccc3oc1ccccc1c3(c2),Training,1,1,78,0.4588339118278573,56.28,60.37440000000003,2.441228666577131,699.6227880794761,213.192,3.494200000000001
2150,2153,20930-10-3,O=C(OC(C#CC)(c1ccccc1)c2ccccc2)NC3CCCCC3,Training,1,0,134,0.7894201780378419,38.33,103.60370000000006,1.9377057565774116,728.6051592449444,347.4580000000002,5.012400000000004
2151,2154,20970-16-5,n1nc(NN)c2cccnc2(c1),Training,1,1,60,0.4646516791648335,76.72,45.14310000000001,2.7909670297392637,394.4237978552908,161.16799999999998,0.3103999999999999
2152,2155,20983-67-9,O=[N+]([O-])c1ccc(cc1)Nc2ccc(cc2)Cl,Training,1,1,86,0.6599550499960726,55.17,67.83110000000002,2.1337521576418896,523.2068217496917,248.66899999999998,3.9918000000000013
2153,2156,210245-96-8,OCC3OC(Oc2ccc(N=Nc1ccc(cc1)N(C)C)cc2)C(O)C(O)C3(O),Training,0,0,156,0.5361974682504619,127.34,105.78220000000005,1.6226402090164758,809.9711772621879,403.43500000000006,1.3466999999999996
2154,2157,2106-54-9,O=C(O)C(F)(F)C(F)(C(F)(F)C(F)(C(F)(F)Cl)Cl)Cl,Training,0,0,114,0.5925347586647163,37.3,47.713800000000006,5.989640448872494,377.17078534845723,363.41499999999996,3.9823999999999993
2155,2158,2107-76-8,O=C2Oc1cc(O)cc(O)c1C(=C2)C,Training,0,0,72,0.6204810517595596,70.67,50.550600000000024,3.0142112840201314,553.7859331372656,192.16999999999996,1.5126199999999996
2156,2159,2113-57-7,c1ccc(cc1)c2cccc(c2)Br,Training,0,0,64,0.6945848540367181,0.0,59.578000000000024,2.4751856733635376,392.8790477621569,233.10799999999995,4.116100000000002
2157,2160,21145-77-7,O=C(c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C)C,Training,0,0,104,0.6616827347493545,17.07,81.01650000000005,2.7546318164475494,534.866419318812,258.4049999999999,4.792620000000005
2158,2161,211-91-6,c1ccc5c(c1)ccc4cc3cccc2C=Cc(c23)c45,Training,1,1,92,0.2473325144876158,0.0,87.88800000000003,2.1582758133499533,1035.8853209972094,252.31599999999997,5.6300000000000034
2159,2162,2122-77-2,OCCOc1cc(c(cc1Cl)Cl)Cl,Training,0,0,72,0.8244669791656941,29.46,54.05280000000002,2.8790673645768767,301.68576775728627,241.50099999999998,3.017900000000001
2160,2163,21229-99-2,ONc1ccc(cc1)Sc2ccccc2,Training,1,1,76,0.7697675616548271,32.26,62.416200000000025,2.1139607477057156,413.39706969850045,217.293,3.6389000000000014
2161,2164,21232-47-3,[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c2ccc(c(c2)Cl)Cl,Training,0,0,98,0.3640959121283675,38.43,78.29940000000002,2.360725025179113,658.1727973002088,336.005,6.225900000000001
2162,2165,21247-98-3,OCc4c5ccccc5(c1ccc2cccc3ccc4(c1c23)),Training,1,0,104,0.32954103958388603,20.23,93.57480000000005,2.227932205150175,1138.5980587215813,282.34200000000004,5.229500000000003
2163,2166,212-54-4,c1ccc5c(c1)ccc4ccc3c2ccccc2Cc3c45,Training,1,1,98,0.3216223323659576,0.0,89.69600000000004,1.9732249212223056,1008.7771398986744,266.34299999999996,5.564200000000003
2164,2167,21314-05-6,O=[N+]([O-])c1ccc(cc1)n3cnc2c(ncnc23)N,Training,1,1,94,0.5458519677222926,112.75999999999999,67.72680000000001,2.1396099849791006,764.4563880017397,256.22499999999997,1.3058999999999996
2165,2168,21340-68-1,O=C(OC)C(Oc1ccc(cc1)c2ccc(cc2)Cl)(C)C,Training,0,0,110,0.788353455650856,35.53,83.61100000000005,2.156526880739244,615.4884096326963,304.773,4.337400000000003
2166,2169,213-46-7,c1ccc5c(c1)ccc3c5(ccc2c4ccccc4(ccc23)),Training,1,1,102,0.2915258276662409,0.0,96.46600000000005,2.0413785020816704,1071.5478172121288,278.354,6.299400000000004
2167,2170,21362-69-6,O(C)C6(OC2CCC3C4CCC1CC5C(CC1(C)C4(CCC23(C)))S5)(CCCC6),Training,0,0,158,0.3990152978955594,18.46,115.35800000000009,1.2343655169338694,630.0373833068998,404.66000000000025,6.424900000000007
2168,2171,21388-97-6,O=C(OCc1cccc(c1)[N+](=O)[O-])C,Training,0,0,74,0.4174666573167121,69.44,48.56640000000002,2.732051484694785,361.5845163250598,195.17399999999998,1.6579
2169,2172,21416-67-1,O=C1NC(=O)CN(C1)CC(N2CC(=O)NC(=O)C2)C,Training,0,1,104,0.5400927830602834,98.82,63.77440000000002,1.907792685909168,404.41112254140677,268.273,-2.708299999999996
2170,2173,214-17-5,c4ccc5cc2c(ccc1c3ccccc3(ccc12))cc5(c4),Training,0,1,102,0.23019675559525427,0.0,96.46600000000005,2.021674669876966,1160.0478172121288,278.354,6.299400000000004
2171,2174,21466-07-9,O=P(O)(O)Oc1c(cc(cc1Br)Br)c2cc(cc(c2(O))Br)Br,Training,0,0,118,0.41224414599179465,86.99000000000001,97.0149,2.77139057514304,789.5714627390927,581.7730000000001,5.580700000000003
2172,2175,2148-31-4,O=C(O)C(NC(=O)C)CSC(=CCl)Cl,Training,1,1,80,0.7853316624151875,66.4,57.48750000000001,4.1062856056834836,257.3194622955766,258.126,1.5854000000000001
2173,2176,21490-63-1,O1C(C)C1C,Training,1,0,30,0.3853608395723411,12.53,20.008999999999997,2.2034403442173716,36.91260938324327,72.107,0.7936
2174,2177,2150-55-2,O=C(O)C1N=C(N)SC1,Training,0,0,50,0.5226350030994845,75.67999999999999,35.5042,2.573209706327754,167.9505705238371,146.171,-0.4988999999999997
2175,2178,215226-70-3,O=CC(=C(C(=O)O)Cl)CCl,Training,1,1,56,0.40300136219752675,54.370000000000005,37.29880000000001,4.5889837618425995,185.33208472898127,182.98999999999998,1.0015999999999998
2176,2179,215226-71-4,O=CC(=C(C(=O)O)Cl)C,Training,1,1,50,0.46525322351544224,54.370000000000005,32.25279999999999,4.471772749925975,171.041920831875,148.545,0.7827
2177,2180,215226-73-6,O=C(O)C(=C(CCl)C(Cl)Cl)Cl,Training,1,1,64,0.6054761044210079,37.3,46.728800000000014,4.67962275875625,186.92143908728139,237.89700000000002,2.6064000000000007
2178,2181,215226-74-7,O=C(O)C(=C(C(=O)O)Cl)CCl,Training,0,1,62,0.5222222522879892,74.6,38.8706,4.831555035985237,220.52230736518902,198.98899999999998,0.8873000000000001
2179,2182,215245-16-2,N#CCCN(c1cc(NC(=O)C)c(cc1(OC))n2nc3c(n2)c(c(N)cc3Br)Cl)CC,Training,1,1,162,0.4620272316719686,122.08999999999999,124.96010000000004,2.2302084445634036,1188.7106777953807,506.7920000000002,4.125580000000003
2180,2183,2154-67-8,O=C(O)C1=CC(N(O)C1(C)C)(C)C,Training,0,0,74,0.6452566377929927,60.769999999999996,47.50230000000003,3.170738037385574,278.5844015380891,185.22299999999998,1.2593999999999999
2181,2184,2154-68-9,O=C(O)C1CC(N(O)C1(C)(C))(C)C,Training,0,0,76,0.6499624260255698,60.769999999999996,47.52630000000002,3.0015785287283747,235.01431330942617,187.239,1.3393
2182,2185,215-58-7,c2ccc3cc4c5ccccc5(c1ccccc1c4(cc3(c2))),Training,1,1,102,0.23019675559525438,0.0,96.46600000000005,2.174067242281771,1072.2978172121288,278.354,6.299400000000003
2183,2186,215-62-3,n1c5ccccc5(cc4c1c2ccccc2c3ccccc34),Training,1,1,102,0.2617854022427602,12.89,94.26100000000002,2.1740672422817715,1078.1666469437955,279.34200000000004,5.694400000000004
2184,2187,2160-93-2,OCCN(CCO)C(C)(C)C,Training,0,0,68,0.6130608388131435,43.7,45.49760000000002,3.875658580581269,92.75540547235174,161.24499999999998,0.07149999999999967
2185,2188,21626-89-1,O=C3c1ccccc1CN4C(=O)c2ccccc2CN34,Training,0,1,98,0.7316730054881672,40.620000000000005,72.63100000000003,1.8425469838360606,675.2616608169708,264.28399999999993,2.2134
2186,2189,21638-36-8,O=C2NC(C)CN2(N=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,90,0.4805068834097903,100.98,57.65610000000001,2.0458585767844966,481.0953332700515,238.203,0.9354
2187,2190,2164-17-2,O=C(Nc1cccc(c1)C(F)(F)F)N(C)C,Training,0,0,88,0.7928812498481534,32.34,54.14970000000002,2.8751990386596566,387.8956862132586,232.20499999999993,2.7989000000000015
2188,2191,216-48-8,c1ccc2c(c1)ccc3c5cccc4C=Cc(cc23)c45,Training,1,1,92,0.31322689934671355,0.0,87.88800000000005,2.1350127479593017,1035.8853209972094,252.31599999999997,5.6300000000000034
2189,2192,21655-84-5,n2ccc1c3ccccc3([nH]c1c2C),Training,1,1,68,0.5684270068624611,28.68,58.33670000000002,2.6327288472456116,607.8208026305191,182.22599999999997,3.0245200000000008
2190,2193,21711-71-7,O=Nc1ccccc1c2ccccc2,Training,1,1,68,0.6516938030483792,29.43,57.33300000000003,2.5661770737511125,437.08453424031387,183.21,3.7515000000000027
2191,2194,217-59-4,c1ccc3c(c1)c2ccccc2c4ccccc34,Training,1,1,84,0.36517781288626455,0.0,78.96000000000005,2.463012369730741,651.5360736465454,228.29399999999998,5.146200000000003
2192,2195,2177-18-6,O=C(OC=C)C=C,Training,0,0,38,0.29064876032105746,26.3,26.48599999999999,3.356711224829561,94.25327665163482,98.101,0.8590999999999999
2193,2196,21794-55-8,O=C1c4cccc(OC)c4(C(=O)c2c(O)c3c(c(O)c12)CC(O)(C(=O)C)CC3(O)),Training,1,1,150,0.4717127840227535,141.36,98.54220000000002,2.036880416888468,1116.3946715333773,398.3670000000002,1.1814999999999993
2194,2197,2179-59-1,C=CCSSCCC,Training,0,Non Predicted,48,0.33383900884766726,0.0,45.404000000000025,2.6162930904179853,52.49022499567306,148.296,2.9638000000000018
2195,2198,218-01-9,c1ccc2c(c1)ccc3c4ccccc4(ccc23),Training,1,1,84,0.36517781288626455,0.0,78.96000000000005,2.3076388675027784,797.2526221384024,228.29399999999998,5.146200000000003
2196,2199,218-02-0,n1ccc2c(c1)ccc3c4ccccc4(ccc23),Training,1,1,84,0.40324929163893447,12.89,76.75500000000004,2.3076388675027784,802.8244038631083,229.28199999999998,4.541200000000003
2197,2200,21802-46-0,n5cnc1c(ncn1C(c2ccccc2)(c3ccccc3)c4ccccc4)c5N,Training,1,1,140,0.4755070080612557,69.62,114.34140000000001,1.9702415080022657,1151.3100448768996,377.45100000000014,4.248700000000002
2198,2201,218-08-6,n1cccc2c1ccc3c4ccccc4(ccc23),Training,1,1,84,0.40324929163893447,12.89,76.75500000000004,2.3076388675027784,802.8244038631083,229.282,4.541200000000003
2199,2202,21811-73-4,O=C(O)c2c1C(=O)c3cc(c(O)c(c3(Oc1c(c(c2Cl)Cl)Cl))Br)Br,Training,0,1,124,0.3132141225706892,87.74,99.04409999999999,2.7402770139170745,1123.7595771670103,517.3399999999999,5.8352
2200,2203,218-19-9,n1cccc2ccc3c4ccccc4(ccc3(c12)),Training,1,1,84,0.40324929163893447,12.89,76.75500000000004,2.307638867502778,802.8244038631085,229.28199999999998,4.541200000000003
2201,2204,218-21-3,n1cccc2c1ccc3c4ncccc4(ccc23),Training,1,1,84,0.4275381218352279,25.78,74.55000000000003,2.3076388675027784,806.311272164364,230.26999999999998,3.936200000000002
2202,2205,218-34-8,n1cccc2ccc3c4ncccc4(ccc3(c12)),Training,1,1,84,0.4275381218352279,25.78,74.55000000000004,2.307638867502778,806.3112721643643,230.26999999999998,3.9362000000000013
2203,2206,2185-92-4,Nc1ccccc1c2ccccc2,Training,1,1,64,0.6524355721249985,26.02,56.29040000000002,2.5360704460016144,392.8790477621569,169.227,2.9358000000000013
2204,2207,219-08-9,c1ccc4c(c1)ccc3c4(ccc2c3(C=CC2)),Training,1,1,80,0.48303903510516016,0.0,74.19200000000004,2.252577499021243,763.4392680218137,216.28299999999996,4.562300000000002
2205,2208,21919-05-1,O=C(N)c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N2CC2,Training,1,1,94,0.4687113188102086,132.38,60.481700000000004,2.673854577841607,566.3215769780918,252.18599999999992,0.4219
2206,2209,22008-60-2,O=CNC(C(=O)NC(C(=O)O)Cc1ccccc1)CCSC,Training,0,0,120,0.5497872328979173,95.50000000000001,85.69920000000005,2.692791112339322,495.57563123062533,324.4020000000001,0.6662000000000008
2207,2210,220168-39-8,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3,Training,1,1,130,0.6539601554967026,55.839999999999996,95.70000000000003,1.7626292719901848,850.9540342874562,347.37000000000006,4.032600000000003
2208,2211,220168-41-2,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(OC)cc3,Training,1,1,142,0.6067636155497574,65.07,102.25200000000004,1.7579631633964248,910.6767418311751,377.39600000000013,4.041200000000003
2209,2212,220168-43-4,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C,Training,1,1,136,0.6344728616428695,55.839999999999996,100.43700000000004,1.7661185636188939,892.6154953126836,361.3970000000001,4.341020000000004
2210,2213,220168-45-6,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)Cl,Training,1,1,136,0.6016773364680534,55.839999999999996,100.71000000000002,1.7661185636188939,898.4843250443503,381.81500000000005,4.6860000000000035
2211,2214,220168-47-8,O=Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,Training,1,1,140,0.4833789884132209,72.91,101.0875,1.7664619750467174,939.6807249693499,375.38000000000005,3.845100000000003
2212,2215,220168-52-5,N#Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,Training,1,1,138,0.6346788524787019,79.63,100.415,1.7693430798536525,980.5551558736954,372.38000000000005,3.9042800000000026
2213,2216,220168-55-8,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-],Training,1,1,146,0.4653570168789269,98.97999999999999,102.35440000000006,1.7669104667433417,990.6994966464488,392.36700000000013,3.940800000000004
2214,2217,220168-56-9,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C(C)(C)C,Training,1,1,154,0.5404547368512334,55.839999999999996,114.40000000000005,1.7671894792007556,977.1670267899905,403.4780000000002,5.330100000000005
2215,2218,22056-82-2,O=CCOCC,Training,0,0,36,0.36418087213045325,26.3,22.55699999999999,2.488403771876112,34.529325012980806,88.106,0.2218
2216,2219,2206-89-5,O=C(OCCCl)C=C,Training,1,1,46,0.3265159453687757,26.3,31.875999999999987,3.1114301208164354,90.42945954287094,134.56199999999998,0.9543999999999999
2217,2220,22071-15-4,O=C(O)C(c1cccc(c1)C(=O)c2ccccc2)C,Training,0,0,96,0.8528036890699656,54.37,72.36730000000003,2.3400417314396122,602.4009276194483,254.285,3.1057000000000015
2218,2221,2208-41-5,O=C(NCCc2c[nH]c1cc(O)c(OC)cc12)C,Training,0,0,96,0.7683306980782239,74.35000000000001,68.90320000000003,2.258192745358957,574.8651986982553,248.28199999999998,1.5606999999999993
2219,2222,22089-22-1,O=P1(OCCCN1(CCCl))N(CCCl)CCCl,Training,1,1,102,0.5326578649267879,32.78,73.48150000000004,2.7964710856900235,262.6255211294483,323.5880000000001,2.8352000000000013
2220,2223,2210-28-8,O=C(OCCC)C(=C)C,Training,0,0,52,0.42516617491283853,26.3,36.06399999999999,3.3940489484742136,116.08455842683315,128.171,1.5157
2221,2224,2212-67-1,O=C(N1CCCCCC1)SCC,Training,0,0,70,0.6288315334758273,20.310000000000002,53.56900000000004,2.3197705033828684,141.4639615981846,187.308,2.735500000000001
2222,2225,2212-99-9,O=CC2=CC1CC(C)(C)CC1C34(C(=O)OC(O)C24(C3)),Training,1,1,102,0.5733060273485282,63.60000000000001,65.72380000000004,1.8878133738361107,534.2636638905316,262.305,1.4294
2223,2226,2213-00-5,O=CC2=CC1CC(C)(C)CC1C3(C(=O)OC)(CC23(C=O)),Training,1,1,108,0.5834734441294178,60.440000000000005,71.70500000000004,2.1371973100535517,532.5949619669784,276.33199999999994,1.9261
2224,2227,2213-63-0,n1c2ccccc2(nc(c1Cl)Cl),Training,0,1,60,0.651241091915693,25.78,49.558000000000014,2.839519942810835,387.82741620210186,199.04,2.9366000000000003
2225,2228,2216-15-1,O=[N+]([O-])c1ccc(cc1)N(CC)CC,Training,1,1,76,0.5459497605091654,46.38,56.65740000000004,2.866968522578532,304.402966410215,194.23399999999992,2.4410000000000007
2226,2229,22181-94-8,O=C(OCC)CNC(=O)CCCCSC=2NC=NC1=NC=NC1=2,Training,0,1,124,0.3065100246681859,109.86,85.01740000000004,1.5989961231435106,618.3279649500995,337.40500000000003,1.2461999999999993
2227,2230,22204-53-1,O=C(O)C(c1ccc2cc(OC)ccc2(c1))C,Training,0,0,88,0.8810778082204155,46.53,66.55080000000004,2.4789644386388336,560.3959195741091,230.26299999999998,3.036500000000002
2228,2231,2221-41-2,n2c1occc1c(OC)c3cc(OC)ccc23,Training,1,1,86,0.6771853338301166,44.49000000000001,64.61900000000003,2.4578394149482805,687.5040859577507,229.23499999999999,2.9982000000000015
2229,2232,22216-66-6,O(c1ccc(cc1)[Se]c2ccc(OC)cc2)C,Training,1,0,88,0.7925638923465294,18.46,71.01000000000003,2.0779784523671614,417.0858125246547,293.224,1.3588
2230,2233,2223-82-7,O=C(OCC(C)(C)COC(=O)C=C)C=C,Training,0,0,84,0.4939228767502408,52.6,56.093000000000025,3.953443955168513,239.76148676434332,212.24499999999998,1.471
2231,2234,2224-15-9,O(CCOCC1OC1)CC2OC2,Training,1,1,70,0.3963780312802888,43.52,41.11800000000001,1.3077815462714806,115.01955000865388,174.19599999999997,-0.18280000000000007
2232,2235,2226-96-2,ON1C(C)(C)CC(O)CC1(C)C,Training,1,0,72,0.5815016650104231,43.7,47.024300000000025,2.835521890302059,159.36734879116756,173.25599999999997,1.3895
2233,2236,2227-17-0,C=1(C(=C(C(C=1Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,Training,1,0,110,0.3412620690813267,0.0,92.09599999999998,2.8191239714596743,530.4237512704516,474.6399999999999,7.725599999999998
2234,2237,22316-47-8,O=C3N(c1ccccc1)c2cc(ccc2N(C(=O)C3)C)Cl,Training,0,0,106,0.757656922358945,40.620000000000005,83.06700000000004,2.2371936988129644,715.4718451602735,300.745,3.3712000000000018
2235,2238,22338-69-8,O=C(O)C4(C)(CCCC2(C)(C4(CCC13(CC(C(=C)C1(O))CCC23)))),Training,0,0,128,0.7182032888446533,57.53,88.83560000000004,1.7760810809207284,569.2340945668728,318.45700000000005,4.010900000000003
2236,2239,2234-13-1,c12(c(c(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl),Training,0,0,96,0.30797644353958303,0.0,84.02799999999999,3.2161246449441507,562.85273182753,403.7339999999999,8.067
2237,2240,22349-59-3,c1ccc2c(c1)ccc3c2c(ccc3C)C,Training,1,1,78,0.4710734601666233,0.0,70.92800000000004,2.644748799899825,677.9984465766784,206.28799999999995,4.609840000000003
2238,2241,22433-76-7,O=C(Nc1ccc2ncccc2(c1))C,Training,1,0,70,0.741315224108568,41.99,56.04670000000002,2.4574956097268665,479.42615539699864,186.214,2.1932
2239,2242,2243-47-2,Nc1cccc(c1)c2ccccc2,Training,1,1,64,0.6524355721249985,26.02,56.29040000000002,2.4751856733635376,392.8790477621569,169.227,2.9358000000000013
2240,2243,2243-61-0,Nc1ccc(N)c2ccccc12,Training,1,1,60,0.5760063964521945,52.04,52.772800000000004,2.946471324842402,380.60813525322834,158.204,2.0042
2241,2244,2243-62-1,Nc1cccc2c(N)cccc12,Training,1,1,60,0.5760063964521945,52.04,52.772800000000004,2.9433728520613918,379.8581352532283,158.204,2.0042
2242,2245,2243-78-9,O=[N+]([O-])c2cc(N)ccc2(c1ccc(N)cc1),Training,1,1,86,0.4692910837938651,95.17999999999999,67.35720000000002,2.5834780001436775,564.4634663423765,229.239,2.4262000000000006
2243,2246,2244-16-8,O=C1C(=CCC(C(=C)C)C1)C,Training,0,0,60,0.5247132375688095,17.07,46.30200000000003,2.6982942003127257,223.02727634487286,150.22099999999998,2.4879000000000007
2244,2247,224-41-9,c1ccc4c(c1)ccc3cc5ccc2ccccc2c5(cc34),Training,1,1,102,0.23019675559525438,0.0,96.46600000000005,2.0509694788679025,1075.2978172121288,278.354,6.299400000000003
2245,2248,224-42-0,n2c5ccc1ccccc1c5(cc4c2ccc3ccccc34),Training,1,1,102,0.26178540224276026,12.89,94.26100000000002,2.050969478867902,1081.1666469437955,279.342,5.6944000000000035
2246,2249,224-53-3,n4c2c(ccc1ccccc12)cc5ccc3ccccc3c45,Training,1,1,102,0.26178540224276026,12.89,94.26100000000004,2.050969478867903,1081.1666469437955,279.34200000000004,5.6944000000000035
2247,2250,22506-53-2,O=[N+]([O-])c3ccc4c1cccc2c1c(ccc2[N+](=O)[O-])c4(c3),Training,1,1,106,0.4067617049069634,86.28,81.6868,2.121100708572098,994.8475196627456,292.25,4.303600000000002
2248,2251,225366-91-6,Fc1ccc2ncccc2(c1(F)),Training,1,1,60,0.5840485195000186,12.89,41.659000000000006,2.9077745072579826,425.7980911891212,165.14199999999997,2.513000000000001
2249,2252,2255-17-6,O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1C,Training,1,1,94,0.4596368040107207,87.9,60.085900000000024,2.9896494871249075,466.5539249166925,261.16999999999996,2.682920000000001
2250,2253,2255-50-7,Oc3cccc2c3(nc1occc1c2(OC)),Training,1,1,80,0.6776112456478687,55.49000000000001,59.731800000000035,2.5903209308287534,672.3862681270574,215.208,2.6952000000000007
2251,2254,22603-58-3,O=[N+]([O-])c1cc(c(c(c1(N))[N+](=O)[O-])C)[N+](=O)[O-],Training,1,1,90,0.4749481729674378,155.44000000000003,55.554599999999986,3.756255091963571,501.40572377620146,242.14699999999996,1.30182
2252,2255,22608-53-3,O=P(OC)(SC)SC,Training,0,0,50,0.610726474842043,26.3,41.64550000000002,3.7910098125875016,86.43699516085105,172.211,2.4669000000000008
2253,2256,226237-61-2,[O-][n+]2c3occc3(c(OC)c1ccccc12),Training,0,1,80,0.46165863289561987,49.31,59.23200000000003,2.6353466547386812,672.3862681270574,215.208,2.2279999999999998
2254,2257,226-36-8,n3c5ccc1ccccc1c5(cc4ccc2ccccc2c34),Training,1,1,102,0.26178540224276026,12.89,94.26100000000004,2.019425486081905,1076.6666469437955,279.34200000000004,5.6944000000000035
2255,2258,2270-40-8,O=C(OCC34(CCC(=CC4(OC2C(O)C(OC(=O)C)C3(C)(C12(OC1))))C))C,Training,0,0,144,0.45435834168999556,94.59,89.06880000000005,1.8560054585522228,681.375120896635,366.4100000000002,1.1248999999999996
2256,2259,2275-23-2,O=C(NC)C(C)SCCSP(=O)(OC)OC,Training,1,0,96,0.5438589639351799,64.63000000000001,70.06920000000004,3.7569931470473055,256.42286534333675,287.34299999999996,1.9881999999999997
2257,2260,22755-15-3,O=C(Nc1ccc2ccc3cccc4ccc1c2c34)C,Training,1,1,96,0.49937843641001334,29.1,84.44970000000005,2.2262249326209163,939.7018240567713,259.308,4.542400000000002
2258,2261,2277-92-1,O=C(Nc1cc(cc(c1(O))Cl)Cl)c2c(O)c(cc(c2Cl)Cl)Cl,Training,0,1,116,0.45201183701412734,69.56,89.21679999999999,2.473312457896679,752.7513706873333,401.46000000000004,5.6171000000000015
2259,2262,2278-22-0,O=C(OO[N+](=O)[O-])C,Training,1,1,46,0.2837236650698262,78.67,19.845399999999994,3.1818458670936187,94.9962973431761,121.04799999999999,-0.32720000000000005
2260,2263,22788-18-7,O=C(O)CCOP(=O)(N)N(CCCl)CCCl,Training,1,1,96,0.49179639404574726,92.86,63.01170000000002,4.2268964706915435,260.7713808889336,293.087,1.3241
2261,2264,22868-29-7,n1c(oc2ccccc12)c3cccc(c3)Cl,Training,0,0,78,0.6266308985958802,26.03,64.45500000000003,2.188768834307986,611.9825666252441,229.666,4.148200000000002
2262,2265,22897-08-1,O=C1c5c(O)ccc(OC)c5(Oc3c1c(OC)cc2OC4OC=CC4(c23)),Training,1,1,132,0.7078784818909116,87.36000000000001,92.14080000000004,2.002842191444186,1158.449620566489,354.314,3.0150000000000015
2263,2266,22994-85-0,O=C(NCc1ccccc1)Cn2ccnc2[N+](=O)[O-],Training,1,1,98,0.6436381792760206,90.06,67.17010000000002,1.9102319013435463,579.670248604383,260.253,1.1076999999999997
2264,2267,22996-17-4,O=[N+]([O-])c1cc(N)ccc1CO,Training,1,0,64,0.3855019856702798,89.39,43.43160000000001,3.213317997926682,311.5198400095355,168.152,0.6693
2265,2268,230-27-3,n2cccc3ccc1ccccc1c23,Training,1,1,66,0.48189757611829237,12.89,59.249000000000024,2.6103186874159423,544.2063511621126,179.22199999999998,3.3880000000000017
2266,2269,2303-16-4,O=C(N(C(C)C)C(C)C)SCC(=CCl)Cl,Training,1,1,88,0.759620026022307,20.310000000000002,69.75400000000003,4.27920995877855,233.57688747399035,270.22499999999997,4.277400000000004
2267,2270,2303-17-5,O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl,Training,1,1,94,0.7401533625188045,20.310000000000002,74.55000000000003,4.395102108176326,267.2377071841887,304.66999999999996,4.843900000000003
2268,2271,23043-60-9,n2c1ccccc1c(N)c3c2cccc3(N),Training,1,1,78,0.4414472626928828,64.92999999999999,68.07380000000002,2.6154418174030747,689.1378427386807,209.252,2.5523999999999996
2269,2272,23043-62-1,n2c1ccccc1c(N)c3cc(N)ccc23,Training,1,1,78,0.4414472626928828,64.92999999999999,68.07380000000002,2.5581440319024598,689.1378427386807,209.252,2.5524000000000004
2270,2273,23045-12-7,n2c1ccccc1c(N)c3cc(ccc23)C,Training,1,1,78,0.5756714816531846,38.91,68.39840000000002,2.5581440319024598,686.695477667872,208.264,3.278620000000001
2271,2274,23045-35-4,O=[N+]([O-])c2ccc3nc1ccccc1c(N)c3(c2),Training,1,1,88,0.40183043258749807,82.05,70.31580000000001,2.448759141063502,783.6373142097777,239.234,2.8784
2272,2275,230-46-6,n1cccc3c1ccc2cccnc23,Training,1,0,66,0.4969799703454515,25.78,57.044000000000025,2.610318687415942,547.2925174892929,180.20999999999998,2.7830000000000004
2273,2276,2304-83-8,O=C4C=Cc2c(ccc1c3ccccc3(ccc12))C4(=O),Training,0,1,94,0.4540836879842761,34.14,79.82550000000005,2.1754624343476805,932.7045318677233,258.276,3.771600000000002
2274,2277,2304-85-0,O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34,Training,1,1,84,0.6982305743590628,34.14,70.67700000000002,2.3142676253443177,738.9470344459994,232.23799999999997,3.2588000000000017
2275,2278,2307-69-9,O=S(=O)(OC(C)C)c1ccc(cc1)C,Training,1,1,78,0.7236693214856907,43.370000000000005,54.585800000000035,2.9896198797139357,389.8802168771814,214.286,2.10872
2276,2279,23077-88-5,O=C1C(O)=C(Oc2cc(OCCO)cc(O)c12)c3ccc(OCCO)c(OCCO)c3,Training,0,1,166,0.3112978118870017,159.04999999999998,108.99200000000003,2.1207967334909354,1105.4912523183543,434.3970000000002,0.9844999999999995
2277,2280,2310-17-0,O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl,Training,0,1,116,0.6822621139060052,53.60000000000001,90.61200000000004,2.252666124659633,719.6059926791268,367.81600000000003,4.236100000000003
2278,2281,23102-68-3,O2C3c4cscc4(c1cscc1C23),Training,1,1,64,0.5998695020452361,12.53,54.19900000000002,2.1302838621203626,438.3360162491804,206.291,3.6026000000000016
2279,2282,2314-61-6,c1ccc(cc1)C2=CSC(=S)S2,Training,0,1,60,0.6354409012473625,0.0,58.46600000000002,2.51280716084191,410.5936210313387,210.34799999999998,4.206090000000001
2280,2283,2314-97-8,FC(F)(F)I,Training,1,0,32,0.4097641275673615,0.0,20.075,3.0237157840738176,22.364527976600282,195.909,1.9411999999999998
2281,2284,23165-19-7,O1CC[N+](C)(C)CC1,Training,0,0,48,0.4076014545808453,9.23,32.66139999999998,2.3278828794070434,72.59772060569361,116.18399999999998,0.09299999999999997
2282,2285,23184-66-9,O=C(N(c1c(cccc1CC)CC)COCCCC)CCl,Training,1,0,118,0.38922809246015416,29.540000000000003,89.13100000000006,3.0405929299275014,426.16629034609736,311.85299999999995,4.1574000000000035
2283,2286,2319-96-2,c1ccc2cc3c(cc2(c1))cc(c4ccccc34)C,Training,1,1,90,0.2837498834433012,0.0,83.69700000000005,2.2884671032316684,916.7400111490208,242.32099999999997,5.454620000000004
2284,2287,2322-45-4,O=C(Nc1ccccc1)C(C)(C)Br,Training,0,0,70,0.7935482034497863,29.1,58.07770000000003,2.663831680927329,289.54309734440886,242.11599999999996,2.7986000000000013
2285,2288,23245-64-9,N#Cc2cccc1c2(cccc1[N+](=O)[O-]),Training,1,1,72,0.5220686331028395,66.92999999999999,55.317400000000006,2.8980376816110778,584.6478823313822,198.18099999999995,2.6196800000000016
2286,2289,23246-96-0,O=C1OC3CCN2CC=C(COC(=O)C(O)(C(=C)CC1(=CC))CO)C23,Training,1,1,136,0.3932474725590208,96.3,88.44960000000002,1.9398456987707322,666.4774413288604,349.3830000000001,0.08529999999999976
2287,2290,23250-39-7,n2c1ccccc1c(N)c3cc(ccc23)Cl,Training,1,1,78,0.597118193447206,38.91,68.67140000000003,2.5581440319024598,691.8927302408441,228.68200000000002,3.6236000000000015
2288,2291,23282-20-4,O=C3C(=CC4OC2C(O)C(O)C(C)(C12(OC1))C4(CO)(C3(O)))C,Training,0,0,122,0.4188544549066065,119.75000000000001,71.75420000000003,1.9834441692781182,582.4400371025819,312.318,-1.866899999999999
2289,2292,23355-64-8,O=[N+]([O-])c2cc(c(N=Nc1ccc(cc1Cl)N(CCO)CCO)c(c2)Cl)Cl,Training,1,1,144,0.3539401635817866,111.56,105.12900000000003,2.2874715738823665,834.5492969371484,433.6790000000002,4.761400000000004
2290,2293,23355-97-7,O2C(c1ccccc1)C2C,Training,0,1,52,0.5359587787679255,12.53,39.73000000000002,2.2038147347065578,217.42969243757128,134.17799999999997,2.1464
2291,2294,23434-96-0,O=C(OC)C(N)Cc1ccc(cc1)Cl,Training,0,0,76,0.7723460759810249,52.32,55.147400000000026,2.601411312406869,310.402966410215,213.66400000000002,1.3828
2292,2295,23452-05-3,O=C2Oc1cc(O)cc(c1c3cc(OC)cc(O)c23)C,Training,0,0,102,0.5255869331801049,79.9,74.60860000000002,2.640657095285688,892.2742905385672,272.256,2.6744200000000005
2293,2296,23511-78-6,C(CBr)C(Br)Br,Training,1,1,38,0.6825510684277248,0.0,40.05300000000001,2.6272148478988635,27.219280948873624,280.78499999999997,2.8873000000000006
2294,2297,23564-05-8,O=C(OC)NC(Nc1ccccc1(NC(NC(=O)OC)=S))=S,Training,1,0,118,0.6037316575875216,100.72000000000001,89.96480000000001,2.7297769021233163,543.2439175521262,342.40200000000004,1.7922000000000002
2295,2298,235760-36-8,O=[N+]([O-])c2c1nsnc1c(cc2C)C,Training,1,1,72,0.533015166031674,68.92,53.54340000000001,2.9315925771027724,520.5259032994917,209.23,2.2163399999999998
2296,2299,235760-37-9,n1c2c(ns1)c(cc(c2(N))C)C,Training,1,1,62,0.6281788005245783,51.8,51.30140000000001,2.968394217607692,433.04074784352395,179.24799999999996,1.89034
2297,2300,2358-84-1,O=C(OCCOCCOC(=O)C(=C)C)C(=C)C,Training,0,0,96,0.3638810601740942,61.830000000000005,62.36500000000003,3.359569854387089,276.01784906215136,242.27099999999996,1.2416000000000003
2298,2301,23590-58-1,n1nc(c2cccnc2(c1))Cl,Training,0,0,54,0.5963278359800787,38.67,42.34300000000001,2.913161163604861,382.84739939098546,165.583,1.6782
2299,2302,23590-59-2,n1nc(c2ncccc2(c1))Cl,Training,1,0,54,0.5963278359800787,38.67,42.34300000000001,2.913161163604861,382.84739939098546,165.583,1.6782
2300,2303,23590-73-0,n1nc(NN)c2ncccc2(c1),Training,1,1,60,0.4646516791648335,76.72,45.14310000000001,2.7909670297392637,394.4237978552908,161.168,0.3103999999999997
2301,2304,2363-23-7,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])SC,Training,1,1,74,0.43707348388644557,86.28,51.53180000000002,3.274414445393387,393.2762266208624,214.20199999999997,2.2249
2302,2305,23696-28-8,O=C(NCCO)c2c([n+]([O-])c1ccccc1[n+]2([O-]))C,Training,1,1,100,0.555006328564981,103.21,66.02400000000003,2.6439769138931637,642.3973673102854,263.25300000000004,-0.8628799999999994
2303,2306,23702-49-0,O=C1Oc3cccc4ccc2cccc1c2c34,Training,0,1,80,0.3349315604396938,30.21,68.68200000000003,2.5547746199023598,902.7633917130946,220.22699999999998,3.5372000000000012
2304,2307,23703-14-2,O1CC1Cc2ccc(cc2)c3ccccc3,Training,1,1,80,0.7080598669839787,12.53,65.32200000000003,1.8104235225780867,454.5534417002411,210.276,3.294900000000002
2305,2308,2371-42-8,OC1(C)(CC2CCC1(C)C2(C)(C)),Training,0,0,70,0.589161276284615,20.23,49.85280000000003,2.4686245462083636,217.0440022382591,168.27999999999997,2.5836000000000006
2306,2309,2373-51-5,CSCCl,Training,1,1,26,0.4465731001574195,0.0,24.234999999999996,1.9747448713915894,8.0,96.582,1.5457
2307,2310,2373-98-0,Oc1cc(ccc1(N))c2ccc(N)c(O)c2,Training,1,1,82,0.4326071001734573,92.5,64.03240000000001,2.5020803743746223,489.037124074059,216.24,1.9291999999999996
2308,2311,23740-25-2,O=C2c4nccc5cc1OCOc1c(c3ccc(OC)cc23)c45,Training,1,1,112,0.5403712067400622,57.650000000000006,83.28650000000003,1.9810047157678192,1009.5644858537808,305.289,3.1835000000000013
2309,2312,2379-74-0,O=C2c1c(cc(cc1SC2=C4C(=O)c3c(cc(cc3S4)Cl)C)Cl)C,Training,0,1,120,0.506814016864605,34.14,99.779,1.8610157994777297,913.4986610583042,393.3160000000001,6.098840000000004
2310,2313,2381-15-9,c1ccc3c(c1)ccc2cc4ccc(cc4(cc23))C,Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.2321129096615655,916.7400111490208,242.32099999999997,5.454620000000003
2311,2314,2381-16-0,c1ccc3c(c1)ccc2cc4cc(ccc4(cc23))C,Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.2210630674285228,916.7400111490208,242.32099999999997,5.454620000000003
2312,2315,2381-21-7,c1cc2ccc3ccc(c4ccc(c1)c2c34)C,Training,1,1,80,0.3669189647352123,0.0,74.88300000000004,2.4832549054106994,824.4948037056826,216.28299999999996,4.892420000000003
2313,2316,2381-31-9,c1ccc4c(c1)ccc3cc2c(cccc2C)cc34,Training,1,1,90,0.2837498834433012,0.0,83.69700000000005,2.2590525379083606,916.7400111490208,242.32099999999997,5.454620000000003
2314,2317,2381-39-7,c1ccc5c(c1)c2ccc3cccc4ccc(c2c34)c5C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000005,2.25770787410488,1116.7500637406124,266.34299999999996,6.045620000000004
2315,2318,2381-40-0,n3c1cc(ccc1c(c4ccc2ccccc2c34)C)C,Training,1,1,96,0.3130929426158614,12.89,86.22900000000006,2.2875320562564787,967.2867569201644,257.33599999999996,5.158040000000003
2316,2319,23815-63-6,O=C(O)C(N)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,102,0.4466310892561939,149.60000000000002,66.086,2.9734051071585985,534.6862726607866,287.25300000000004,1.0070000000000001
2317,2320,23834-30-2,O=NN(C)CCN(C)C,Training,1,1,54,0.40256115142462845,35.910000000000004,36.979,3.158103291759522,84.27229264640108,131.179,0.1612
2318,2321,2385-85-5,C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,124,0.3172117317076842,0.0,97.54599999999998,2.077829675923021,574.6955361255153,545.5459999999998,6.222999999999999
2319,2322,2386-87-0,O=C(OCC1CCC2OC2(C1))C3CCC4OC4(C3),Training,1,0,100,0.5660328760907571,51.36,62.96300000000005,1.2253013720397457,355.70315432217836,252.30999999999995,1.6645999999999999
2320,2323,2386-90-5,O(C1CCC2OC12)C3CCC4OC34,Training,0,1,72,0.593974401527883,34.29,44.45100000000002,1.4108008260107772,218.32435737353333,182.21899999999997,0.8625999999999998
2321,2324,2390-59-2,c1cc(ccc1C(c2ccc(cc2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC)N(CC)CC,Training,1,0,180,0.36370647913874704,9.49,150.65739999999983,2.084151834410877,963.3608517481711,456.69800000000026,6.800200000000009
2322,2325,2393-18-2,O=C(O)C=Cc1ccc(N)cc1,Training,0,0,62,0.51083451916994,63.31999999999999,47.524200000000015,2.7720256132280023,300.8095034459553,163.176,1.3666
2323,2326,239-35-0,c1ccc3c(c1)ccc4c2ccccc2sc34,Training,1,1,80,0.3916722982011528,0.0,76.83700000000005,2.3403062928852925,839.6614055948914,234.32299999999998,5.207700000000003
2324,2327,2397-76-4,O=C(OCC(C)(C)C)C(=C)C,Training,0,0,64,0.4520597428214086,26.3,45.228000000000016,3.7263874196310534,162.89177158319703,156.22499999999997,2.1517999999999997
2325,2328,2400-17-1,n2c1ccccc1c(NC)s2,Training,0,0,56,0.6993708877229697,24.92,49.16670000000002,2.7600048984601746,366.88449368949705,164.233,2.338
2326,2329,2402-77-9,n1cccc(c1Cl)Cl,Training,1,0,42,0.5143628381850539,12.89,34.257000000000005,3.1348615113454477,166.5384734445621,147.99200000000002,2.3884000000000007
2327,2330,2402-78-0,n1c(cccc1Cl)Cl,Training,0,0,42,0.5143628381850539,12.89,34.257000000000005,3.077660437970554,170.2884734445621,147.99200000000002,2.3884000000000007
2328,2331,2403-27-2,O=C(C=Cc1ccccc1)c2ccc(cc2)Br,Training,0,0,84,0.6057610586489278,17.07,73.94850000000002,2.118858712905589,526.6080948683215,287.156,4.345200000000002
2329,2332,2403-28-3,O=C(C=Cc1ccc(cc1)c2ccccc2)c3ccccc3,Training,0,0,106,0.47215288264980537,17.07,91.68450000000003,1.738977687057901,769.1557182757713,284.358,5.249700000000004
2330,2333,24072-75-1,n2c1cc(c(cc1sc2N)Cl)Cl,Training,0,0,62,0.7383881969774914,38.91,54.052400000000006,2.825866007367726,399.1441508912841,219.09599999999998,3.1853000000000007
2331,2334,24085-03-8,Oc1ccc(cc1CO)C(O)CN(Cc2ccccc2)C(C)(C)C,Training,1,1,130,0.7612958715027922,63.93,95.59440000000005,2.1659781039843757,649.678691503487,329.4400000000001,3.218600000000002
2332,2335,24085-06-1,O=C(Oc1ccc(cc1COC(=O)C)C(=O)C)C,Training,1,1,96,0.46328529431895,69.67,63.22550000000003,3.0432856796545007,490.15501276609626,250.24999999999991,1.8776
2333,2336,24085-08-3,O=C(c1ccc(O)c(c1)CO)CN(Cc2ccccc2)C(C)(C)C,Training,1,1,128,0.7987385650011551,60.77,94.96510000000005,2.18365680313341,689.7753034689551,327.42400000000004,3.3679000000000023
2334,2337,24096-53-5,O=C2N(c1cc(cc(c1)Cl)Cl)C(=O)CC2,Training,0,0,78,0.7118590099339056,37.38,58.18900000000002,2.441532558858985,408.79857075425326,244.0769999999999,2.6468000000000007
2335,2338,24099-25-0,n3c1occc1c(OC)c4ccc(OCC2OC2(C)(C))c(OC)c34,Training,0,1,126,0.6669364872862791,66.25000000000001,89.06600000000006,1.7984655967250538,914.5493998000126,329.3520000000001,3.554400000000002
2336,2339,24143-08-6,O=C(NC1=NC(=NOC1)c2oc(cc2)[N+](=O)[O-])C,Training,1,1,94,0.6034957940386759,119.33000000000001,59.10310000000001,2.216730914166583,559.0591558312447,252.186,0.41419999999999974
2337,2340,2415-85-2,O=C(Nc1ccc(cc1)C)CC(=O)C,Training,0,0,74,0.7416579046219026,46.17,55.106700000000025,2.5613587849536317,340.81009353303034,191.22999999999993,1.91262
2338,2341,24167-40-6,OCc4ccc1c3c(nn1CCN(CC)CC)c2ccc(cc2Sc34)Cl,Training,1,1,136,0.5222579773122773,41.290000000000006,108.01280000000003,1.860929597703354,965.3349648366242,387.93600000000004,4.655400000000005
2339,2342,2416-94-6,Oc1c(ccc(c1C)C)C,Training,0,0,54,0.579935465772167,20.23,42.31780000000001,3.3421538077705124,224.150333363576,136.194,2.3174600000000005
2340,2343,2417-77-8,c1ccc3c(c1)cc2ccccc2c3CBr,Training,1,1,78,0.43646308796574596,0.0,74.08500000000002,2.562614287594415,601.7040048216327,271.1569999999999,4.887900000000002
2341,2344,24191-98-8,OC5c4cc1OCOc1c3c2ccccc2CC(c34)N(C)C5,Training,1,1,112,0.8111351015565127,41.93,82.03580000000004,1.8954305214082579,786.1420031962217,295.3380000000001,2.6583000000000006
2342,2345,24225-71-6,O=C(N(Nc2ccc3c1ccccc1Cc3(c2))c5ccc6c4ccccc4Cc6(c5))C,Training,1,1,150,0.35703876343210844,32.34,126.15070000000001,1.3089518031596585,1354.9762189082562,402.4970000000002,6.209000000000005
2343,2346,2422-79-9,c1ccc4c(c1)ccc3cc2ccccc2c(c34)C,Training,1,1,90,0.2837498834433012,0.0,83.69700000000005,2.3341305116332856,916.7400111490208,242.32099999999997,5.454620000000003
2344,2347,24245-98-5,O=[N+]([O-])c2cccc1nscc12,Training,1,1,60,0.4989745387229236,56.03,46.274400000000014,2.8189069531314526,437.653925895611,180.188,2.2045000000000003
2345,2348,24245-99-6,O=[N+]([O-])c1ccc2nscc2(c1),Training,1,1,60,0.4989745387229236,56.03,46.27440000000001,2.676772326608393,437.653925895611,180.188,2.2044999999999995
2346,2349,24246-00-2,O=[N+]([O-])c2cccc1csnc12,Training,1,1,60,0.49897453872292347,56.03,46.274400000000014,2.8189069531314526,437.653925895611,180.18799999999996,2.2045000000000003
2347,2350,2425-85-6,O=[N+]([O-])c3cc(ccc3(N=Nc1c(O)ccc2ccccc12))C,Training,1,1,114,0.4106332093057893,88.09,87.62220000000003,2.1125834566296704,935.5149521443175,307.309,5.177420000000003
2348,2351,24260-08-0,O=C1C=C(NC(=O)C)C(=O)C=C1(OCC),Training,1,0,80,0.6678655175883731,72.47,51.622700000000016,2.8330908119760703,378.88362704179656,209.20099999999996,0.07859999999999978
2349,2352,24279-91-2,O=C(OCC(OC)C=1C(=O)C(=C(C(=O)C=1N2CC2)C)N3CC3)N,Training,1,1,124,0.5150391014379719,101.71000000000001,79.21840000000002,1.9922066973676975,643.497789349035,321.3330000000001,-0.5921999999999983
2350,2353,2431-50-7,C=C(C(CCl)Cl)Cl,Training,1,1,42,0.5434495702944464,0.0,35.354000000000006,3.3434170589539596,69.33515884998701,159.443,2.5851000000000006
2351,2354,24316-91-4,N#[N+]c1nc[nH]c1(C(=O)N),Training,1,0,50,0.5335165168258816,99.92,31.849600000000002,3.1686969367298308,294.8417497819427,138.10999999999996,-0.006820000000000104
2352,2355,2431-96-1,O=C(N(CC)CC)Cc1ccccc1,Training,0,0,76,0.7133510509163976,20.310000000000002,58.07400000000004,2.5656015873548803,277.6330203302586,191.27400000000003,2.0975
2353,2356,24325-70-0,O=[N+]([O-])c2ccc(C=Cc1ccc(cc1)C)cc2,Training,1,1,90,0.4599673088119517,43.14,73.20340000000003,2.1329911792252636,568.4475261916773,239.274,4.073620000000003
2354,2357,2432-99-7,O=C(O)CCCCCCCCCCN,Training,0,0,84,0.5337925343232628,63.31999999999999,58.24320000000004,2.884064614706359,137.24922110379617,201.30999999999995,2.5406
2355,2358,2435-76-9,[N-]=[N+]=C1C=NC(=O)NC1(=O),Training,1,1,50,0.34214759491318986,94.93,30.657099999999993,3.0370241963809956,272.98217866627283,138.08599999999998,-1.0222
2356,2359,24367-94-0,O=C(Nc1ccc(cc1)Cc2ccc(N)cc2)C,Training,0,1,92,0.8104369334510548,55.120000000000005,74.40610000000002,2.056698887808123,529.4249890908638,240.30599999999995,2.8180000000000014
2357,2360,24370-25-0,O=C(N)Nc1nc2ccccc2([nH]1),Training,1,1,66,0.6064048089616324,83.80000000000001,49.299800000000005,2.4362078334405046,415.09568206815914,176.179,1.0535
2358,2361,2437-56-1,C=CCCCCCCCCCCC,Training,0,0,78,0.3257941482060202,0.0,62.041000000000054,2.7919988397452453,94.21143267166842,182.35099999999997,5.093300000000005
2359,2362,24385-10-2,O=C1c4cccc(OC)c4(C(=O)c2c(O)c3c(c(O)c12)CC(O)(C(=O)CO)CC3(O)),Training,1,1,156,0.3757386534272321,161.59,99.95400000000002,2.006206605382451,1134.0274572955639,414.3660000000002,0.15389999999999965
2360,2363,2438-88-2,O=[N+]([O-])c1c(c(c(OC)c(c1Cl)Cl)Cl)Cl,Training,0,0,82,0.4654661907787782,52.370000000000005,59.688400000000016,3.6628018257037738,405.72885338831924,290.91700000000003,4.2170000000000005
2361,2364,24400-01-9,O=[N+]([O-])c3ccc(c2nc1ccccc1c(NCCCN(C)C)c23)C,Training,1,1,130,0.3186212767227781,71.3,102.30110000000005,2.2019876271259573,937.4993397242349,338.4110000000001,3.9682200000000023
2362,2365,24424-99-5,O=C(OC(=O)OC(C)(C)C)OC(C)(C)C,Training,0,0,88,0.4618020515296314,61.83000000000001,53.55300000000004,4.041791025469495,217.51881261899078,218.24899999999994,2.8732000000000015
2363,2366,2444-36-2,O=C(O)Cc1ccccc1Cl,Training,0,0,58,0.7370308543728599,37.3,42.791800000000016,2.8574541535636215,270.54949758389114,170.59499999999997,1.9671
2364,2367,24463-15-8,OCc1ccc2ccc3cccc4ccc1c2c34,Training,1,1,86,0.49024448410288,20.23,76.06880000000004,2.3960659705844036,845.3562009804832,232.28199999999998,4.076300000000002
2365,2368,24463-19-2,c1ccc3c(c1)cc2ccccc2c3CCl,Training,1,1,78,0.41567367522619864,0.0,71.01100000000002,2.562614287594415,601.7040048216327,226.70599999999996,4.7318000000000024
2366,2369,244-63-3,n1ccc3c(c1)[nH]c2ccccc23,Training,1,1,62,0.5489485570430717,28.68,53.59970000000001,2.6424382599070015,515.8499381135529,168.19899999999998,2.716100000000001
2367,2370,24471-48-5,OCc1cc2ccc3cccc4ccc(c1)c2c34,Training,1,1,86,0.49024448410287996,20.23,76.06880000000004,2.345195741352167,797.3562009804833,232.28199999999998,4.0763000000000025
2368,2371,244775-76-6,O=C(ON(OCCC)C(=O)c1ccccc1)C,Training,1,1,92,0.7508905133681764,55.839999999999996,60.620500000000035,2.7484796174950237,377.35183546338794,237.25500000000002,1.9485
2369,2372,2449-49-2,c1ccc(cc1)C(N(C)C)C,Training,0,0,60,0.6233820704291835,3.24,48.54400000000004,2.767917781307444,203.3725789018201,149.23699999999997,2.3092000000000006
2370,2373,24496-65-9,n1cc4c5ccccc5(cc3ccc2cccc1c2c34),Training,1,1,92,0.27513954991473816,12.89,85.44700000000005,2.2308401762301724,1075.449826045032,253.30399999999997,5.132200000000003
2371,2374,24519-27-5,N#CC1=C(C#N)SCCS1,Training,0,0,50,0.5523021705779386,47.58,43.16800000000001,2.884636787842561,217.45388105272013,168.246,1.7251599999999998
2372,2375,2453-44-3,O=C(C=Cc1ccccc1)c2ccc(cc2)c3ccccc3,Training,0,0,106,0.47215288264980537,17.07,91.68450000000003,1.7544488099335116,769.1557182757713,284.358,5.249700000000004
2373,2376,24549-06-2,Nc1c(cccc1CC)C,Training,1,1,54,0.5864506499226729,26.02,44.96940000000002,3.14303948130643,228.16991743324434,135.20999999999998,2.13962
2374,2377,24554-26-5,O=CNc1nc(cs1)c2oc(cc2)[N+](=O)[O-],Training,1,1,82,0.4985767822462024,98.27000000000001,56.1571,2.274112946065218,532.880744675396,239.212,1.8796
2375,2378,2457-47-8,n1cc(cc(c1)Cl)Cl,Training,0,0,42,0.5498499562311868,12.89,34.25700000000001,3.077660437970554,170.2884734445621,147.99200000000002,2.3884000000000007
2376,2379,2458-12-0,O=C(O)c1ccc(c(N)c1)C,Training,1,0,58,0.5939754757329645,63.31999999999999,42.550700000000006,3.1515496683060507,294.1435742307893,151.165,1.27542
2377,2380,24602-86-6,O1C(C)CN(CCCCCCCCCCCCC)CC1C,Training,0,0,126,0.44673993731947287,12.47,92.91000000000008,1.819881568195735,221.6062431575414,297.52699999999993,5.406600000000006
2378,2381,2461-42-9,O(c1cccc2ccccc12)CC3OC3,Training,1,1,76,0.710252706783344,21.759999999999998,59.183000000000035,1.9343076282363667,469.4245768914959,200.23699999999997,2.617400000000001
2379,2382,2461-43-0,O(c1ccccc1Cc2ccccc2)CC3OC3,Training,1,1,92,0.7491608895896618,21.759999999999998,70.92500000000004,1.7317140391437156,503.515226919435,240.302,3.0550000000000015
2380,2383,2465-27-2,N=C(c1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C,Training,1,1,104,0.8620350872186727,30.330000000000005,87.46870000000006,2.2190020999743023,527.1371109583483,267.37600000000003,3.234770000000002
2381,2384,2466-76-4,O=C(n1cncc1)C,Training,0,1,42,0.488281954649763,34.89,28.527499999999993,2.9283752374267684,178.3185566594942,110.11599999999997,0.5432
2382,2385,2467-03-0,Oc1ccc(cc1)Cc2ccccc2(O),Training,0,0,76,0.7820224254390317,40.46,59.01960000000003,2.221797193855133,446.34806165346157,200.23700000000002,2.6886000000000014
2383,2386,24684-41-1,c1ccc2c(c1)ccc3c2c(cc4c3CCC4)C,Training,0,1,88,0.48876015607153755,0.0,78.21600000000004,2.2637105360218,765.6843805196504,232.3259999999999,4.7901200000000035
2384,2387,24684-42-2,O=C4c3c2ccc1ccccc1c2c(cc3CC4)C,Training,1,1,92,0.5361667709880622,17.07,78.84250000000004,2.279572290798192,843.0530656994204,246.30899999999994,4.430320000000003
2385,2388,24684-49-9,O=C3c2cc(c1c4ccccc4(c(OC)cc1c2CC3))C,Training,1,1,104,0.6141629973560317,26.3,85.39450000000005,2.2650766873484467,906.4677704705265,276.335,4.438920000000003
2386,2389,24684-56-8,O=C3c2cc(c1c4ccccc4(ccc1c2CC3(O)))C,Training,1,1,98,0.6303801657373395,37.3,80.23230000000004,2.209803326735075,877.3502963384358,262.308,3.4011200000000024
2387,2390,24698-43-9,O=S(=O)(OCC(C)C)c1ccccc1,Training,1,1,78,0.7203436472913438,43.370000000000005,54.417800000000035,2.770213615145437,367.6134012182655,214.286,2.0479000000000003
2388,2391,24752-66-7,O=C(NCc1ccccc1)C(C)Cl,Training,0,0,70,0.7376530299910611,29.1,53.60370000000003,2.398383565524446,271.5130516555259,197.665,1.9300999999999997
2389,2393,2475-45-8,O=C1c3c(N)ccc(N)c3(C(=O)c2c(N)ccc(N)c12),Training,1,1,100,0.4444898225677832,138.22,77.39859999999999,2.461802657327663,666.7462922813075,268.276,0.7908000000000002
2390,2394,2475-46-9,O=C1c3ccccc3(C(=O)c2c(ccc(NC)c12)NCCO),Training,1,1,112,0.6852237901719327,78.43,84.87120000000003,2.2480595520146864,768.4945217028386,296.3260000000001,1.9078999999999993
2391,2395,24777-14-8,Oc1ccc(cc1(OC))c3nc(c2ccccc2)c([nH]3)c4ccccc4,Training,1,1,128,0.5407150301398119,58.14,103.1125,1.8911261291325496,967.7138235865135,342.398,5.124900000000004
2392,2396,2478-38-8,O=C(c1cc(OC)c(O)c(OC)c1)C,Training,0,0,76,0.7460177818557394,55.760000000000005,51.21530000000003,3.3153826691682906,332.13478538484,196.20199999999997,1.6119999999999999
2393,2397,2479-46-1,O(c1ccc(N)cc1)c3cccc(Oc2ccc(N)cc2)c3,Training,1,1,110,0.6975113031674693,70.5,88.29880000000001,1.7417995540890678,690.0507488966625,292.338,4.435600000000003
2394,2398,24815-24-5,O=C(OC3CC4CN2CCc1c5ccc(OC)cc5([nH]c1C2CC4(C(C(=O)OC)C3(OC))))C=Cc6cc(OC)c(OC)c(OC)c6,Training,0,0,246,0.2650263928374025,117.78000000000002,170.3976999999995,1.23479670084666,1606.4510400952536,634.7260000000002,4.570700000000004
2395,2399,2481-94-9,N(=Nc1ccc(cc1)N(CC)CC)c2ccccc2,Training,0,1,98,0.692851856886076,27.96,80.62100000000005,2.086339079358203,513.4501262125178,253.349,4.9482000000000035
2396,2400,2489-77-2,N(C(N(C)C)=S)C,Training,0,0,42,0.45249692321264945,15.27,35.3447,3.3530759537985286,70.09004635215048,118.20499999999998,0.05230000000000001
2397,2401,24903-46-6,n3ccc4ccc2cc5ccc1ccccc1c5(cc2c4(c3)),Training,1,1,102,0.26178540224276026,12.89,94.26100000000004,2.0509694788679025,1081.1666469437955,279.342,5.6944000000000035
2398,2402,24903-48-8,n4ccc5ccc3cc2c(ccc1ccccc12)cc3c5(c4),Training,1,1,102,0.26178540224276026,12.89,94.26100000000004,2.019425486081905,1076.6666469437955,279.342,5.6944000000000035
2399,2403,2491-52-3,O=[N+]([O-])c2ccc(N=Nc1ccccc1)cc2,Training,1,1,84,0.45124873238942653,67.86,63.71440000000003,2.141749011360421,535.437016291632,227.22300000000004,4.010200000000002
2400,2404,24930-41-4,n2c1ccccc1c3ccc5cccc4ccc2c3c45,Training,1,1,92,0.27513954991473816,12.89,85.44700000000005,2.2308401762301724,1075.449826045032,253.30399999999997,5.132200000000003
2401,2405,24934-91-6,O(CC)P(OCC)(=S)SCCl,Training,0,0,68,0.5187715686345127,18.46,55.84800000000003,3.908471949775869,120.66966981975612,234.70999999999998,3.213400000000002
2402,2406,2493-84-7,O=C(O)c1ccc(OCCCCCCCC)cc1,Training,0,1,100,0.6703496754936857,46.53,72.27230000000004,2.135099982889189,343.2612760189044,250.3379999999999,4.124100000000004
2403,2407,24953-56-8,n1nc(OC)c2ccccc2(c1),Training,0,0,60,0.6356552607915211,35.010000000000005,46.090000000000025,2.7909670297392637,395.15559777115004,160.176,1.6383999999999999
2404,2408,24954-53-8,O=C(ON(C(=O)NC)C(=O)NC)NC,Training,0,1,80,0.45129155924855807,99.77000000000001,46.291100000000014,4.475972227168676,225.98600339321575,204.186,-0.7617999999999998
2405,2409,24961-39-5,c1ccc4c(c1)ccc3c4(cc2ccccc2c3CBr),Training,1,1,96,0.22765176281395233,0.0,91.59100000000005,2.300527217114131,937.9563134380708,321.217,6.041100000000004
2406,2410,24966-35-6,O=C(NC)N(O)C(=O)NC,Training,0,1,58,0.314511389089264,81.67000000000002,32.536899999999996,3.9400179889077265,130.68324254705823,147.134,-0.6436000000000002
2407,2411,2498-75-1,c3ccc4cc2c(ccc1cc(ccc12)C)cc4(c3),Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.2224786767238656,916.7400111490208,242.32099999999997,5.454620000000004
2408,2412,2498-76-2,c3ccc4cc2c(ccc1ccc(cc12)C)cc4(c3),Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.247182671771032,916.7400111490208,242.32099999999997,5.454620000000004
2409,2413,2498-77-3,c3ccc4cc2c(ccc1cccc(c12)C)cc4(c3),Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.288164726178113,916.7400111490208,242.32099999999997,5.454620000000004
2410,2414,2499-95-8,O=C(OCCCCCC)C=C,Training,0,0,64,0.3348650134513954,26.3,45.298000000000016,3.0128585388016287,118.731140660285,156.225,2.2959000000000005
2411,2415,25003-82-1,n3ccc4cc2c(ccc1ccccc12)cc4(c3),Training,1,1,84,0.31841665410737346,12.89,76.75500000000002,2.268265813130303,871.8244038631084,229.28199999999998,4.541200000000003
2412,2416,25057-89-0,O=C1c2ccccc2(NS(=O)(=O)N1C(C)C),Training,0,0,86,0.8018889091426249,66.48,60.29000000000002,2.6065559005204846,536.7500531426354,240.28399999999996,1.2075
2413,2417,25058-17-7,OP(O)Oc1ccc(cc1)C(c2ccc(OP(O)O)cc2)(C)C,Training,0,0,124,0.5934906504114901,99.38000000000001,88.98320000000002,2.1943902184960926,569.9202906086183,356.25100000000003,3.193100000000002
2414,2418,25074-67-3,o2c1ccccc1c3ccc(cc23)Cl,Training,1,0,68,0.531560836348283,13.14,58.730000000000025,2.566841134269145,609.8208026305191,202.64,4.239400000000002
2415,2419,25081-31-6,O=NN(CC(=O)O)CC(=O)O,Training,1,1,62,0.4019120414337759,107.27,32.639599999999994,3.8531250010011684,163.32123112606797,162.101,-0.8610000000000002
2416,2420,2508-20-5,O=Nc2ccc3c1ccccc1Cc3(c2),Training,1,1,72,0.5446964715511566,29.43,60.139000000000024,2.221286544526275,545.9822585532199,195.22099999999998,3.655700000000002
2417,2421,25082-33-1,n2ccc3ccc1cc4ccccc4(cc1c3(c2)),Training,1,1,84,0.31841665410737346,12.89,76.75500000000002,2.268265813130303,871.8244038631086,229.28199999999998,4.541200000000003
2418,2422,2508-23-8,O=C(N(O)c1ccc2ccccc2(c1))C,Training,1,1,76,0.568690699900492,40.540000000000006,58.89450000000003,2.5122035135906957,507.7032081711418,201.225,2.581900000000001
2419,2423,25125-72-8,c1ccc(cc1)C3NC3(c2ccccc2),Training,1,1,74,0.7307057401652806,21.94,61.501700000000035,1.8072004154913701,391.9105840848162,195.265,3.0722000000000014
2420,2424,25148-26-9,c1ccc3c(c1)c(c2ccccc2c3CCl)C,Training,1,1,84,0.4129411868962604,0.0,75.74800000000003,2.631771409903851,641.2790663039684,240.73299999999995,5.040220000000002
2421,2425,25148-68-9,Nc1ccccc1(NC),Training,1,1,48,0.5510029484996731,38.05,40.401100000000014,3.0065240073265844,195.86256853719752,122.17099999999999,1.3105
2422,2426,25152-84-5,O=CC=CC=CCCCCC,Training,0,0,62,0.247394576935257,17.07,48.48600000000003,3.1548561659412027,133.8082034586482,152.237,2.878000000000001
2423,2427,2516-93-0,O=C(O)COCCCC,Training,0,0,54,0.5648370720626691,46.53,33.36279999999999,2.8288681349096856,80.37215811651096,132.15900000000002,0.8877000000000002
2424,2428,2517-43-3,OCCC(OC)C,Training,0,0,44,0.5613868084500069,29.46,28.173799999999986,2.8318199660707837,37.06139398862029,104.149,0.40369999999999995
2425,2429,2517-98-8,O=C(OCc3c1ccccc1c(c2c4ccccc4(ccc23))C)C,Training,1,1,118,0.27660304526442664,26.3,99.16700000000006,2.1809401076781785,1093.2169605226784,314.38400000000007,5.517720000000004
2426,2430,2520-60-7,O=C1CCCC1CC=C(C)C,Training,0,0,62,0.5558966742364874,17.07,46.39600000000002,2.371671030083734,175.31179861284463,152.237,2.711900000000001
2427,2431,2523-37-7,c1ccc3c(c1)c2ccccc2C3C,Training,1,1,68,0.577836995669327,0.0,59.39500000000003,2.358276060638899,437.4019131322054,180.24999999999997,3.818800000000002
2428,2432,2524-03-0,O(C)P(OC)(=S)Cl,Training,0,0,44,0.5736866146758027,18.46,34.156,3.605378627989909,87.69058447171099,160.56199999999998,1.7425
2429,2433,2528-36-1,O=P(Oc1ccccc1)(OCCCC)OCCCC,Training,0,0,108,0.4572367586312284,44.760000000000005,76.39650000000005,2.5914128917982353,366.29217101740784,286.308,4.806900000000004
2430,2434,25316-40-9,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)CO)CC4(OC3OC(C)C(O)C(N)C3)),Training,1,1,208,0.23526258168565614,206.07,131.7544,1.686263209970168,1376.5187409654486,543.5250000000002,0.0012999999999993017
2431,2435,2531-84-2,c1ccc3c(c1)ccc2cc(ccc23)C,Training,1,1,72,0.4656830848993307,0.0,66.19100000000003,2.545878518715751,635.6567221133736,192.26099999999997,4.301420000000002
2432,2436,253-52-1,n1ncc2ccccc2(c1),Training,0,0,48,0.5412819114011972,25.78,39.53800000000002,2.8880516016579914,278.23446335792846,130.14999999999998,1.6298
2433,2437,253-53-2,n1ncc2ccncc2(c1),Training,0,0,48,0.5355010476666257,38.67,37.33300000000001,2.8880516016579914,279.82809140136175,131.13799999999998,1.0248
2434,2438,253-73-6,n1ncc2cccnc2(c1),Training,0,0,48,0.5355010476666257,38.67,37.33300000000001,2.8880516016579914,279.82809140136175,131.13799999999998,1.0248
2435,2439,2540-82-1,O=CN(C(=O)CSP(OC)(OC)=S)C,Training,0,1,82,0.5192128575880584,55.84,59.59500000000003,4.109305020933432,252.21605924781636,257.27299999999997,0.8516999999999999
2436,2440,25413-02-9,O=C(OCC)CNC(=O)C(C)Br,Training,1,0,70,0.571038265862248,55.4,48.03170000000002,3.542976317921822,170.03442356294346,238.081,0.4490999999999999
2437,2441,25413-64-3,O=NN(CCC)CCCC,Training,1,1,60,0.42252463101609594,32.67,42.567000000000014,3.294531737146327,85.67529210449095,144.218,2.1799
2438,2442,2541-69-7,c1ccc4c(c1)ccc3c4(cc2ccccc2c3C),Training,1,1,90,0.2837498834433012,0.0,83.69700000000005,2.318193083302064,916.7400111490208,242.32099999999997,5.454620000000004
2439,2443,2550-75-6,C1(=C(C2(C(CCl)C(CCl)C1(C2(Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,98,0.536467272364742,0.0,78.75700000000002,2.716115159554925,356.4570923448172,397.77099999999996,5.5419
2440,2444,25584-83-2,O=C(OCC(O)C)C=C,Training,0,0,52,0.4349506369348388,46.53,32.83679999999998,3.2725014723788193,106.87060032410332,130.14299999999997,0.09639999999999982
2441,2445,25590-58-3,O=[N+]([O-])[C-]C,Training,0,0,29,0.19401730466341127,43.14,15.911400000000002,2.8473789230876716,42.91260938324327,73.051,0.3217899999999999
2442,2446,25635-22-7,O=C(OCC)c2cccc1cccnc12,Training,0,0,76,0.7002305868417755,39.19,57.69950000000003,2.5551545743663597,488.45103080120373,201.225,2.4115
2443,2447,2564-64-9,O=C(OCc4c1ccccc1c(c3ccc2ccccc2c34)C)C,Training,1,1,118,0.27660304526442664,26.3,99.16700000000007,2.206342672768125,1093.2169605226784,314.38400000000007,5.517720000000004
2444,2448,2564-65-0,OCc3c1ccccc1c(c2c4ccccc4(ccc23))CO,Training,1,1,108,0.4298897062989928,40.46,90.80560000000006,2.3647783951509855,1002.4549285274411,288.34600000000006,4.130800000000004
2445,2449,2564-83-2,ON1C(C)(C)CCCC1(C)C,Training,0,1,66,0.5834257053816999,23.47,45.634500000000024,2.7623132262307584,135.6417228439527,157.257,2.4187000000000003
2446,2450,25703-79-1,O=C(OCC(O)C)C(=C)C,Training,0,0,58,0.4627900749426472,46.53,37.4538,3.502986511184309,137.78664559481845,144.16999999999996,0.4864999999999999
2447,2451,2578-75-8,O=C(Nc2nnc(c1oc(cc1)[N+](=O)[O-])s2)C,Training,1,1,88,0.6581678243782169,111.16000000000003,58.569100000000006,2.2374365110007863,575.5971065817538,254.227,1.6646999999999998
2448,2452,257948-44-0,O=[N+]([O-])c2ccc3c4nc1ccccc1c5c6ccccc6(nc(c3(c2))c45),Training,1,1,126,0.22346410175238152,68.92,105.63440000000003,1.908603268623385,1441.4686877244278,349.3490000000001,5.491800000000003
2449,2453,25799-70-6,O=[N+]([O-])c3ccc(OC)c2nc1ccccc1c(NCCCN(C)C)c23,Training,1,1,136,0.30173670474688213,80.53,104.11610000000005,2.226712257144393,956.3156549078509,354.4100000000002,3.668400000000002
2450,2454,25834-80-4,Nc1ccc(cc1)Cc2ccc(N)c(c2)Cc3ccc(N)cc3,Training,1,0,116,0.6441705434314563,78.06,98.1752,1.805858992908597,790.1207016270149,303.40900000000005,3.6148000000000016
2451,2455,25843-45-2,[O-][N+](=NC)C,Training,1,0,30,0.22974186862792256,38.43,17.9034,3.1431973062780685,45.609640474436816,74.083,0.20850000000000002
2452,2456,2586-60-9,O=S(=O)(O)c5cc(O)c6c(N=Nc1ccc(cc1)c4ccc(N=Nc2c(N)ccc3cc(cc(O)c23)S(=O)(=O)O)cc4)c(N)ccc6(c5),Training,1,1,242,0.054627462636098925,250.67999999999998,179.90959999999987,1.2240185493481999,2359.75154981083,684.7120000000002,7.559800000000006
2453,2457,25870-67-1,O=C(C=Cc1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)[N+](=O)[O-],Training,1,1,110,0.363963486461225,103.35,79.55730000000003,2.099474652035075,748.5072038222727,298.254,3.3991000000000025
2454,2458,2589-39-1,O=C1c3ccccc3(C(=O)c2c(O)c(cc(O)c12)C),Training,1,1,94,0.602855585000533,74.60000000000001,67.81560000000002,2.4251758065888405,744.0510609635681,254.24099999999996,2.1816199999999997
2455,2459,2589-58-4,n2c1ccccc1c(NC(C)CC)s2,Training,0,0,74,0.8309293459652334,24.92,62.99570000000003,2.334894278232103,421.89968231042366,206.314,3.506700000000002
2456,2460,25917-89-9,O=[N+]([O-])c1cc(N)c(cc1(N))C,Training,1,1,64,0.37116878927500957,95.17999999999999,46.6582,3.3258841466405986,335.66852769827057,167.16799999999998,1.06762
2457,2461,25917-90-2,O=[N+]([O-])c1cc(N)c(OC)cc1(N),Training,1,1,70,0.3999143041427396,104.41,48.4732,3.2813215562876055,351.0811582766401,183.167,0.7678
2458,2462,2592-95-2,On2nnc1ccccc12,Training,0,1,50,0.5398904292866125,50.94,34.712500000000006,2.931346196218265,354.5204153741743,135.12599999999998,0.6685999999999999
2459,2463,25953-06-4,O=Nc1ccc(cc1(O))N(CC)CC,Training,0,1,76,0.7494197561772514,52.9,57.12280000000003,3.004975734691495,321.8980789080516,194.23399999999992,2.636300000000001
2460,2464,25973-55-1,Oc1c(cc(cc1C(C)(C)CC)C(C)(C)CC)n2nc3ccccc3(n2),Training,0,0,138,0.6599866110032654,50.94,107.16380000000005,2.2928669416456424,904.71039798799,351.494,5.501300000000006
2461,2465,2598-29-0,O=C(Oc1cccc2cccnc12)C,Training,0,0,70,0.506937344455037,39.19,53.05200000000002,2.58753091711869,474.1761553969986,187.19799999999998,2.1601
2462,2466,2598-99-4,O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC,Training,0,0,216,0.06869522288187498,26.3,160.8169999999997,3.1345770138156457,405.9860544711242,508.9160000000006,12.272399999999982
2463,2467,25990-37-8,O=C(OC)CC4C6(C(=O)C=CC5(C(=O)OC(C3OC2C(=C(C)C(c1cocc1)C2)C34(C))C56)(C))(C),Training,0,1,180,0.4949110849345832,92.04,119.38800000000006,1.5752704952674226,1161.5834356710373,466.53000000000026,3.7431000000000028
2464,2468,26002-80-2,O=C(OCc2cccc(Oc1ccccc1)c2)C3C(C=C(C)C)C3(C)(C),Training,1,0,136,0.4906102836224375,35.53,102.94600000000005,1.5921835455133282,801.212460490083,350.45800000000014,5.760500000000005
2465,2469,26049-69-4,O=[N+]([O-])c1oc(cc1)c2nc(NN(C)C)sc2,Training,1,1,90,0.6646972449526384,84.44,63.780100000000026,2.2094661702871075,533.838287963671,254.271,2.1997999999999998
2466,2470,26049-70-7,O=[N+]([O-])c1ccc(cc1)c2nc(NN)sc2,Training,1,1,82,0.4825992368331361,94.08,62.01450000000001,2.3036154351173055,508.482466596508,236.256,2.0039
2467,2471,26049-71-8,n1c(csc1NN)c2ccc(N)cc2,Training,1,1,72,0.3966848357347598,76.96,59.7725,2.3431928512850946,420.6319274336548,206.27400000000003,1.6779
2468,2472,26078-25-1,O=C2Oc1cc(NCC)c(cc1C(=C2)C)C,Training,0,0,84,0.7863683894487061,42.24,66.12170000000002,2.736929613753668,584.2376673642669,217.26799999999997,2.841640000000001
2469,2473,2608-48-2,O=CC=CC=Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,76,0.24794003274023796,60.209999999999994,57.33440000000002,2.719827941348533,404.3461400463662,203.19699999999997,2.3631
2470,2474,26091-73-6,O=C3Oc4cc1occc1c(OCC2OC2(C)(C))c4(C=C3),Training,0,0,108,0.5465179006847264,65.11,76.70300000000005,1.8235177977314345,886.4502183828415,286.28299999999996,3.0954000000000015
2471,2475,26093-31-2,O=C2Oc1cc(N)ccc1C(=C2)C,Training,0,0,66,0.48923655034723423,56.230000000000004,51.633400000000016,2.9445242725786405,513.8039395673064,175.18699999999998,1.68362
2472,2476,260-94-6,n1c3ccccc3(cc2ccccc12),Training,1,1,66,0.48189757611829237,12.89,59.249000000000024,2.523732645389001,493.95635116211264,179.22199999999998,3.3880000000000017
2473,2477,26148-68-5,n1c(N)ccc3c1[nH]c2ccccc23,Training,1,1,68,0.5614779941083178,54.699999999999996,58.012100000000004,2.5668411342691444,610.0317173319993,183.214,2.2983000000000002
2474,2478,26196-04-3,O(C)C1OC1(C)(C),Training,1,0,42,0.45594222836936865,21.759999999999998,25.960999999999988,2.2978615957648443,78.14933958998697,102.133,0.7677
2475,2479,26196-45-2,O=[N+]([O-])c1cc(N)c(cc1(N))Cl,Training,1,1,64,0.3948111937538587,95.17999999999999,46.9312,3.3258841466405986,339.81023714834686,187.58599999999998,1.4125999999999999
2476,2480,262-12-4,O1c3ccccc3(Oc2ccccc12),Training,0,0,68,0.5312103635997301,18.46,53.032000000000025,2.124918321677156,389.75287485739244,184.19400000000002,3.584600000000001
2477,2481,262-20-4,O2c1ccccc1Sc3ccccc23,Training,0,0,68,0.543195199210991,9.23,57.081000000000024,2.124918321677156,391.75287485739244,200.262,3.943500000000002
2478,2482,26227-73-6,N(=Cc1ccc(OC)cc1)c2ccc(cc2)CCCC,Training,1,1,104,0.6895753294011521,21.59,85.30200000000005,1.9889955609554146,540.6358349258871,267.37199999999996,4.788400000000004
2479,2483,26306-61-6,O(c1ccc(N)cc1)c2c(cc(cc2Cl)Cl)Cl,Training,1,1,88,0.7873598721049054,35.25,72.40040000000002,2.328198437197118,516.9421592432013,288.56100000000004,5.021300000000001
2480,2484,26328-53-0,O=[N+]([O-])c1ccc(cc1)Nc2ccc(N=C=S)cc2,Training,0,1,94,0.3936591810435506,67.53,77.50710000000001,2.1172018650580715,588.4428348078474,271.301,4.072700000000001
2481,2485,2642-98-0,Nc1cc3c4ccccc4(ccc3(c2ccccc12)),Training,1,1,90,0.35049979289946487,26.02,83.37240000000004,2.3371227357502993,922.391983878487,243.309,4.728400000000002
2482,2486,26446-35-5,O=C(OCC(O)CO)C,Training,1,0,54,0.48081021259413387,66.76,29.725599999999986,3.161595073135587,90.95878455585176,134.13099999999997,-1.0973000000000002
2483,2487,2645-07-0,O=C(O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],Training,1,1,84,0.5680922534735211,109.54000000000002,53.065400000000004,2.7005118440509985,426.0304147837449,224.172,0.4091999999999996
2484,2488,2646-17-5,Oc2ccc3ccccc3(c2(N=Nc1ccccc1C)),Training,1,0,98,0.6280993481969629,44.95,80.96780000000003,2.1107567055268723,793.8519254477181,262.312,5.269220000000003
2485,2489,2648-51-3,O=CC=C(Cl)Cl,Training,1,1,34,0.3829759151558815,17.07,25.852999999999994,3.405032612931118,72.86238311218402,124.95400000000001,1.5043
2486,2490,26530-20-1,O=C1C=CSN1CCCCCCCC,Training,0,1,80,0.6371108730054076,22.0,61.95500000000004,2.047497076297822,289.4776801500828,213.34599999999995,3.2703000000000024
2487,2491,26538-44-3,O=C1OC(C)CCCC(O)CCCCCc2cc(O)cc(O)c12,Training,0,0,128,0.6380402391746317,86.99000000000001,86.67890000000004,2.214095020924336,540.4586369247522,322.401,3.290800000000003
2488,2492,26541-51-5,O=NN1CCSCC1,Training,1,1,46,0.4926212811282644,32.67,34.693,2.2166579722077144,82.10749561002055,132.18800000000002,0.7166000000000001
2489,2493,26541-56-0,O=C(ON(c1ccc(cc1)c2ccccc2)C(=O)C)C,Training,1,1,102,0.78652319055313,46.61,76.80400000000004,2.2657629261415737,605.3789283498221,269.3,3.1846000000000014
2490,2494,2657-25-2,O=C(C=Cc1ccccc1)c2ccc(O)cc2,Training,0,0,84,0.6412736177915347,37.3,67.91330000000002,2.1188587129055887,524.6080948683215,224.25900000000001,3.2883000000000013
2491,2495,26651-23-0,O=S(=O)(O)c4ccc1ccc2cccc3ccc4(c1c23),Training,1,1,98,0.42618547268213897,54.370000000000005,79.96060000000004,2.3888023962102074,1049.3914065691013,282.32000000000005,3.830700000000002
2492,2496,26675-46-7,FC(F)OC(C(F)(F)F)Cl,Training,0,0,62,0.47287129526793736,9.23,22.784999999999997,3.7348237213155926,101.55641063961481,184.49099999999999,2.3528000000000002
2493,2497,26676-89-1,O=C2OC1C(O)COC1(O)C2(O)Cc4c[nH]c3ccccc34,Training,0,1,116,0.553778193363766,112.01000000000002,73.74110000000003,1.7623769005211334,757.32555849951,305.286,-0.5534000000000001
2494,2498,26741-53-7,O(c1ccc(cc1C(C)(C)C)C(C)(C)C)P2OCC4(CO2)(COP(Oc3ccc(cc3C(C)(C)C)C(C)(C)C)OC4),Training,0,0,228,0.32393548702112,55.38000000000001,169.02099999999953,1.3691352003561066,1101.1752510742103,604.7050000000002,9.868199999999996
2495,2499,2675-77-6,O(c1cc(c(OC)cc1Cl)Cl)C,Training,1,0,66,0.7414561071184836,18.46,49.56600000000002,3.164874105084725,256.88150377072884,207.05599999999998,3.010600000000002
2496,2500,26761-40-0,O=C(OCCCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCCCC(C)C),Training,0,0,182,0.16927014053205253,52.60000000000001,132.08700000000005,2.264773913876615,581.0744728730804,446.6720000000004,7.993400000000009
2497,2501,2687-25-4,Nc1cccc(c1(N))C,Training,1,1,48,0.5071584204162337,52.04,40.00380000000001,3.2478347337367026,197.9061775999341,122.171,1.1594200000000001
2498,2502,2687-40-3,O=C(Nc2ccc(Oc1ccc(cc1)[N+](=O)[O-])cc2)C,Training,1,1,102,0.683157673637438,81.47,73.91610000000001,2.0560477675416062,620.6270925467023,272.26,3.345500000000002
2499,2503,2687-41-4,O=C(Nc2ccc(Oc1ccc(N)cc1)cc2)C,Training,1,1,92,0.8129811262092046,64.35,71.67410000000002,2.0566988878081234,532.7253791161852,242.278,3.0195000000000016
2500,2504,26921-17-5,OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C,Training,0,0,120,0.790985307512128,79.74000000000001,82.19850000000005,1.815875286791508,429.2960174181891,316.427,0.5024999999999997
2501,2505,2693-46-1,Nc2ccc4c1ccccc1c3cccc2c34,Training,1,1,80,0.4413478987641275,26.02,72.79040000000002,2.302037773130904,727.3150785276883,217.271,4.069400000000002
2502,2506,26946-33-8,O=[N+]([O-])c1cc(N)ccc1Cc2ccc(N)cc2[N+](=O)[O-],Training,1,1,108,0.5022295084035406,138.32,77.82360000000001,2.480200875140889,668.6063538201123,288.26300000000003,2.2581999999999995
2503,2507,2698-41-1,N#CC(C#N)=Cc1ccccc1Cl,Training,1,0,62,0.6365903422378779,47.58,50.655000000000015,3.1359523239446565,405.2862656494693,188.61699999999996,2.7705600000000006
2504,2508,27032-78-6,O=C1NC(=O)NCN1,Training,1,0,44,0.3773478911564581,70.23,25.066100000000002,2.4515934319435493,118.49022499567306,115.092,-1.0337
2505,2509,27046-19-1,O=C1NP(=O)(OCC1)N(CCCl)CCCl,Training,1,1,88,0.6084824721623999,58.64000000000001,59.331200000000024,2.6977433218888183,270.9609120943884,275.07199999999995,1.4105999999999999
2506,2510,27093-62-5,c1ccc2c(c1)ccc4c2c3c5ccccc5(ccc3n4C),Training,1,1,104,0.34607551567622735,4.93,95.43700000000005,2.2096362708893267,1085.2778354773475,281.358,5.637900000000004
2507,2511,27108-42-5,O=C(ON)NC,Training,1,1,36,0.38319825492728415,64.35,19.728099999999998,2.98816088213427,47.50977500432694,90.082,-0.7839
2508,2512,27113-22-0,O=C(CCc1ccc(O)c(OC)c1)CCCCCCC,Training,0,0,112,0.650296874228629,46.53,81.36280000000006,2.2659914729260335,412.69618538684995,278.39199999999994,4.2630000000000035
2509,2513,271-89-6,o1ccc2ccccc12,Training,0,1,44,0.5174240042877333,13.14,36.214000000000006,2.954659790285104,278.54542122074673,118.13499999999996,2.4328000000000003
2510,2514,27208-37-3,c1cc2ccc3ccc4C=Cc5cc(c1)c2c3c45,Training,1,1,82,0.3233623678589447,0.0,79.07400000000003,2.295540540026391,957.8687069700296,226.27799999999996,5.067800000000003
2511,2515,272-16-2,n2cc1ccccc1s2,Training,0,1,44,0.5397735725540235,12.89,39.62000000000001,2.9546597902851044,282.89393676634353,135.19099999999997,2.2963000000000005
2512,2516,27343-29-9,O=C3c2cc(c1c4ccccc4(ccc1c2CCC3))C,Training,1,1,98,0.5294952218525127,17.07,83.45950000000005,2.2137093750472294,858.394048751053,260.33599999999996,4.820420000000003
2513,2517,27354-18-3,O=C1c3ccccc3(C(=O)c2c(cccc12)NC(C)C),Training,1,1,100,0.7730823410813444,46.17,78.50770000000003,2.2281634928215266,716.6799853762478,265.312,3.282300000000001
2514,2518,27451-21-4,O=C(N(O)c1ccc(cc1)C)C,Training,0,1,64,0.5082668639844653,40.540000000000006,46.125500000000024,2.8925610901856844,279.0849389236156,165.19199999999998,1.73712
2515,2519,2746-81-8,O=C(OCCN1CCN(CC1)CCCN4c2ccccc2Sc3ccc(cc34)C(F)(F)F)CCCCCC,Training,0,0,208,0.21340139673913955,36.02,146.22999999999982,1.231303515299503,1057.6041196836643,549.7030000000001,6.829400000000009
2516,2520,2752-54-7,O=C(O)C(NC(=O)COc1ccc(cc1Cl)Cl)CC(C)C,Training,0,0,116,0.8037479859938591,75.63000000000001,80.97850000000004,2.5426671484493273,519.6955133164573,334.19900000000007,2.987700000000001
2517,2521,27532-75-8,c1ccc3c(c1)cc2ccc(cc2c3C)C,Training,1,1,78,0.4710734601666233,0.0,70.92800000000004,2.5581440319024598,677.9984465766784,206.28799999999995,4.609840000000003
2518,2522,27554-26-3,O=C(OCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCC(C)C),Training,0,0,158,0.27108565447365673,52.60000000000001,113.61900000000009,2.388879530306986,526.7228097510647,390.5640000000003,6.433000000000007
2519,2523,2757-90-6,O=C(O)C(N)CCC(=O)NNc1ccc(cc1)CO,Training,1,1,104,0.43618444998706546,124.67999999999999,68.97540000000001,2.3093031061793448,433.10556551577343,267.285,-0.18589999999999923
2520,2524,275795-16-9,O=Nc1ccc(cc1C(C)(C)C)c2ccccc2,Training,1,1,92,0.6741816510528421,29.43,76.03300000000004,2.5685953047188708,553.054798075736,239.31799999999998,5.049000000000004
2521,2525,27591-97-5,O=C1c3cc(OCCN(CC)CC)ccc3(c2ccc(OCCN(CC)CC)cc12),Training,1,0,162,0.44432097625892203,42.01,121.87650000000006,1.6554178397132708,787.9673954758653,410.5580000000003,4.339200000000004
2522,2526,27602-80-8,O(c1ccc(cc1(OC))CC2OC2)C,Training,1,1,76,0.6826782871148175,30.990000000000002,52.99000000000003,2.1643079404466787,318.30872454975145,194.22999999999996,1.6451
2523,2527,27729-95-9,O=C(c1ccccc1)C3OC3(c2ccc(OC)cc2),Training,1,0,96,0.6215522497314957,38.83,71.38050000000004,1.717974375007471,574.7028578552715,254.28499999999997,3.0180000000000016
2524,2528,27729-98-2,O=C(c1ccccc1)C3OC3(c2ccc(F)cc2),Training,0,1,90,0.6109052956345439,29.6,64.78650000000002,1.7458884376146175,562.8072898380785,242.24899999999997,3.148500000000001
2525,2529,27730-00-3,O=C(c1ccccc1)C3OC3(c2ccc(cc2)Br),Training,0,0,90,0.6378624785160687,29.6,72.52850000000002,1.7458884376146175,562.8072898380785,303.155,3.7719000000000023
2526,2530,27746-63-0,O=C2N(c1cc(c(c(c1)Cl)Cl)Cl)C(=O)CC2,Training,0,0,84,0.583693531542831,37.38,63.19900000000002,2.484410084679816,447.9476404593662,278.52200000000005,3.3002000000000002
2527,2531,27758-60-7,NN(c1ccc(cc1)C)c2ccc(cc2)C,Training,1,0,82,0.610922705516324,29.259999999999998,68.68440000000002,2.275318789867306,411.598944223399,212.296,3.315240000000002
2528,2532,27762-78-3,O=C(C(O)O)C(OCC)C,Training,1,0,60,0.5167725554042628,66.76,34.32059999999999,3.705193450094498,110.31544376215959,148.158,-0.7088000000000001
2529,2533,2782-91-4,C(N(C)C)(N(C)C)=S,Training,0,0,48,0.440343890833566,6.48,39.972000000000016,3.65123357893369,78.42945954287093,132.232,0.39449999999999985
2530,2534,27833-64-3,N=2c4ccccc4(Oc1ccc(cc1C=2N3CCN(C)CC3)Cl),Training,0,1,118,0.7369928778519519,28.07,93.23500000000004,1.8381648390067984,766.612056859587,327.81500000000005,3.7714000000000034
2531,2535,2784-27-2,O=C1NC(=O)C(N1)(c2ccccc2)c3ccc(O)cc3,Training,0,1,100,0.7217147453460007,78.43,72.00320000000002,2.214393667663825,667.2777983730039,268.272,1.4751999999999998
2532,2536,2784-86-3,O=C(Nc2ccc3c1ccccc1Cc3(c2(O)))C,Training,0,1,90,0.641345316341622,49.33,70.65250000000002,2.1221089116885192,646.9370156452684,239.27399999999997,2.921800000000001
2533,2537,2784-94-3,O=[N+]([O-])c1cc(ccc1(NC))N(CCO)CCO,Training,1,1,100,0.48239771419078603,98.87,69.02770000000002,3.0769376627792084,405.2748404749571,255.27399999999994,0.42750000000000005
2534,2538,279242-17-0,O=Nc1ccc(cc1)c2ccc(cc2)C(C)(C)C,Training,1,1,92,0.6741816510528421,29.43,76.03300000000004,2.3085196292012125,532.804798075736,239.31799999999998,5.049000000000004
2535,2539,27946-19-6,O=C(NCc1ccccc1)C(c2ccccc2)Cl,Training,1,0,92,0.8391495099815115,29.1,73.32470000000004,1.9259496439299544,498.4167554874706,259.736,3.2829000000000024
2536,2540,27969-93-3,Oc2ccc3ccccc3(c2(N=Nc1c(cccc1C)C)),Training,0,1,104,0.6101593506431456,44.95,85.70480000000003,2.1366545026354493,817.4910923576194,276.339,5.577640000000003
2537,2541,27975-19-5,O=C(O)C4(C)(CCCC1(C)(C4(CCC23(CC(=O)C(C)(CCC12)C3)))),Training,0,0,128,0.7771841110494584,54.37,87.92980000000006,1.7555807250547988,583.4358604704929,318.4570000000001,4.443100000000004
2538,2542,2798-25-6,O=C1c3c(O)cc(OC)cc3(Oc2c(O)ccc(O)c12),Training,1,1,102,0.4637045581175527,100.13000000000001,71.53640000000001,2.6114297338263213,893.6745460339985,274.228,2.0715999999999997
2539,2543,280-57-9,N12(CCN(CC1)CC2),Training,0,0,46,0.42118438219503695,6.48,32.87999999999999,2.0315872925159697,61.50977500432693,112.176,-0.3824000000000001
2540,2544,28124-29-0,n1c3cccc(N)c3(nc2ccc(N)cc12),Training,1,1,78,0.43881967405074745,77.82,65.86880000000001,2.487271682196604,690.2288965680245,210.24,1.9473999999999998
2541,2545,2814-77-9,O=[N+]([O-])c3ccc(N=Nc1c(O)ccc2ccccc12)c(c3)Cl,Training,1,1,114,0.38981261933049044,88.09,87.89520000000003,2.038115378630728,941.0018204455731,327.7270000000001,5.522400000000004
2542,2546,2815-45-4,O1CC12(CCC(CC2)C(C)(C)C),Training,0,0,70,0.5064976080049504,12.53,50.09600000000003,1.8973667404364885,163.93335895602462,168.27999999999997,2.9917000000000016
2543,2547,28164-57-0,O=C3C=CC(=O)c4c(O)c(C1=CC(=O)c2c(O)cc(cc2(C1(=O)))C)c(cc34)C,Training,0,0,138,0.7938572461475192,108.74000000000001,100.12660000000001,1.9808569256266815,1210.2632795464344,374.3480000000001,3.112440000000001
2544,2548,28166-06-5,[N-]=[N+]=Nc1ccc(F)c(c1)[N+](=O)[O-],Training,1,1,66,0.23096799248031832,91.9,41.86040000000001,3.2590787550702984,399.62076708767637,182.11399999999998,2.675700000000001
2545,2549,28289-54-5,c1ccc(cc1)C2=CCN(C)CC2,Training,0,0,68,0.6300528582023182,3.24,56.53300000000004,2.1878552451550224,300.16033227962595,173.25899999999993,2.405500000000001
2546,2550,2832-19-1,O=C(NCO)CCl,Training,0,0,42,0.37662607414344734,49.33,25.948499999999996,3.002590528674132,65.95524697820139,123.539,-0.7088000000000003
2547,2551,28322-02-3,O=C(Nc1cccc3c1c2ccccc2C3)C,Training,1,1,84,0.6739434898699771,29.1,68.98770000000003,2.1896751549513014,601.6208569648081,223.27499999999998,3.2162000000000015
2548,2552,2832-40-8,O=C(Nc2ccc(N=Nc1cc(ccc1(O))C)cc2)C,Training,1,1,102,0.8238898599683054,74.05,77.76550000000003,2.1471969013252448,648.6682438497095,269.30400000000003,4.074420000000002
2549,2553,28342-33-8,O=C3c5c(OC)c(OC)ccc5(c2ccc1cc4OCOc4(cc1c2N3C)),Training,1,1,136,0.5095491922100782,58.92000000000001,103.42800000000005,2.010253902105367,1305.68602302594,363.36900000000014,3.5908000000000024
2550,2554,28352-32-1,O2C3c1ccccc1C4CCCCC4(C23),Training,0,0,78,0.5845451163724169,12.53,58.75500000000004,1.8393450697743352,398.0801032836538,200.28099999999992,3.4139000000000017
2551,2555,2835-39-4,O=C(OCC=C)CC(C)C,Training,0,0,58,0.4413586779330932,26.3,40.61100000000001,3.3404385429524037,116.42599881712918,142.19799999999998,1.7617
2552,2556,2835-68-9,O=C(N)c1ccc(N)cc1,Training,0,0,52,0.5473422654963029,69.11,39.3723,3.003400684579818,240.2879489264805,136.154,0.3677
2553,2557,2835-95-2,Oc1cc(N)ccc1C,Training,1,1,48,0.5103360477769769,46.25,37.256200000000014,3.1716780304409156,220.15617759993404,123.15499999999999,1.28282
2554,2558,2835-97-4,Oc1cccc(c1(N))C,Training,0,1,48,0.40297528147681455,46.25,37.25619999999999,3.2478347337367026,199.9061775999341,123.155,1.28282
2555,2559,2835-98-5,Oc1cc(ccc1(N))C,Training,1,1,48,0.40297528147681455,46.25,37.2562,3.1716780304409156,220.15617759993404,123.15499999999999,1.28282
2556,2560,28361-96-8,O=C(O)C(N)CSCCCl,Training,1,1,60,0.4777384625029485,63.31999999999999,43.65620000000001,3.214876896824448,111.82107314610522,183.66,0.37030000000000035
2557,2561,2837-89-0,FC(C(F)(F)F)Cl,Training,0,0,44,0.35334876064599263,0.0,16.804000000000002,3.541196965079901,55.20035947603792,136.47500000000002,2.0831
2558,2562,28434-86-8,O(c1ccc(N)c(c1)Cl)c2ccc(N)c(c2)Cl,Training,1,1,88,0.8112065441071609,61.269999999999996,71.80280000000002,2.24918229304757,508.6970467453647,269.131,3.950100000000001
2559,2563,2846-29-9,OOC2C=C1CC(O)CCC1(C)C3CCC4(C)(C(CCC4(C23))C(C)CCCC(C)C),Training,1,0,172,0.2813972815924836,49.69,121.9376000000001,1.5643869092348786,642.0194362953911,418.66200000000026,6.856800000000009
2560,2564,2849-98-1,O=C(OCCCCC)C(=C)C,Training,0,0,64,0.34660761243015925,26.3,45.298000000000016,3.248575931419231,138.49815939454103,156.225,2.2959000000000005
2561,2565,2851-80-1,c1cc(cc3c1c2ccc(cc2C3)C)C,Training,0,0,74,0.5092659780352894,0.0,64.15800000000003,2.237323949593522,486.2297284527628,194.27699999999996,3.874640000000002
2562,2566,28540-82-1,O=C2NCC(=O)N(C)C(C(=O)NC(C(=O)N(C2(=Cc1ccccc1))C)CC(C)C)C,Training,0,0,162,0.7209510674527437,98.82000000000001,113.81640000000006,2.4888604202563123,834.7991046101494,414.5060000000002,0.993500000000002
2563,2567,2855-13-2,NCC1(C)(CC(N)CC(C)(C)C1),Training,0,0,72,0.626159402652027,52.04,52.768800000000034,2.695676570431627,165.22151457063651,170.29999999999998,1.4888000000000001
2564,2568,28553-12-0,O=C(OCCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCCC(C)C),Training,0,0,170,0.21007569490575018,52.60000000000001,122.8530000000001,2.3220024108637647,553.8060883770335,418.6180000000004,7.2132000000000085
2565,2569,28564-83-2,O=C1C(O)=C(OCC1(O))C,Training,1,1,56,0.49103427209913,66.76,32.294599999999996,2.88200596437796,193.9244971645878,144.126,-0.2639
2566,2570,28622-66-4,OC2C=Cc1c3ccccc3(ccc1C2(O)),Training,1,1,80,0.702855616017261,40.46,63.94860000000004,2.3424763800312483,571.9570917536973,212.248,2.260900000000001
2567,2571,28652-72-4,c1ccc(cc1)c2ccccc2C,Training,0,0,64,0.6092016568043107,0.0,56.61500000000003,2.5360704460016144,387.7928814349766,168.23899999999995,3.662020000000002
2568,2572,28657-80-9,O=C(O)C1=NN(c2cc3OCOc3(cc2(C1(=O))))CC,Training,1,1,98,0.8620783249551718,90.65,64.75930000000001,2.429100337665146,749.8486451866542,262.22099999999995,0.8432999999999997
2569,2573,286-62-4,O1C2CCCCCCC12,Training,0,0,52,0.4527457612849356,12.53,36.36299999999999,1.807888659039297,88.7407576846492,126.199,2.1079999999999997
2570,2574,2867-47-2,O=C(OCCN(C)C)C(=C)C,Training,1,0,64,0.44343244393626924,29.54,44.32700000000001,3.3972180387789788,152.1710478569335,157.213,0.6672999999999998
2571,2575,286-75-9,O1C2CCC3OC3(CCC12),Training,0,0,56,0.47051975341513974,25.06,35.79,1.6665800794235246,123.33658100079684,140.182,1.0952
2572,2576,286-99-7,O1C2CCCCCCCCCCC12,Training,0,0,76,0.5206870505609021,12.53,54.831000000000046,1.6570465580221716,128.05990292969187,182.307,3.6684000000000028
2573,2577,2872-48-2,O=C1c3ccccc3(C(=O)c2c(N)c(OC)cc(N)c12),Training,1,1,100,0.6539288909842176,95.41,75.12580000000001,2.39050314982751,765.9542098555299,268.272,1.635
2574,2578,2873-97-4,O=C(C=C)NC(C)(C)CC(=O)C,Training,0,0,68,0.6391631108293446,46.17,47.716700000000024,4.114410949466164,206.57407497429568,169.224,1.0463
2575,2579,2876-22-4,n1c3ccccc3(nc2c1cccc2(N)),Training,1,1,72,0.4422537585998289,51.8,61.456400000000016,2.5325611743067444,646.485643536684,195.225,2.3651999999999993
2576,2580,2876-23-5,n1c3ccccc3(nc2cc(N)ccc12),Training,1,1,72,0.4422537585998289,51.8,61.456400000000016,2.474936442179002,646.485643536684,195.225,2.3652000000000006
2577,2581,2876-24-6,O=[N+]([O-])c2cccc1nc3ccccc3(nc12),Training,1,1,82,0.3624355213624682,68.92,63.698400000000035,2.4747546727156635,739.9847966621533,225.207,2.6912000000000003
2578,2582,287-92-3,C1CCCC1,Training,0,0,30,0.40836192922302755,0.0,23.084999999999994,2.083333333333333,11.60964047443681,70.135,1.9505000000000001
2579,2583,28804-88-8,c1ccc2c(c1)ccc(c2C)C,Training,0,0,60,0.5476492453414697,0.0,53.422000000000025,2.9077745072579817,413.30786619344804,156.22799999999995,3.456640000000002
2580,2584,2880-49-1,O=C2Oc3c(OCC1OC1(C)(C))c4occc4(cc3(C=C2)),Training,0,0,108,0.5465179006847264,65.11,76.70300000000003,1.8341738671302197,886.4502183828415,286.283,3.0954000000000015
2581,2585,2880-58-2,O=C1C=CC(=O)C(OC)=C1,Training,0,1,52,0.48678538304410673,43.370000000000005,34.245999999999995,2.8896580555696265,235.23577433564375,138.122,0.2246999999999999
2582,2586,288-32-4,n1cc[nH]c1,Training,0,0,26,0.4683433019217652,28.68,18.587699999999998,3.1250000000000004,61.369930610534254,68.079,0.40969999999999995
2583,2587,2883-98-9,O(c1cc(OC)c(C=CC)cc1(OC))C,Training,1,0,82,0.7610614713574507,27.69,60.80600000000004,3.2684455578549056,356.1300188482176,208.25699999999998,2.7455000000000016
2584,2588,288-47-1,n1ccsc1,Training,1,1,26,0.4600956630432944,12.89,22.113999999999997,3.1250000000000004,63.369930610534254,85.13099999999999,1.1431
2585,2589,28860-95-9,O=C(O)C(NN)(C)Cc1ccc(O)c(O)c1,Training,1,0,88,0.27902660017928366,115.81,56.83950000000002,2.9481602618515157,407.80554480729563,226.23200000000003,-0.05310000000000026
2586,2590,28911-01-5,n4nc1n(c3ccc(cc3(C(=NC1)c2ccccc2Cl))Cl)c4C,Training,0,0,114,0.6634881818264521,43.07,91.90100000000002,2.027496173750822,943.5164678122118,343.217,4.233520000000002
2587,2591,28920-43-6,O=C(OCC2c3ccccc3(c1ccccc12))Cl,Training,1,1,90,0.7557996823533961,26.3,70.92200000000003,2.0600615734642145,561.4475261916774,258.70399999999995,4.174300000000002
2588,2592,28921-94-0,O=C1OC(C=CC)C(O)C=C1,Training,0,0,60,0.43911252968122694,46.53,39.84080000000001,2.6725495358039995,205.3827102814694,154.165,0.4050000000000001
2589,2593,2892-51-5,O=C1C(=O)C(O)=C1(O),Training,0,0,42,0.41062432692118694,74.60000000000001,24.6836,3.475186346280545,248.08888381429273,114.05599999999998,-1.3062000000000002
2590,2594,28995-89-3,O=[N+]([O-])c2cc1cc(cc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],Training,1,1,112,0.6109182515949824,172.56,70.5656,3.0309712571393645,794.865614636012,308.16200000000003,2.4726000000000017
2591,2595,290-37-9,n1ccncc1,Training,0,0,30,0.4525571430979931,25.78,22.031999999999993,3.000000000000001,77.47078006212229,80.08999999999999,0.4765999999999999
2592,2596,29043-89-8,O=CCOCCCC,Training,0,0,48,0.3954337402604368,26.3,31.790999999999983,2.6162930904179853,52.49022499567306,116.16,1.002
2593,2597,29082-74-4,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,Training,0,0,88,0.3546114555006942,0.0,75.97099999999999,3.7204089733255796,442.4120339060764,379.712,7.296099999999999
2594,2598,29082-75-5,C(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)=C(Cl)Cl,Training,0,0,82,0.39095628545386196,0.0,71.175,3.5987978027862124,402.1017047422333,345.26700000000005,6.729599999999999
2595,2599,29086-39-3,C(=C(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,82,0.3909562854538618,0.0,71.175,3.673997725759758,406.10170474223327,345.26699999999994,6.7296
2596,2600,29122-68-7,O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1,Training,0,0,106,0.6376739781676249,84.58000000000001,73.98090000000005,2.3462034753047787,390.1824796027908,266.34099999999995,0.4520999999999997
2597,2601,2912-62-1,O=C(C(c1ccccc1)Cl)Cl,Training,1,1,58,0.5158797008299252,17.07,45.896000000000015,2.851177890164404,245.52878773918388,189.04099999999997,2.7319000000000013
2598,2602,29128-23-2,O=[N+]([O-])c2cc(c(c1ccccc1)c(c2)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,106,0.6275067780099787,129.42000000000002,71.84120000000001,2.8633676353428976,708.9080255098046,289.20300000000003,3.0782000000000016
2599,2603,2921-88-2,n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl,Training,0,0,102,0.5483413192652408,40.58,77.43200000000003,3.006125183376143,464.61623687665036,350.5909999999999,4.718100000000002
2600,2604,2922-83-0,O=C(O)C(N)CC(=O)c1ccccc1(N),Training,0,0,80,0.4855046638492824,106.40999999999998,55.41310000000001,2.781701916869178,390.0088201517134,208.217,0.2534999999999995
2601,2605,2923-68-4,O=C(O)C(F)(F)C(F)(C(F)(F)C(F)(C(F)(F)C(F)(C(F)(F)Cl)Cl)Cl)Cl,Training,0,0,150,0.38534002156555625,37.3,62.3528,6.547079013921287,542.6892820042619,479.8839999999999,5.5222999999999995
2602,2606,2940-63-8,O=C1C=C(OC)C=C(C1(=O))C(C)(C)C,Training,0,0,76,0.4705084870768903,43.370000000000005,52.64400000000003,3.163599458415098,340.0343697834534,194.22999999999996,1.6409999999999998
2603,2607,2941-64-2,O=C(Cl)SCC,Training,0,1,36,0.49830091081961886,17.07,29.380999999999993,2.8312571099313644,54.75488750216347,124.592,2.0983
2604,2608,2942-42-9,O=[N+]([O-])c2cccc1c[nH]nc12,Training,1,1,60,0.5106665276804899,71.82,42.74810000000001,2.8189069531314526,434.89903839344754,163.13599999999997,1.4710999999999999
2605,2609,294-93-9,O1CCOCCOCCOCC1,Training,0,0,72,0.5229971687265701,36.92,43.27600000000002,2.0000000000000004,54.03910001730775,176.21199999999996,0.06640000000000001
2606,2610,29590-42-9,O=C(OCCCCCC(C)C)C=C,Training,0,0,76,0.3452659462315512,26.3,54.46200000000004,3.079859080243926,150.16926858274715,184.279,2.9320000000000013
2607,2611,29700-20-7,OCc1oc(cc1)C=4NC=CC=3C=4(N=C2C=CC=CC2=3),Training,1,1,98,0.5828178756538258,62.050000000000004,76.34050000000002,1.984251024365351,859.827758829905,264.28400000000005,3.4200000000000017
2608,2612,29706-59-0,O=C3c5ccccc5(C(=O)c4c(O)c(c(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))cc34)CO),Training,1,0,216,0.15226716255827444,232.89999999999998,128.35840000000005,1.3910452968172051,1296.4024118405946,564.4960000000001,-2.698099999999999
2609,2613,29743-15-5,N(=Cc1ccc(OCCCC)cc1)c2ccc(cc2)CC,Training,1,1,110,0.5060093800519958,21.59,89.91900000000005,1.9341076864838371,555.1251543670072,281.39900000000006,5.178500000000005
2610,2614,29752-43-0,O=C2OC1(C(=CC(O)C(O)C1)c3cc(OC)cc(O)c23)(C),Training,0,0,112,0.6637482332891033,96.22000000000001,73.08690000000003,2.262419765110652,649.8090820926706,292.287,0.8388
2611,2615,29761-21-5,O=P(Oc1ccccc1)(Oc2ccccc2)OCCCCCCCC(C)C,Training,0,0,148,0.26648620999909034,44.760000000000005,110.23850000000009,1.8204571177531323,627.7268373621044,390.4600000000003,7.265700000000005
2612,2616,298-00-0,O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1,Training,1,1,88,0.46146313248853016,70.83000000000001,62.02740000000003,2.83268136998952,412.94177594497535,263.21099999999996,2.4909
2613,2617,298-02-2,O(CC)P(OCC)(=S)SCSCC,Training,0,0,80,0.37479709013917767,18.46,68.12700000000004,3.8459343998916413,155.81664443119072,260.38599999999997,3.727700000000003
2614,2618,2980-32-7,O=C1c3c(O)cc(O)cc3(Oc2c(O)ccc(O)c12),Training,1,1,96,0.36184263009030476,111.13000000000001,66.64920000000002,2.685517223988609,877.8008533754268,260.20099999999996,1.7685999999999997
2615,2619,298-12-4,O=CC(=O)O,Training,1,0,28,0.3292675030726765,54.370000000000005,13.6998,3.204805417886435,55.91340299823497,74.035,-0.7301
2616,2620,298-18-0,O1CC1C2OC2,Training,1,1,34,0.41216492932960364,25.06,19.479999999999997,1.9155467020454342,53.94833690207419,86.09,-0.21599999999999997
2617,2621,2984-50-1,O1CC1CCCCCC,Training,0,0,54,0.4087700508683697,12.53,38.499,1.7060432961664131,66.96788691072805,128.215,2.355600000000001
2618,2622,29852-26-4,c1ccc5c(c1)cc2c4c5(ccc3cccc(cc2CCl)c34),Training,1,0,104,0.1888098175126323,0.0,97.20900000000003,2.210651866930115,1154.3480587215813,300.788,6.4760000000000035
2619,2623,298-81-7,O=C1Oc2c(OC)c3occc3(cc2(C=C1)),Training,1,0,80,0.5863590335117103,52.58,58.80800000000002,2.596039059902241,720.5360957899312,216.192,2.5478000000000005
2620,2624,299-11-6,n2c1ccccc1[n+](c3ccccc23)C,Training,1,1,72,0.3967534077617541,16.77,60.42500000000003,2.5979683595627105,590.1543647116672,195.245,2.2124999999999995
2621,2625,29927-08-0,n2c1cc(c(cc1sc2N)C)C,Training,1,1,62,0.6727908954042201,38.91,53.50640000000001,2.825866007367726,392.26631033270655,178.25999999999996,2.4953400000000006
2622,2626,29964-84-9,O=C(OCCCCCCCC(C)C)C(=C)C,Training,0,0,94,0.3359230833988581,26.3,68.31300000000005,3.157736087145381,206.78088106981613,226.35999999999996,4.102300000000004
2623,2627,29975-16-4,n1nc2n(c1)c4ccc(cc4(C(=NC2)c3ccccc3))Cl,Training,0,0,102,0.691129049070368,43.07,82.15400000000002,1.9961465411984811,836.4931314625342,294.745,3.271700000000002
2624,2628,299-75-2,O=S(=O)(OCC(O)C(O)COS(=O)(=O)C)C,Training,1,1,98,0.49590241519042405,127.20000000000002,53.60520000000003,4.049666013861819,356.24447258666214,278.30400000000003,-2.3393999999999986
2625,2629,2997-92-4,N=C(N)C(N=NC(C(=N)N)(C)C)(C)C,Training,1,1,80,0.30377545525919325,124.46,56.84220000000002,4.758851895868883,247.5560916218787,198.27399999999997,0.8677399999999995
2626,2630,2998-23-4,O=C(OCCCCC)C=C,Training,0,0,58,0.3327359348571791,26.3,40.681000000000004,3.033873494743956,107.82521876648651,142.19799999999998,1.9058
2627,2631,299-88-7,O=CN(C(=C(CCOC(=O)c1ccccc1)SC(=O)c2ccccc2)C)Cc3cnc(nc3(N))C,Training,0,0,180,0.3288601991065369,115.47999999999999,135.1934,1.8113208257890283,1216.5361433218923,490.5850000000003,4.3778200000000025
2628,2632,30039-44-2,O=C(OCc1ccc(cc1)[N+](=O)[O-])CC,Training,1,1,80,0.43196932627680157,69.44,53.18340000000003,2.5686873822106304,358.19006718030624,209.20099999999996,2.048
2629,2633,3009-50-5,N(=Nc1ccc(cc1)N(C)C)c2ccc(OC)cc2,Training,1,0,98,0.7685152917750375,37.19,77.93900000000005,2.083124249146663,544.6082993732383,255.321,4.176600000000003
2630,2634,30095-63-7,O1CC1(C)CC,Training,0,0,36,0.43647490908190634,12.53,24.64799999999999,2.2763271686219175,54.95878455585175,86.13399999999999,1.1853
2631,2635,301-12-2,O=S(CC)CCSP(=O)(OC)OC,Training,1,0,80,0.6419752286288123,52.60000000000001,57.63290000000004,3.7437098947519436,200.81093255154832,246.28999999999996,1.8890999999999998
2632,2636,3018-12-0,N#CC(Cl)Cl,Training,1,1,28,0.4309890888185517,23.79,21.106999999999996,2.939447246323328,53.1585154960715,109.94300000000001,1.31368
2633,2637,302-17-0,OC(O)C(Cl)(Cl)Cl,Training,1,0,44,0.4090497087455616,40.46,28.515599999999996,3.541196965079901,56.44547197387445,165.403,0.6672999999999998
2634,2638,3022-61-5,O=C2c1c(O)cccc1C(C(=O)C)c3cccc(O)c23,Training,1,1,100,0.8322111368227759,74.6,72.17010000000002,2.4033477153666447,690.6372465421787,268.268,2.3631000000000015
2635,2639,30235-27-9,n1cccc(c1)c2nc(N)sc2,Training,0,1,60,0.7220418511824791,51.8,49.75740000000001,2.4450102492957595,368.801815146904,177.232,1.7872999999999999
2636,2640,3025-42-1,O=[N+]([O-])c2ccc(N=Nc1ccc(cc1)N(CC)CC)c(c2)Cl,Training,1,1,120,0.3975028260697819,71.1,92.28540000000004,2.1544749101608796,712.5202167690674,332.79100000000005,5.509800000000004
2637,2641,3025-52-3,O=[N+]([O-])c2ccc(N=Nc1ccc(cc1)N(CC)CC)cc2,Training,1,1,114,0.43423671571422856,71.1,87.27540000000005,2.078246277348618,646.8509531428243,298.34600000000006,4.856400000000004
2638,2642,3025-77-2,O=[N+]([O-])c3ccc(N=Nc1c(N)ccc2ccccc12)cc3,Training,1,1,108,0.3265283687172554,93.88,85.63280000000002,1.984529940076556,872.9531310009171,292.29800000000006,4.745600000000002
2639,2643,30269-02-4,O=[N+]([O-])c1ccc2ccc3ccc(N)c4ccc1c2c34,Training,1,1,96,0.24308985444215497,69.16,81.21280000000003,2.3810541321428658,991.8945192678593,262.268,4.074400000000002
2640,2644,302-70-5,[O-][N+](C)(CCCl)CCCl,Training,1,1,56,0.3568383656812771,23.06,40.725400000000015,3.4310512772790975,69.35824643629125,172.055,1.4083999999999999
2641,2645,302-84-1,O=C(O)C(N)CO,Training,0,0,42,0.3942403492047702,83.55,22.697,3.3434170589539596,72.58027134782354,105.093,-1.6094
2642,2646,3029-19-4,O=Cc1ccc2ccc3cccc4ccc1c2c34,Training,1,1,84,0.3497333879144199,17.07,75.53350000000003,2.4348318688991455,874.0516954402777,230.266,4.396500000000002
2643,2647,3031-73-0,OOC,Training,1,1,20,0.31061534304923694,29.46,9.6378,1.6329931618554523,2.7548875021634682,48.041,0.10579999999999995
2644,2648,3031-74-1,OOCC,Training,1,1,26,0.35368629093854076,29.46,14.254800000000001,1.9747448713915894,6.0,62.068,0.49589999999999995
2645,2649,3032-55-1,O=[N+]([O-])OCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-],Training,0,1,98,0.3948507580314836,157.11,46.94620000000002,4.374032781357757,259.4575760265511,255.13899999999998,-0.3824000000000003
2646,2650,303-34-4,O=C(OC2CCN1CC=C(COC(=O)C(O)(C(OC)C)C(O)(C)C)C12)C(=CC)C,Training,1,1,164,0.34566714827131406,105.53,106.04960000000005,2.0790922679526362,693.6334033463125,411.4950000000002,0.9587999999999999
2647,2651,3034-42-2,O=[N+]([O-])c1cncn1C,Training,1,1,48,0.40304106829436803,60.96,29.86239999999999,3.076663439987336,229.4715490331534,127.103,0.32829999999999987
2648,2652,303-45-7,O=Cc1c(O)c(O)c(c2cc(c(c(O)c12)c3c(O)c4c(C=O)c(O)c(O)c(c4(cc3C))C(C)C)C)C(C)C,Training,0,0,198,0.13123576853848415,155.51999999999998,145.30579999999978,2.274743429153193,1554.0159185858968,518.5620000000002,6.3822400000000075
2649,2653,303-47-9,O=C1OC(C)Cc2c1c(O)c(cc2Cl)C(=O)NC(C(=O)O)Cc3ccccc3,Training,0,0,146,0.6611706059916431,112.92999999999999,100.7343,1.8938777186922464,943.4572524278772,403.81800000000015,2.5727
2650,2654,303-98-0,O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,Training,0,0,350,0.05146269158447895,52.6,274.72499999999934,2.305932923242136,1844.232906471872,863.3649999999994,17.853899999999975
2651,2655,304-20-1,n1nc(NN)c2ccccc2(c1),Training,1,1,60,0.480554166108739,63.83,47.34810000000001,2.7909670297392637,393.68492278413083,160.17999999999998,0.9154
2652,2656,304-28-9,O=C(Nc2ccc3c1ccc(cc1Cc3(c2))NC(=O)C)C,Training,1,1,106,0.7571530455272678,58.2,83.29140000000002,1.9321298118485675,686.9504822215296,280.327,3.1746000000000016
2653,2657,30461-65-5,O=C4c5c(O)cccc5(Oc2c4(c(O)cc1OC3OC=CC3(c12))),Training,1,0,114,0.6205866466698432,89.13000000000001,80.70160000000001,2.001461638565419,1078.0568386656842,310.261,2.703400000000001
2654,2658,304-81-4,[O-][n+]2c3ccccc3(nc1ccccc12),Training,1,1,72,0.31329041520755835,39.83,58.20900000000003,2.5979683595627105,595.2405310388475,196.209,2.0214
2655,2659,3048-64-4,C=CC2CC1C=CC2(C1),Training,0,0,48,0.4659588542605679,0.0,39.041000000000004,2.1861434650976657,155.42124551085624,120.19499999999996,2.3846000000000007
2656,2660,30489-67-9,n1c(N)n(c2cc3ccccc3(cc12))C,Training,1,1,74,0.6006295308009416,43.839999999999996,62.63240000000001,2.5279983293006643,652.3207036761831,197.24099999999999,2.3087
2657,2661,305-03-3,O=C(O)CCCc1ccc(cc1)N(CCCl)CCCl,Training,1,1,106,0.7110607782360152,40.54,80.66880000000005,2.5541826860485153,375.5372835152444,304.217,3.377900000000002
2658,2662,30516-87-1,[N-]=[N+]=NC1CC(OC1(CO))N2C=C(C(=O)NC2(=O))C,Training,1,0,102,0.4454004294146897,133.07999999999998,64.60650000000001,2.34185693702179,629.542562014157,267.245,-0.19628000000000023
2659,2663,30517-66-9,O=C4c5c(O)cccc5(Oc2c4(c(O)cc1OC3OCCC3(c12))),Training,0,0,116,0.6202064501190726,89.13000000000001,81.04560000000002,1.9803563674953109,1034.8435188267151,312.2770000000001,2.5798000000000005
2660,2664,3054-60-2,OC2COC(Nc1ccc(cc1)C)C(O)C2(O),Training,1,0,94,0.5766301170392113,81.95,62.56210000000004,2.0125673930467984,367.2733074876539,239.27100000000002,-0.1540800000000001
2661,2665,30560-19-1,O=C(NP(=O)(OC)SC)C,Training,0,0,60,0.668589141165655,55.400000000000006,41.947200000000024,4.0741188846199865,163.8856389575664,183.16899999999998,1.24
2662,2666,3060-89-7,O=C(Nc1ccc(cc1)Br)N(OC)C,Training,0,0,76,0.8287384573846017,41.57000000000001,57.93270000000002,2.6048709716587592,313.0929223461078,259.10299999999995,2.4742000000000006
2663,2667,3062-57-5,O=[N+]([O-])c2ccc3[nH]c1c(cccc1[N+](=O)[O-])c3(c2),Training,1,1,94,0.5621795038812433,102.07,69.11350000000002,2.427971579292772,837.4733379661393,257.205,3.137500000000001
2664,2668,3070-86-8,O=C(Nc2ccc(Oc1ccc(cc1)NC(=O)C)cc2)C,Training,0,1,108,0.9038493264283735,67.43,81.56540000000004,2.005140967129116,576.0765942666073,284.315,3.3957000000000015
2665,2669,3074-00-8,O=C1c5cccc4ccc3ccc2cccc1c2c3c45,Training,0,1,92,0.36627909528524133,17.07,82.39250000000004,2.2902835564488617,976.8803726268145,254.28799999999998,4.6906000000000025
2666,2670,30747-87-6,O=[N+]([O-])c1ccc2c(c1)c(ns2)Cl,Training,1,1,66,0.5418468066415272,56.03,51.28440000000001,2.7248123838460145,482.29731987688285,214.63299999999998,2.8579
2667,2671,3077-85-8,O=[N+]([O-])c2ccc3[nH]c1ccccc1c3(c2),Training,1,1,78,0.49689660898295873,58.93,62.45910000000003,2.441228666577131,700.3776755816397,212.208,3.229300000000001
2668,2672,3081-61-6,O=C(O)C(N)CCC(=O)NCC,Training,0,1,70,0.5142732688390981,92.41999999999999,43.528900000000014,3.5370599065713137,170.0344235629434,174.20000000000002,-0.6853999999999998
2669,2673,30835-61-1,O=C3c2cc(OC)c1c4ccccc4(cc(c1c2CC3)C),Training,1,1,104,0.6141629973560317,26.3,85.39450000000004,2.2954380062080473,906.4677704705265,276.33500000000004,4.438920000000003
2670,2674,30835-65-5,O=C3c2ccc1c4ccccc4(cc(c1c2CC3)C),Training,1,1,92,0.5361667709880622,17.07,78.84250000000003,2.252485343499163,843.0530656994204,246.30899999999994,4.430320000000003
2671,2675,309-00-2,C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,98,0.3118304581196564,0.0,78.05400000000002,2.032344649126246,480.66067707067873,364.9139999999999,5.270200000000001
2672,2676,3096-52-4,O=C2c1ccccc1c3ccc(cc23)[N+](=O)[O-],Training,1,1,82,0.47223352411865877,60.209999999999994,61.96490000000001,2.2763080329044363,661.4641928515115,225.20299999999997,2.8062000000000014
2673,2677,3096-62-6,ONc1cccc(c1C)C,Training,1,1,54,0.5808157166070327,32.26,41.32520000000002,3.14303948130643,232.69924244622516,137.182,2.10454
2674,2678,3096-63-7,ONc1c(cccc1C)C,Training,1,1,54,0.5808157166070326,32.26,41.325200000000024,3.1694511920127173,212.44924244622518,137.18199999999996,2.10454
2675,2679,3096-64-8,ONc1cc(ccc1C)C,Training,1,1,54,0.5808157166070327,32.26,41.325200000000024,3.090683646458197,232.69924244622516,137.182,2.10454
2676,2680,3102-70-3,Nc1c(cc(c(N)c1C)C)C,Training,1,0,60,0.553700670107163,52.04,49.47780000000001,3.4555464838177836,263.8544742134815,150.225,1.7762600000000002
2677,2681,3102-87-2,Nc1c(c(c(N)c(c1C)C)C)C,Training,0,1,66,0.5767129582430317,52.04,54.21480000000001,3.6035674514745475,222.1033593022977,164.25199999999998,2.08468
2678,2682,31120-85-1,O=C(OC(C)C)c1ccccc1(OP(=O)(OCC)NC(C)C),Training,1,0,124,0.5778859029351768,73.86,85.12570000000007,3.0495345127413187,544.4892736416222,329.333,3.7732000000000028
2679,2683,31125-05-0,O=Nc1ccc(cc1)C(=O)C,Training,1,1,56,0.47798932055537213,46.5,41.90150000000002,3.0008866459978685,276.6484617329528,149.14899999999997,2.2871000000000006
2680,2684,3113-71-1,O=C(O)c1ccc(c(c1)C)[N+](=O)[O-],Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.20210543758907,372.4068180287228,181.14699999999996,1.6014199999999998
2681,2685,3113-72-2,O=C(O)c1cc(ccc1[N+](=O)[O-])C,Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.3486590713152182,372.4068180287228,181.14699999999996,1.6014199999999998
2682,2686,311-45-5,O=[N+]([O-])c1ccc(OP(=O)(OCC)OCC)cc1,Training,1,1,100,0.4311769103145355,87.9,64.58290000000002,2.8092988239678784,436.1860559450845,275.19699999999995,3.154700000000002
2683,2687,3114-70-3,NC1CCC(N)CC1,Training,0,0,48,0.4728906846937374,52.04,34.418800000000005,2.1923771580194713,54.928786893420316,114.19200000000001,0.21499999999999952
2684,2688,3118-97-6,Oc2ccc3ccccc3(c2(N=Nc1ccc(cc1C)C)),Training,1,0,104,0.6101593506431456,44.95,85.70480000000003,2.086499155734178,837.741092357619,276.339,5.577640000000003
2685,2689,3121-61-7,O=C(OCCOC)C=C,Training,0,0,52,0.3129615794588947,35.53,33.03199999999998,3.0655033793880806,98.47609517815881,130.14299999999997,0.3620000000000001
2686,2690,312304-87-3,O=NN(COC(=O)C)CCCCl,Training,1,1,70,0.20907256872491772,58.970000000000006,44.471000000000025,3.5229879076328428,153.72862410467505,194.61799999999997,1.1193
2687,2691,312304-89-5,O=NN(COC(=O)C)CCCCCl,Training,1,1,76,0.1589463178427814,58.970000000000006,49.08800000000003,3.5056644741149965,165.81664443119075,208.64499999999995,1.5093999999999999
2688,2692,31272-21-6,O=C(c1ccccc1(F))c2c(nn(c2(N))C)C,Training,1,1,88,0.8026277627914209,60.91,62.18990000000001,2.554328826950858,589.4318316437203,233.24599999999998,1.6808200000000002
2689,2693,31335-69-0,O=CN(O)c1ccccc1,Training,0,0,52,0.37556868810150407,40.540000000000006,36.77150000000002,2.8420150159808886,210.10590854015385,137.13799999999998,1.0386000000000002
2690,2694,313-67-7,O=C(O)c2cc1OCOc1c3c4cccc(OC)c4(cc(c23)[N+](=O)[O-]),Training,1,1,126,0.4419555038718953,108.13000000000002,87.74270000000006,2.3353582522775107,1073.9532352833235,341.2750000000001,3.336700000000002
2691,2695,313-80-4,n1ccc2ccc4cccc3ccc1c2c34,Training,1,1,74,0.3938070724969092,12.89,67.94100000000003,2.505955689360671,672.0164468827516,203.24399999999997,3.979000000000002
2692,2696,31383-81-0,O=C(OC)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OC,Training,1,0,120,0.6605232935998702,104.64,87.19380000000002,2.325656375833064,692.7537413324869,314.341,2.015
2693,2697,314084-63-4,Nc1c(cc(cc1CC)c2ccccc2)CC,Training,0,1,88,0.7831245265765522,26.02,75.04640000000003,2.55968583505436,475.1836701904021,225.335,4.0606000000000035
2694,2698,31430-15-6,O=C(OC)Nc1nc2cc(ccc2([nH]1))C(=O)c3ccc(F)cc3,Training,0,0,116,0.7276819332353759,84.07999999999998,81.9539,1.9119920914556303,887.2267814529613,313.288,3.111300000000001
2695,2699,31438-22-9,O=[N+]([O-])c2cccc1c3ccccc3([nH]c12),Training,1,1,78,0.49689660898295873,58.93,62.45910000000002,2.535467545905305,700.3776755816397,212.208,3.229300000000001
2696,2700,314-40-9,O=C1NC(=C(C(=O)N1C(C)CC)Br)C,Training,0,0,78,0.8781961394589669,54.86,58.76170000000002,3.529081535871466,447.1056682573319,261.11899999999997,1.5785199999999997
2697,2701,31464-26-3,N#CCCN(c2ccc(N=Nc1ccccc1)cc2)C,Training,1,0,100,0.7488617650182048,51.75,80.56000000000004,2.0160387708903116,596.6240408476585,264.332,4.451880000000004
2698,2702,315-22-0,O=C1OC3CCN2CC=C(COC(=O)C(O)(C)C(O)(C)C1C)C23,Training,0,1,128,0.4622749072833422,96.3,79.31160000000003,1.9654078757442552,566.9177689624566,325.36100000000005,-0.3925999999999994
2699,2703,3153-55-7,Oc1cc4c3c(c1(OC))c2ccccc2CC3N(C)CC4,Training,1,1,108,0.8712951655529809,32.7,82.87380000000005,2.0961607790987955,723.3985326278214,281.3550000000001,3.1529000000000007
2700,2704,31551-45-8,O=C1c3cc(ccc3(c2ccc(cc12)[N+](=O)[O-]))[N+](=O)[O-],Training,1,1,98,0.5256209929890866,103.35,68.6193,2.2060943130874358,731.84367938417,270.2,2.714400000000002
2701,2705,31555-54-1,O=C1OC(C(=C1Cl)Cl)=C(Cl)Cl,Training,1,1,60,0.6018948608921224,26.3,43.556000000000004,3.15041542083487,274.20700504797264,233.86499999999998,2.8791
2702,2706,3160-37-0,O=C(C=Cc1ccc2OCOc2(c1))C,Training,0,0,72,0.669064970496893,35.53,52.28000000000003,2.2452664748461393,393.51915935780187,190.19799999999998,2.0175
2703,2707,316-14-3,c1ccc2cc3c(cc2(c1))c4ccccc4(cc3C),Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.304422514048355,916.7400111490208,242.32099999999997,5.454620000000004
2704,2708,316-42-7,O(c1cc2c(cc1(OC))C(NCC2)CC4CC5c3cc(OC)c(OC)cc3CCN5(CC4(CC)))C,Training,0,0,190,0.6056838132410554,52.190000000000005,138.06269999999995,1.428827640262003,1053.4626672680454,480.64900000000034,4.943400000000005
2705,2709,31647-36-6,c1ccc5c(c1)cc2c4c5(ccc3cccc(cc2C)c34),Training,1,1,98,0.23641815777600877,0.0,92.38900000000004,2.2473061361713116,1132.5000637406122,266.343,6.045620000000004
2706,2710,316-49-4,c3ccc4cc2c(ccc1c2(cccc1C))cc4(c3),Training,1,1,90,0.2837498834433012,0.0,83.69700000000005,2.259927400012315,916.7400111490208,242.32099999999997,5.454620000000004
2707,2711,31688-71-8,O=C(OCc3c1ccccc1c(c2ccccc23)C)C,Training,1,1,100,0.5073833916746482,26.3,81.66100000000006,2.365990789325114,745.9818834003047,264.324,4.364520000000002
2708,2712,31698-14-3,N=C1N=C2OC3C(O)C(OC3(N2(C=C1)))CO,Training,0,0,86,0.5326902884382276,100.59000000000002,49.500300000000024,1.9860772805447264,474.06705661543674,225.20399999999998,-1.62583
2709,2713,3173-53-3,O=C=NC1CCCCC1,Training,0,0,50,0.3867877282414881,29.43,34.994499999999995,2.3077431618204156,120.87784055857759,125.171,1.6549
2710,2714,3173-72-6,O=C=Nc1cccc2c(N=C=O)cccc12,Training,0,1,76,0.5648001280908225,58.86,59.511000000000024,2.8520757325521386,579.2588610105929,210.19199999999995,2.774400000000001
2711,2715,3175-89-1,OC3c5ccccc5(c1c4OCOc4(cc2c1C3(N(C)CC2))),Training,1,1,112,0.8111351015565127,41.93,82.03580000000004,1.9065287130534152,786.1420031962215,295.3380000000001,2.6583000000000006
2712,2716,3179-47-3,O=C(OCCCCCCCCCC)C(=C)C,Training,0,0,94,0.3161269796952439,26.3,68.38300000000005,3.0969350573475625,196.91202231123458,226.35999999999993,4.246400000000004
2713,2717,3179-90-6,O=C1c3c(O)ccc(O)c3(C(=O)c2c(ccc(NCCO)c12)NCCO),Training,1,1,136,0.3537278122749707,139.12,94.2296,2.2602122930052095,821.7354360228301,358.3500000000001,0.6815999999999998
2714,2718,31969-03-6,Oc2ccc3ccccc3(c2(N=Nc1cccc(c1C)C)),Training,0,0,104,0.6101593506431456,44.95,85.70480000000003,2.111743296650787,837.741092357619,276.339,5.577640000000003
2715,2719,3198-41-2,n1c3c(N)cccc3(cc2c1CCCC2),Training,1,1,76,0.660891742072791,38.91,62.797400000000025,2.306624081917049,517.1700342808027,198.2689999999999,2.695800000000001
2716,2720,320-51-4,FC(F)(F)c1cc(N)ccc1Cl,Training,0,0,66,0.6331815080954198,26.02,40.866400000000006,3.2314250130900137,295.19322947353925,195.57100000000003,2.9410000000000007
2717,2721,32066-79-8,N#[N+]c1ccc(cc1)C,Training,1,1,44,0.4819768655872518,28.15,35.923,3.0560383962272613,230.08821798626082,119.14699999999998,2.4796000000000005
2718,2722,320-67-2,O=C1N=C(N=CN1C2OC(CO)C(O)C2(O))N,Training,1,0,94,0.4262474653048269,143.72000000000003,53.71380000000002,2.3196952658217853,463.4739146948157,244.207,-3.1679999999999997
2719,2723,3208-16-0,o1cccc1CC,Training,0,0,38,0.5195790437613876,13.14,28.085999999999988,2.7626083414437685,118.73595983423269,96.129,1.842
2720,2724,321-14-2,O=C(O)c1cc(ccc1(O))Cl,Training,0,0,58,0.6786070990602081,57.53,40.07610000000001,3.2322088703054925,295.73720227422257,172.56699999999998,1.7437999999999998
2721,2725,32116-25-9,O=C(c1ccc([nH]1)[N+](=O)[O-])C,Training,1,1,58,0.39368322687600094,76.0,37.451600000000006,2.994170560413119,274.03096961035277,154.125,1.1255
2722,2726,32157-71-4,O=C(c1ccc(cc1)Br)C3OC3(c2ccccc2),Training,0,0,90,0.6378624785160687,29.6,72.52850000000004,1.748522067538629,562.8072898380785,303.155,3.7719000000000023
2723,2727,321-60-8,Fc1ccccc1c2ccccc2,Training,0,0,64,0.6172445494970527,0.0,51.83600000000003,2.5360704460016144,392.8790477621569,172.202,3.492700000000002
2724,2728,3228-99-7,C(C(CCl)(CCl)CCl)Cl,Training,0,1,56,0.6253123565908154,0.0,45.313000000000024,3.824684203207495,51.84847143196431,209.931,2.9280000000000017
2725,2729,32306-29-9,O=P(Oc1noc(c1)c2ccccc2)(OCC)OCC,Training,0,1,108,0.7216693645923103,70.79,73.42550000000004,2.145092887186004,573.4572684472485,297.24700000000007,3.901500000000003
2726,2730,3237-50-1,O=C1NC(=O)C(O)(O)C(=O)N1,Training,0,1,60,0.2229068109247061,115.73000000000002,28.85,2.930240445198694,222.86697267391025,160.08499999999998,-2.9667
2727,2731,32425-83-5,O=C3c2c4ccc1ccccc1c4(ccc2CC3),Training,1,1,86,0.532686615120052,17.07,74.10550000000003,2.231377424381633,799.1737532532246,232.28199999999995,4.121900000000003
2728,2732,32433-28-6,O=C(Nc2ccnc1ccccc12)C,Training,0,1,70,0.741315224108568,41.99,56.046700000000016,2.58753091711869,474.1761553969986,186.214,2.1932
2729,2733,3244-54-0,O=[N+]([O-])c2ccc3[nH]c1ccc(cc1c3(c2))[N+](=O)[O-],Training,1,1,94,0.5621795038812433,102.07,69.11350000000002,2.371822246494393,769.223337966139,257.205,3.137500000000001
2730,2734,3244-90-4,O(CCC)P(OCCC)(OP(OCCC)(OCCC)=S)=S,Training,0,0,128,0.3869910773401839,46.150000000000006,94.62700000000007,4.902321546670488,298.53948727292124,378.43300000000005,5.158400000000005
2731,2735,32451-61-9,O=C(N)Nc2cccc1cccnc12,Training,0,1,70,0.7133226779132285,68.01,54.949100000000016,2.58753091711869,476.2557347509718,187.202,1.7254
2732,2736,3252-43-5,N#CC(Br)Br,Training,1,0,28,0.5433359319399053,23.79,27.255,2.939447246323328,53.1585154960715,198.845,1.62588
2733,2737,32534-81-9,O(c1ccc(cc1Br)Br)c2cc(c(cc2Br)Br)Br,Training,0,0,94,0.3482687048868971,9.23,91.45800000000001,2.3669730660402717,597.2619082804617,564.691,7.291400000000002
2734,2738,32588-76-4,O=C1c4c(C(=O)N1CCN2C(=O)c3c(C2(=O))c(c(c(c3Br)Br)Br)Br)c(c(c(c4Br)Br)Br)Br,Training,0,0,166,0.1800569738870534,74.76,145.21799999999993,1.6532425455289328,1115.8506931440754,951.4719999999998,7.678800000000001
2735,2739,326-61-4,O=C(OCc1ccc2OCOc2(c1))C,Training,0,1,74,0.6687027050877427,44.760000000000005,48.035000000000025,2.086887066455094,359.1396728870035,194.18599999999995,1.4784
2736,2740,3268-49-3,O=CCCSC,Training,0,0,36,0.3912828365702852,17.07,29.062999999999988,2.488403771876112,36.529325012980806,104.17399999999999,0.9384
2737,2741,3268-87-9,O1c3c(Oc2c1c(c(c(c2Cl)Cl)Cl)Cl)c(c(c(c3Cl)Cl)Cl)Cl,Training,0,0,116,0.24684494980100555,18.46,93.11199999999997,2.32088843639644,697.8417983917849,459.754,8.8118
2738,2742,32692-19-6,O=[N+]([O-])c1ccc2NCCc2(c1),Training,1,1,62,0.5058502246136939,55.17,45.29010000000002,2.4508870366286906,335.82978715700074,164.164,1.5628
2739,2743,32740-01-5,n2c1c4ccccc4(ccc1c(c3cccc(c23)C)C),Training,1,1,96,0.3130929426158614,12.89,86.22900000000004,2.326137962039809,967.2867569201643,257.33599999999996,5.158040000000003
2740,2744,32766-75-9,O=C(N(O)c2ccc3c1ccccc1Cc3(c2))CCCCCCCCCCCCC,Training,1,1,162,0.1792171319003645,40.540000000000006,125.03450000000008,1.3329174145040696,814.260406872429,407.5980000000004,7.681100000000007
2741,2745,32784-82-0,O=S(=O)(OCCCNCCCOS(=O)(=O)C)C,Training,1,1,104,0.4195279789262815,98.77000000000001,63.69530000000004,3.25283021737464,350.2384663681842,289.375,-0.6913999999999987
2742,2746,32795-84-9,c1ccc4c(c1)ccc3c4(cc2ccccc2c3Br),Training,1,1,90,0.27975744822474413,0.0,86.66000000000004,2.318193083302064,922.3919838784873,307.18999999999994,5.908700000000003
2743,2747,327-97-9,O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=Cc2ccc(O)c(O)c2,Training,0,0,136,0.23408527976084326,164.75,82.51880000000001,2.0588836855958705,698.8458476325025,354.3110000000001,-0.6459000000000004
2744,2748,32828-84-5,c2cc1cccc3c1c(c2)CC(N(C)C)C3,Training,1,1,82,0.7007985178873964,3.24,68.83100000000003,2.197564371532601,487.1960315170763,211.30799999999994,2.8686000000000016
2745,2749,3290-92-4,O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C,Training,1,0,134,0.3461236904929484,78.9,90.04300000000003,5.106512542083464,469.6340396756941,338.4000000000001,2.7407000000000012
2746,2750,32959-60-7,n1c(oc2ccccc12)c3ccccc3C,Training,0,0,78,0.6088199043422198,26.03,64.18200000000003,2.232723706244156,606.7853140522719,209.248,3.8032200000000023
2747,2751,3296-90-0,OCC(CO)(CBr)CBr,Training,1,1,56,0.7336538778499481,40.46,44.19260000000003,3.824684203207495,55.84847143196431,261.941,0.7471999999999999
2748,2752,329-71-5,O=[N+]([O-])c1ccc(c(O)c1)[N+](=O)[O-],Training,1,1,68,0.5485201907500785,106.51000000000002,41.41560000000001,3.2021054375890703,375.28740254995904,184.10699999999997,1.2086
2749,2753,330-54-1,O=C(Nc1ccc(c(c1)Cl)Cl)N(C)C,Training,1,0,76,0.7936220369870916,32.34,59.16770000000002,2.781208374094021,352.66523279752516,233.09799999999998,3.0869000000000018
2750,2754,33069-62-4,O=C(OC3C5C6(OC(=O)C)(COC6(CC(O)C5(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(NC(=O)c1ccccc1)c2ccccc2)CC3(O)C4(C)C)(C))))c7ccccc7,Training,0,0,328,0.12978619445124503,221.28999999999996,217.69009999999932,1.3874476640402011,2280.346269552865,853.918,3.735700000000004
2751,2755,33089-36-0,O1CCOCCOCCOCCOCCOCCOCC1,Training,0,0,126,0.6293993006236126,64.61000000000001,75.73300000000006,2.004545454545455,111.52287839349825,308.37100000000004,0.1162000000000023
2752,2756,33100-27-5,O1CCOCCOCCOCCOCC1,Training,0,0,90,0.578436159103995,46.150000000000006,54.09500000000004,2.008928571428571,72.37779644494512,220.26499999999993,0.08300000000000085
2753,2757,3311-98-6,O=C(Nc1ncc([N+](=O)[O-])s1)NCCCl,Training,1,1,82,0.47959272024726257,97.16,56.50980000000001,2.496414495224041,369.0139094637522,250.667,1.4116
2754,2758,331-39-5,O=C(O)C=Cc1ccc(O)c(O)c1,Training,0,0,68,0.47162133314166776,77.76,46.441400000000016,2.915115080665927,354.632376249924,180.159,1.1956
2755,2759,33175-34-7,ONc1ccc(c(c1)Cl)Cl,Training,0,0,54,0.6476069612306075,32.26,41.87120000000001,3.0436180591142796,239.18946744189822,178.018,2.7945
2756,2760,33203-82-6,n1c3ccc(cc3([o+]c2cc(ccc12)N(CC)CC))N(CC)CC,Training,1,1,126,0.4737543498696397,30.67,103.04400000000007,2.108630779493942,771.7764141966586,324.4480000000001,4.954500000000006
2757,2761,33229-34-4,O=[N+]([O-])c1cc(ccc1(NCCO))N(CCO)CCO,Training,1,1,112,0.3659022624624745,119.10000000000001,75.05650000000003,3.0346742293695286,435.10101282974176,285.29999999999995,-0.21000000000000008
2758,2762,33237-74-0,c1ccc(cc1)N(CCCN(CC)CC)C3Cc2ccccc2C3,Training,0,0,128,0.7109023456343512,6.48,103.83100000000007,1.6966368802021723,593.8768583615254,322.49600000000004,4.392300000000004
2759,2763,3328-25-4,OOC23(C=CC1C4CCC(C(C)CCCC(C)C)C4(C)(CCC1C3(C)(CCC(O)C2))),Training,1,1,172,0.2813972815924836,49.69,121.93760000000009,1.5499423585941914,644.0194362953911,418.66200000000026,6.856800000000009
2760,2764,33301-41-6,O=S(=O)(OC1CN(C1)C(c2ccccc2)c3ccccc3)C,Training,1,1,116,0.7947798406720921,46.61000000000001,86.01680000000006,1.800717031036949,670.5839744596865,317.41,2.436400000000001
2761,2765,333-27-7,O=S(=O)(OC)C(F)(F)F,Training,1,1,56,0.4179078759416589,43.370000000000005,21.983799999999995,4.572693101514354,177.72476622436804,164.10399999999998,0.48240000000000005
2762,2766,3333-52-6,N#CC(C)(C)C(C#N)(C)C,Training,0,0,54,0.5537173382009433,47.58,38.788000000000004,4.707410205372751,176.27793097483527,136.19799999999998,2.08596
2763,2767,3333-62-8,O=C1Oc3cc(ccc3(C=C1c2ccccc2))n4nc5ccc6ccccc6(c5(n4)),Training,0,0,142,0.3747834107600744,60.92,117.849,1.5012122969117416,1614.6828748841917,389.4140000000001,5.347100000000004
2764,2768,3333-66-2,n2c1ccccc1c(c4c2c3ccccc3c(c4C)C)Cl,Training,1,1,102,0.2940982579399464,12.89,91.23900000000003,2.389517548466925,1018.2248613404705,291.78099999999995,5.811440000000004
2765,2769,333-41-5,n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C,Training,0,1,108,0.7176158745437983,53.47,79.02300000000004,2.9903765648588534,458.28775961477083,304.35200000000003,3.5847200000000026
2766,2770,33372-39-3,O=[N+]([O-])c3ccc(c2nc1ccccc1c(n2)N(CCO)CCO)s3,Training,1,1,130,0.4896364222318539,112.62,95.89000000000004,2.1488305412095476,892.7270296964859,360.39500000000015,2.0574999999999997
2767,2771,33389-36-5,O=[N+]([O-])c3ccc(c2nc1ccccc1c(n2)NCCO)s3,Training,1,1,112,0.5541118939340449,101.18,85.08090000000004,2.1026178850826374,833.8209433745825,316.34200000000004,2.6707000000000005
2768,2772,33399-00-7,O=P(OC(=CBr)c1ccc(cc1Cl)Cl)(OCC)OCC,Training,0,0,112,0.4205316782402748,44.760000000000005,85.30950000000003,3.0473402647740437,526.1886493139231,404.0240000000002,5.884400000000004
2769,2773,3340-94-1,n3c1ccccc1c(c4ccc2ccccc2c34)C,Training,1,1,90,0.31760721028739625,12.89,81.49200000000005,2.318193083302064,922.3919838784873,243.309,4.849620000000003
2770,2774,33419-42-0,O=C5OCC6C(OC1OC2COC(OC2(C(O)C1(O)))C)c3cc7OCOc7(cc3C(c4cc(OC)c(O)c(OC)c4)C56),Training,0,0,226,0.4298292584463983,160.83,138.34539999999993,1.3182370054389014,1352.5325604550394,588.5620000000004,1.3386000000000007
2771,2775,334-22-5,N(CCCl)CCCl,Training,1,1,44,0.4566051829554821,12.03,34.3097,2.447472887876344,28.870765403276856,142.029,1.0535999999999999
2772,2776,33424-05-4,O1CC1c4cc2ccccc2c3ccccc34,Training,1,1,82,0.44469816361662023,12.53,70.14700000000005,2.2182769487641973,710.873873443436,220.271,4.064300000000003
2773,2777,3342-98-1,OC4c3c5ccc1ccccc1c5(cc2ccc(c(c23)C4)C),Training,1,1,106,0.35393870406765676,20.23,92.36080000000004,2.0848554859390336,1075.5665119847029,284.358,5.044120000000003
2774,2778,3343-64-4,O=C(O)C(N)CCSCCCC,Training,0,0,72,0.5957142254508015,63.31999999999999,52.46120000000003,3.1387008363962456,130.22626787690945,191.29599999999996,1.3216999999999999
2775,2779,33448-26-9,c2cc1cccc3c1c(c2)CC(NC)C3,Training,1,1,76,0.7404319109669695,12.03,64.20370000000003,2.2660046067679422,460.91490176882564,197.28099999999995,2.5264000000000006
2776,2780,334-48-5,O=C(O)CCCCCCCCC,Training,0,0,72,0.5706831499634679,37.3,50.24580000000004,2.86138733944056,110.40620687739316,172.26799999999997,3.211700000000002
2777,2781,3351-28-8,c1ccc2c(c1)ccc3c4cccc(c4(ccc23))C,Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.2938872818722986,916.7400111490208,242.32099999999997,5.454620000000004
2778,2782,3351-30-2,c1ccc4c(c1)ccc3c4(ccc2cccc(c23)C),Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.322309365322016,916.7400111490208,242.32099999999997,5.454620000000004
2779,2783,3351-31-3,c1ccc4c(c1)ccc3c4(ccc2ccc(cc23)C),Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.2802168469713417,916.7400111490208,242.32099999999997,5.454620000000004
2780,2784,3351-32-4,c1ccc2c(c1)ccc3c4ccc(cc4(ccc23))C,Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.2553383038441868,916.7400111490208,242.32099999999997,5.454620000000004
2781,2785,335-76-2,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Training,0,0,186,0.42166913720490123,37.3,53.26679999999999,6.947593504737034,700.9672783863867,514.078,5.715700000000002
2782,2786,33611-88-0,O=[N+]([O-])c4cc2cccc3c1ccccc1c(c23)c4[N+](=O)[O-],Training,1,1,106,0.4067617049069634,86.28,81.68680000000003,2.2969063324710137,994.8475196627456,292.25,4.303600000000002
2783,2787,3365-85-3,Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3,Training,1,0,98,0.6788498818444437,52.04,86.13880000000002,1.9091907357550157,631.4118599728934,260.34,4.185000000000002
2784,2788,336629-39-1,O=C(Nc1ccc(cc1)[N+](=O)[O-])C(=NNc2cc(OC)c(cc2(OCCC))c3cc(OCCC)c(cc3(OC))NN=C(C(=O)Nc4ccc(cc4)[N+](=O)[O-])C(=O)C)C(=O)C,Training,1,0,314,0.029287217904349284,264.32,223.4835999999995,1.7191185105465516,2165.202877601358,826.8200000000002,6.756000000000007
2785,2789,3366-61-8,O=C(Nc1ccc(cc1)c2ccc(N)cc2)C,Training,1,1,86,0.7734530045083772,55.120000000000005,70.59410000000003,2.2272486529018245,514.9234028495391,226.27899999999997,2.8942000000000005
2786,2790,3366-65-2,Nc3ccc2c(ccc1ccccc12)c3,Training,1,1,72,0.42835853156085796,26.02,65.86640000000001,2.5458785187157504,640.957112138695,193.24900000000002,3.5752000000000015
2787,2791,33685-60-8,O=[N+]([O-])c3c1ccccc1c(c2ccccc23)[N+](=O)[O-],Training,0,1,98,0.4014238921067948,86.28,74.76280000000003,2.6915389747944456,744.556590099838,268.228,3.809400000000003
2788,2792,33703-08-1,O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C,Training,0,0,166,0.17634068096924413,52.60000000000001,116.2320000000001,3.3438357735331308,340.80143790415167,398.62800000000027,6.8462000000000085
2789,2793,33704-61-9,O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C,Training,0,0,84,0.5898325536516168,17.07,62.61000000000005,2.596666247526767,344.35020121146897,206.32899999999998,3.738100000000003
2790,2794,33757-42-5,O=C(Nc2cccc1cccnc12)C,Training,1,0,70,0.741315224108568,41.99,56.046700000000016,2.58753091711869,474.1761553969986,186.21399999999997,2.1932
2791,2795,3375-84-6,O=C1OC(C)CN1CC(O)C,Training,0,1,64,0.6261442081694899,49.769999999999996,39.1968,2.406038098057098,157.76467590036683,159.185,0.20790000000000003
2792,2796,33804-48-7,O=C(N(c2ccc(N=Nc1ccc(cc1)N(C)C)cc2)C)C,Training,1,1,114,0.7956619266479069,48.27,90.47100000000005,2.08047976785174,660.0632227181491,296.374,4.150700000000003
2793,2797,33813-20-6,N2=C1N(C(=S)SS1)CC2,Training,0,0,48,0.4084299285746349,15.6,46.78800000000001,2.2937539730961527,188.25176926752528,176.291,1.3378999999999999
2794,2798,3385-21-5,NC1CCCC(N)C1,Training,0,0,48,0.4728906846937374,52.04,34.4188,2.2306376583301173,64.92878689342031,114.19200000000001,0.21499999999999952
2795,2799,33857-26-0,O1c3ccc(cc3(Oc2ccc(cc12)Cl))Cl,Training,0,0,80,0.567313490833062,18.46,63.05200000000002,2.0930752450732513,515.4403729860492,253.084,4.891400000000001
2796,2800,33868-17-6,N#CN(N=O)C,Training,1,1,32,0.19592766905313747,56.46,19.170999999999996,3.299272365404742,83.28421251514429,85.06599999999999,0.08068000000000008
2797,2801,3387-36-8,O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2(O),Training,0,1,118,0.36845526666792033,171.31,65.24240000000003,2.176580655432465,663.6724394790358,324.18199999999996,-2.7348999999999983
2798,2802,33942-93-7,n2c4ccc(cc4(cc3ccc1ccccc1c23))C,Training,1,1,90,0.31760721028739625,12.89,81.49200000000005,2.221063067428523,922.3919838784873,243.309,4.849620000000003
2799,2803,33953-73-0,Oc2c1ccccc1c3ccc5cccc4ccc2c3c45,Training,1,1,98,0.29257925528338974,20.23,89.31680000000004,2.2577078741048795,1122.5501677212192,268.31500000000005,5.442800000000003
2800,2804,33956-49-9,OCCCCCCCC=CC=CC,Training,0,0,76,0.4500554713602952,20.23,58.74180000000004,2.988415976393177,136.0599029296919,182.30700000000002,3.4516000000000027
2801,2805,33973-15-8,O1OC2(c3ccccc3(OC12(C)))(C),Training,1,1,68,0.5683005807524614,27.69,44.99700000000002,2.2185696767432743,376.18753707984916,178.18699999999995,1.9722000000000002
2802,2806,3397-62-4,n1c(nc(nc1N)Cl)N,Training,0,0,48,0.5226778091958509,90.71,33.6618,3.165670309917317,172.96531218488838,145.55300000000003,-0.31060000000000015
2803,2807,33979-15-6,O=C1OC2CC[N+]3(C)(CC=C(COC(=O)C(OC(=O)C)(C)C(C=C1(C=C))C)C23(O)),Training,1,1,158,0.3161411436476393,99.13000000000001,102.02220000000005,2.0758270107009777,830.8862449359884,406.45500000000015,1.0041999999999989
2804,2808,34041-03-7,N(CCNSC(N(C)C)=S)SC(N(C)C)=S,Training,1,0,94,0.4441118069749823,30.54,83.75740000000003,3.3470709558161733,208.07820003461552,298.528,1.1549999999999998
2805,2809,34049-50-8,N(=Nc1ccc(cc1)NC)c2ccc(cc2)NC,Training,0,1,92,0.7872454916050593,48.78,76.15340000000003,2.082754267871207,464.99518457424506,240.31,4.185400000000002
2806,2810,3411-58-3,O=C(OCC)C(N)CS,Training,1,1,54,0.4316325831544641,52.32,38.4614,3.4588233430659896,96.95878455585176,149.215,-0.19339999999999985
2807,2811,3414-62-8,ONc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O)),Training,1,1,108,0.41318618223827663,145.78000000000003,63.74160000000003,2.031040564897432,619.1041595594359,283.244,-1.7611000000000003
2808,2812,3416-21-5,O3C4c6ccccc6(c2cc1ccc(c5c1c(c2C34)CC5)C),Training,1,1,106,0.5268132000654355,12.53,88.09600000000005,1.795976259707734,982.8539662822283,284.358,5.039820000000003
2809,2813,341-69-5,O(CCN(C)C)C(c1ccccc1)c2ccccc2C,Training,0,0,106,0.7932087270574181,12.47,83.97000000000006,2.228710246066691,521.9512484609888,269.38800000000003,3.662620000000003
2810,2814,3420-97-1,O=Nc1ccc(OCC)cc1,Training,1,1,58,0.6222318601118172,38.66,43.066000000000024,2.738600183558637,230.35230342705088,151.165,2.4832
2811,2815,34237-98-4,Nc1ccc(cc1Br)c2ccc(N)c(c2)Br,Training,1,1,82,0.7688029775523931,52.04,76.1028,2.5020803743746223,489.037124074059,342.034,4.043000000000001
2812,2816,34244-14-9,c1cc2ccc3ccc(c4ccc(c1)c2c34)Cl,Training,1,1,80,0.36652505176063144,0.0,75.15600000000002,2.4832549054106994,829.9816720069383,236.70099999999996,5.237400000000003
2813,2817,34250-70-9,O=C(Nc1c2ccccc2(ns1))C,Training,1,0,66,0.7525624649902932,41.99,53.923700000000025,2.5139618271787234,449.56635705517834,192.24299999999997,2.2547000000000006
2814,2818,34256-82-1,O=C(N(c1c(cccc1CC)C)COCC)CCl,Training,0,1,100,0.5865813805439714,29.540000000000003,75.25600000000004,3.1439293404994157,406.78050687332427,269.77199999999993,3.1232200000000017
2815,2819,343-27-1,n1ccc2c3ccc(OC)cc3([nH]c2(c1C)),Training,1,1,80,0.6728642510267777,37.91,64.88870000000003,2.452576266702656,670.0549893020406,212.25199999999998,3.033120000000001
2816,2820,34331-95-8,c1ccc3c(c1)c(c2ccccc2c3CBr)C,Training,1,1,84,0.42577984609768493,0.0,78.82200000000005,2.631771409903851,641.2790663039684,285.18399999999997,5.196320000000003
2817,2821,343-94-2,NCCc2c[nH]c1ccccc12,Training,0,0,62,0.6890236514433123,41.81,51.05710000000002,2.548405447239308,375.97395690943733,160.21999999999997,1.6691
2818,2822,344-07-0,Fc1c(F)c(F)c(c(F)c1(F))Cl,Training,0,0,66,0.3446243756972763,0.0,31.242000000000004,3.6035674514745475,230.20322477240757,202.509,3.0355
2819,2823,34424-65-2,O=CC=CC(O)C,Training,1,0,40,0.39509776077448217,37.3,26.88479999999999,3.249912920963478,74.14933958998697,100.11699999999999,0.12229999999999991
2820,2824,3442-62-4,O=[N+]([O-])c1ccc2nc3ccccc3(nc2(c1)),Training,1,1,82,0.3624355213624682,68.92,63.69840000000003,2.35909220752782,739.9847966621533,225.20700000000002,2.691200000000001
2821,2825,34430-24-5,O=[N+]([O-])[C-]CCC,Training,0,0,41,0.23104956125855938,43.14,25.14539999999999,2.8219389370591843,62.710134480364864,101.105,1.1019899999999998
2822,2826,34430-26-7,O=[N+]([O-])[C-]CCCC,Training,0,0,47,0.18301878017815745,43.14,29.76239999999999,2.8223545542480317,72.82892142331043,115.132,1.49209
2823,2827,34522-72-0,Fc1cc(F)c2cccnc2(c1),Training,1,1,60,0.5840485195000186,12.89,41.65900000000001,2.8920650451735157,425.7980911891212,165.14199999999997,2.513
2824,2828,34549-30-9,OCC(CO)(CCBr)CCBr,Training,1,1,68,0.7282738170395255,40.46,53.426600000000036,3.9578420903496463,86.4413633679148,289.99499999999995,1.5274
2825,2829,345667-01-8,ONc1ccc(cc1C(C)(C)C)c2ccccc2,Training,1,1,94,0.7611083250527281,32.26,75.98720000000003,2.5346560826092195,526.5383784787243,241.334,4.452200000000003
2826,2830,345667-02-9,ONc1ccc(cc1)c2ccc(cc2)C(C)(C)C,Training,1,1,94,0.7611083250527281,32.26,75.98720000000003,2.2822252424614575,506.28837847872444,241.33399999999997,4.452200000000003
2827,2831,345667-60-9,O=[N+]([O-])c2ccc(C=Cc1ccc(cc1)CC)cc2,Training,1,1,96,0.4621795244010657,43.14,77.84440000000004,2.103648778709698,583.1509276194483,253.301,4.327600000000003
2828,2832,34592-47-7,O=C(O)C1NCSC1,Training,0,0,46,0.516853152557854,49.33,31.884499999999996,2.34993673877678,100.2114326716684,133.172,-0.26649999999999996
2829,2833,34627-78-6,O=C(OC(C=C)c1ccc2OCOc2(c1))C,Training,1,0,84,0.5783182171548034,44.760000000000005,57.269000000000034,2.248142138427544,425.02697890859474,220.22399999999996,2.2055
2830,2834,3468-63-1,O=[N+]([O-])c3ccc(N=Nc1c(O)ccc2ccccc12)c(c3)[N+](=O)[O-],Training,1,1,124,0.41524910882163574,131.23000000000002,89.53960000000004,2.102755418826355,1032.208852862142,338.2790000000001,4.777200000000002
2831,2835,34798-80-6,O=C(C)C2(c1ccccc1)(CCNCC2),Training,0,0,80,0.7950256489416386,29.1,60.90470000000004,2.3807014689747916,338.8134025296912,203.28499999999994,1.8967999999999998
2832,2836,34801-16-6,O=[N+]([O-])c2ccc(c1nc(N)sc1)s2,Training,1,1,72,0.6302790130432874,82.05,56.49380000000001,2.3789367851448926,476.74321621577474,227.27,2.362
2833,2837,34834-67-8,O=C2N(C)C(c1cnccc1)CC2(O),Training,0,0,74,0.6979648622782105,53.43000000000001,50.371800000000036,2.2557833873318645,339.2350518659593,192.218,0.34569999999999995
2834,2838,34866-46-1,O=C(N)Nc1cc(ccc1(O))C(O)CNC(C)(C)C,Training,0,0,106,0.5298721770697152,107.61000000000001,74.02840000000003,2.8008085285565527,454.93693078110016,267.329,1.3043000000000002
2835,2839,349-95-1,FC(F)(F)c1ccc(cc1)CO,Training,0,0,66,0.6949375209663623,20.23,37.36680000000001,2.92530549887868,250.00063728104428,176.137,2.1977000000000007
2836,2840,35001-52-6,O=C(Nc1cc(ccc1(OCC))C(C)(C)C)C(=O)Nc2ccccc2CC,Training,0,0,144,0.7624962830474821,67.42999999999999,109.39040000000004,2.211984613614189,822.547869747465,368.47700000000003,4.522400000000004
2837,2841,35077-51-1,O=C(N(c2ccc(N=Nc1ccc(cc1)N(C(=O)C)C)cc2)C)C,Training,0,1,124,0.7957819794082461,65.34,95.22800000000004,2.0774792267921525,686.0931576121629,324.38400000000007,4.067400000000003
2838,2842,35142-05-3,O=C(O)c2cc1OCOc1c3c4cccc(OC)c4(ccc23),Training,1,1,110,0.7339061576243022,64.99000000000001,81.08830000000005,2.2386265913575927,929.3696570674591,296.278,3.4285000000000023
2839,2843,35142-06-4,O=C(OC)c2cc1OCOc1c3c4cccc(OC)c4(ccc23),Training,1,1,116,0.5353004058186904,53.99000000000001,85.46850000000005,2.194308657511215,945.1884794805236,310.30500000000006,3.5169000000000024
2840,2844,35144-55-9,O=C(O)CC(NC(=O)COc1ccc(cc1Cl)Cl)C(=O)O,Training,0,0,114,0.6939773416333188,112.93000000000002,73.77630000000002,2.561592576935106,562.6786749568821,336.12700000000007,1.4163
2841,2845,35203-91-9,O=S(=O)(N)c2cccc1cccnc12,Training,0,0,72,0.755681544695697,73.05,53.11620000000002,2.9168034783314334,572.8865776045808,208.24200000000002,0.8821999999999999
2842,2846,352-11-4,Fc1ccc(cc1)CCl,Training,0,1,48,0.531775812050135,0.0,35.95700000000001,2.8815558776461367,180.61256853719752,144.576,2.5645000000000007
2843,2847,35212-01-2,O=[N+]([O-])c2cc(N=[N+]([O-])c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c(c(c2)[N+](=O)[O-])C,Training,1,1,150,0.29410764436349107,210.99,94.35100000000003,2.7682983777244843,1111.2419181937478,406.26700000000017,3.8619400000000024
2844,2848,35212-22-7,O=C1C(=COc2cc(OC(C)C)ccc12)c3ccccc3,Training,0,0,106,0.7197537478153053,39.44,83.68400000000004,2.120978047694176,816.7362048554559,280.323,4.247200000000003
2845,2849,35231-44-8,O=C2Oc1cc(OC)ccc1C(=C2)CBr,Training,0,0,78,0.6212012953568723,39.44,61.66700000000002,2.776364299501398,545.0145981568063,269.09399999999994,2.6965000000000012
2846,2850,3524-68-3,O=C(OCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C,Training,0,1,116,0.34803978582299167,99.13000000000002,72.98680000000002,4.872529374632145,365.2249225780082,298.29100000000005,0.15270000000000006
2847,2851,35250-53-4,n1ccnc(c1)CCS,Training,0,0,48,0.6187686866471462,25.78,39.58900000000001,2.61489994009295,163.96864576129397,140.211,0.9488999999999999
2848,2852,35281-25-5,c1ccc3c(c1)c2ccccc2c5c3Cc4ccccc4C5,Training,1,1,104,0.3290623022002633,0.0,93.50800000000004,1.9440164643358544,940.7227961681523,280.37,5.488000000000004
2849,2853,35281-32-4,c4cc3ccc2cc1cccc6c1c5c2c3c(c4)cc5CC6,Training,1,0,102,0.24658534828456172,0.0,95.06000000000003,2.0953560892189693,1210.9447668189357,278.35400000000004,5.835800000000004
2850,2854,35281-34-6,c1cc5c4c6c1cc3c2c6(c(ccc2CCC3)cc4CCC5),Training,1,0,106,0.37026263007229754,0.0,94.19600000000004,1.9934625617184034,980.4430696670271,282.38599999999997,5.561400000000004
2851,2855,35282-68-9,OCc2ccccc2(N=Nc1ccc(cc1)N(C)C),Training,1,1,98,0.8474147889839746,48.190000000000005,77.30980000000005,2.1788519617319926,561.8582993732382,255.321,3.660300000000003
2852,2856,35282-72-5,N(=Nc1cccc(c1)CCl)c2ccc(cc2)N(C)C,Training,1,1,98,0.5746615701190386,27.96,80.94400000000005,2.1282836048499623,561.8582993732383,273.767,4.906800000000004
2853,2857,35300-54-0,O=C(OCc1ccc(cc1)[N+](=O)[O-])CCC,Training,1,0,86,0.4364101546772435,69.44,57.80040000000003,2.491921707800999,372.0758818636124,223.22799999999995,2.4381000000000004
2854,2858,3531-19-9,O=[N+]([O-])c1cc(c(N)c(c1)Cl)[N+](=O)[O-],Training,1,1,74,0.46048765977830153,112.30000000000001,49.173199999999994,3.4275044779343173,419.7827981926746,217.568,1.7386
2855,2859,35367-38-5,O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl,Training,0,0,108,0.8904352022299832,58.2,74.29490000000001,2.0556514127195276,669.6234048767684,310.687,3.5801000000000016
2856,2860,354-33-6,FC(F)C(F)(F)F,Training,0,0,44,0.4274299240598743,0.0,12.059000000000001,3.541196965079901,51.5907190016011,120.02000000000001,1.8137999999999999
2857,2861,3544-23-8,N(=Nc1ccc(N)c(OC)c1)c2ccccc2,Training,1,1,86,0.6416510035182101,59.97,68.02440000000001,2.2174679536859547,523.4427135502981,227.26700000000002,3.692800000000001
2858,2862,3546-41-6,c1ccc(cc1)n4c(cc(C=Cc3ccc2cc(ccc2[n+]3C)N(C)C)c4C)C,Training,1,1,146,0.4357934712440574,12.049999999999999,123.62200000000007,1.7031022208859135,1197.83601489822,382.5310000000002,5.308240000000005
2859,2863,35483-50-2,O=C1OC(CC(=O)OC)Cc2cc3cc(OC)c(c(O)c3(c(O)c12))c4c(O)c5c(O)c6C(=O)OC(CC(=O)OC)Cc6(cc5(cc4(OC))),Training,0,0,250,0.16425721819104613,204.57999999999998,165.7341999999997,1.5487278088322654,1916.487094893591,662.6000000000001,3.7888000000000046
2860,2864,35509-27-4,N#Cc1cccc2cccnc12,Training,1,1,56,0.5822615617011978,36.68,46.45800000000001,2.9062799896902134,449.3403872569793,154.17199999999997,2.1064799999999995
2861,2865,35572-78-2,O=[N+]([O-])c1cc(N)c(c(c1)[N+](=O)[O-])C,Training,1,1,74,0.4369034196011298,112.30000000000001,48.9002,3.4275044779343165,415.6410887425983,197.15,1.3936199999999999
2862,2866,3567-66-6,O=S(=O)(O)c2cc(N)c3c(O)c(N=Nc1ccccc1)c(cc3(c2))S(=O)(=O)O,Training,0,0,146,0.28053647815048033,179.70999999999998,100.27240000000002,2.358040130485686,1319.5952407027596,423.4280000000001,3.0364000000000013
2863,2867,35691-65-7,N#CCCC(C#N)(CBr)Br,Training,0,1,54,0.7357722239015582,47.58,45.91200000000001,3.8705861943917075,179.16728769260075,265.936,2.34236
2864,2868,3570-75-0,O=CNNc1nc(cs1)c2oc(cc2)[N+](=O)[O-],Training,1,1,88,0.4735072975477353,110.30000000000001,59.2928,2.177608010971642,549.2225005988987,254.22699999999998,1.3841999999999999
2865,2869,3571-31-1,O=C2c1c(O)cc(OC)cc1Cc3cc(cc(O)c23)C,Training,1,1,102,0.7128182206920384,66.76,73.74110000000003,2.248423071754256,731.742110808317,270.284,2.550020000000001
2866,2870,357204-48-9,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-],Training,1,1,146,0.4653570168789269,98.97999999999999,102.35440000000006,1.7986302282842264,1007.949496646449,392.36700000000013,3.940800000000004
2867,2871,357204-49-0,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3cccc(OC)c3,Training,1,1,142,0.6067636155497574,65.07,102.25200000000004,1.7804550591157096,927.9267418311754,377.39600000000013,4.0412000000000035
2868,2872,357204-50-3,O=C(ON(OCCCC)C(=O)c1ccc2ccccc2(c1))C,Training,1,1,116,0.6263502855649128,55.839999999999996,82.74350000000004,2.204031299205958,668.5114541381218,301.34200000000004,3.4918000000000022
2869,2873,357-57-3,O=C2N6c1cc(OC)c(OC)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67),Training,0,0,152,0.719494543160785,51.24000000000001,106.51300000000002,1.521933594875605,973.8696754699487,394.4710000000001,2.1096999999999997
2870,2874,3577-63-7,O=C(O)c1cc(ccc1(N))S(=O)(=O)O,Training,0,0,76,0.4811941424967491,117.68999999999998,47.6283,3.416533376164286,478.8535635303721,217.20199999999997,0.21370000000000006
2871,2875,3585-32-8,N(=NC)NC,Training,1,1,30,0.3491833172489043,36.75,19.839699999999997,2.622415807990217,31.87430298092722,73.099,0.20280000000000004
2872,2876,3586-69-4,O=[N+]([O-])c1ccc2cc3ccccc3(cc2(c1)),Training,1,1,82,0.35644235437100646,43.14,68.10840000000002,2.35909220752782,734.4562652641641,223.231,3.901200000000002
2873,2877,35945-34-7,N#Cc2cc(ccc2(N=Nc1ccc(cc1)N(CC)CC))[N+](=O)[O-],Training,1,1,122,0.4360029440353431,94.89,91.99040000000007,2.2192149677944903,789.6184677998755,323.3560000000001,4.728080000000004
2874,2878,3602-55-9,O=C1C=CC(=O)C(=C1)C(C)(C)C,Training,1,0,64,0.5101777780888513,34.14,46.69200000000002,3.049827077200848,287.45066529943955,164.20399999999998,1.6668999999999998
2875,2879,36050-09-6,O=C(N)c1cc([N+](=O)[O-])sc1,Training,1,1,58,0.5272060016204055,86.23,39.4913,2.9941705604131186,277.9311041402429,172.165,0.7551999999999999
2876,2880,36059-21-9,c1(c(c(c(c(c1Br)Br)Br)Br)C)C,Training,0,0,66,0.3909870185615544,0.0,66.71600000000001,3.6035674514745475,225.32264025117132,421.752,5.353440000000003
2877,2881,36097-31-1,O=C(Nc1ccccc1)N(C)CCO,Training,0,0,76,0.7577880173853148,52.57000000000001,55.17650000000003,2.488276459712176,287.4332893900388,194.23399999999992,1.1426
2878,2882,36099-26-0,O1CC1c2ccc(cc2)c3ccccc3,Training,1,1,74,0.670285153228562,12.53,60.57100000000003,1.9271463396583364,440.52473348472455,196.249,3.424900000000002
2879,2883,36133-88-7,O=C(NCc1nc(no1)c2oc(cc2)[N+](=O)[O-])C,Training,1,1,94,0.6317245327862523,124.30000000000001,56.17510000000001,2.1296482633319536,587.302241922186,252.186,0.8738999999999995
2880,2884,36164-42-8,O=C(Nc1ccc2cccnc2(c1))C,Training,1,0,70,0.741315224108568,41.99,56.04670000000002,2.4574956097268665,479.42615539699864,186.21399999999997,2.1932
2881,2885,36167-69-8,n2c1ccc(nc1c(NCCCNCCCl)c3ccc(cc23)Cl)OC,Training,1,1,132,0.3510062475254667,59.07000000000001,105.30240000000002,1.950397809088363,872.4388476883603,379.2910000000001,4.075400000000002
2882,2886,36239-01-7,O=C(OCN([N+](=O)[O-])C)C,Training,1,1,58,0.23611340867153066,72.67999999999999,31.39039999999999,3.490729660390813,146.1930175513852,148.118,-0.36949999999999994
2883,2887,3626-29-7,O=C(O)c6cc(N=Nc1ccc(cc1)c5ccc(N=Nc3ccc(N=Nc2ccc(O)c(c2)C(=O)O)c4cc(ccc34)S(=O)(=O)O)cc5)ccc6(O),Training,1,1,258,0.06674593343919066,243.58999999999995,188.30079999999978,1.2194209814042476,2571.8640387654973,716.6880000000004,9.807299999999996
2884,2888,36274-29-0,n1cc2c(nc1C)CCC2,Training,0,0,52,0.5337277302191273,25.78,38.794000000000004,2.5226248626113557,255.43454587872031,134.182,1.27372
2885,2889,362-74-3,O=C(OC2C(OC1COP(=O)(O)OC12)n4cnc3c(ncnc34)NC(=O)CCC)CCC,Training,0,0,174,0.4477364154219202,163.98999999999998,108.20900000000005,1.6778534072247129,1061.164564428972,469.3910000000003,1.6899999999999993
2886,2890,363-03-1,O=C1C=CC(=O)C(=C1)c2ccccc2,Training,0,1,68,0.6232375323128592,34.14,53.57300000000002,2.4463425669148093,438.6493505372241,184.19400000000002,1.778
2887,2891,363-49-5,O=C(Nc2ccc3c1ccc(O)cc1Cc3(c2))C,Training,1,0,90,0.685593258182944,49.33,70.65250000000003,2.0320603277172054,646.9370156452684,239.27399999999997,2.921800000000001
2888,2892,364-74-9,O=[N+]([O-])c1cc(F)ccc1(F),Training,1,1,58,0.46331559245773185,43.14,33.01240000000001,3.232208870305491,300.6337992264623,159.09099999999998,1.873
2889,2893,3648-20-2,O=C(OCCCCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCCCCC),Training,0,0,194,0.12416155836458759,52.60000000000001,141.46099999999993,2.192177577970452,585.4474294249493,474.7260000000005,9.061800000000002
2890,2894,36504-65-1,O2C3C=Cc1c4ccc6cccc5ccc(cc1C23)c4c56,Training,1,1,98,0.3209377030611985,12.53,86.79400000000005,1.9293448697935045,1057.7529486519609,268.31500000000005,5.050700000000003
2891,2895,36504-66-2,O5C6C=Cc4cc1ccc2cccc3ccc(c1c23)c4C56,Training,1,1,98,0.3209377030611985,12.53,86.79400000000004,1.9411204898846355,1057.7529486519607,268.315,5.050700000000003
2892,2896,36504-67-3,O5C6c4cc1ccc2cccc3ccc(c1c23)c4CCC56,Training,1,1,100,0.32446042310378925,12.53,86.08100000000005,1.8962427345633022,1014.476941776831,270.33099999999996,4.970100000000003
2893,2897,36504-68-4,O2C3c1c4ccc6cccc5ccc(cc1CCC23)c4c56,Training,1,1,100,0.32446042310378925,12.53,86.08100000000005,1.911866915067656,1014.476941776831,270.33099999999996,4.970100000000003
2894,2898,36508-80-2,O=C2N(C)C(c1ccc[n+]([O-])c1)CC2,Training,0,0,74,0.4832687844600109,47.25,50.147000000000034,2.2753657261659144,364.89456038916694,192.21799999999993,0.6132999999999998
2895,2899,36519-91-2,O1CC1Cc2ccc(cc2)Cl,Training,1,1,58,0.6177046422698095,12.53,44.89600000000002,2.0569493532450323,238.24457522403964,168.623,2.2813000000000008
2896,2900,366-70-1,O=C(NC(C)C)c1ccc(cc1)CNNC,Training,0,0,88,0.6513892787333422,53.160000000000004,64.94360000000003,2.59715145761901,332.62203889304567,221.304,1.0488
2897,2901,36712-34-2,O=[N+]([O-])c1ccc(cc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],Training,1,1,106,0.6275067780099787,129.42000000000002,71.84120000000001,2.544803976035857,741.1580255098045,289.20300000000003,3.0782000000000016
2898,2902,36712-35-3,O=[N+]([O-])c2ccc(c1ccccc1[N+](=O)[O-])c(c2)[N+](=O)[O-],Training,1,1,106,0.6275067780099787,129.42000000000002,71.84120000000001,2.724955968119385,758.4080255098044,289.20300000000003,3.0782000000000016
2899,2903,3671-71-4,O=C(c1ccccc1)N(O)c3ccc4c2ccccc2Cc4(c3),Training,1,1,112,0.4429330952858189,40.540000000000006,89.72200000000002,1.6700788299439981,887.1533399926374,301.3450000000001,4.293800000000003
2900,2904,3671-78-1,O=C(Nc2ccc3c1ccccc1Cc3(c2))c4ccccc4,Training,1,1,106,0.5765732171262522,29.1,89.07920000000003,1.6126210668149272,852.5910284338705,285.346,4.510100000000002
2901,2905,367-25-9,Fc1ccc(N)c(F)c1,Training,1,1,48,0.5281563260400823,26.02,30.770400000000002,3.1716780304409156,222.29788705001033,129.10900000000004,1.5470000000000002
2902,2906,3675-13-6,O=CC=CC=O,Training,1,1,32,0.34670800328788237,34.14,21.267999999999994,3.1730886052733203,63.61727061434749,84.074,-0.0596000000000001
2903,2907,36791-04-5,O=C(N)c1ncn(n1)C2OC(CO)C(O)C2(O),Training,0,1,94,0.44284203167437103,143.72000000000003,51.549300000000024,2.1949092649276896,421.8029666398912,244.20700000000002,-3.0114999999999994
2904,2908,3682-19-7,O=C1NNC(=O)c2cc(ccc12)[N+](=O)[O-],Training,1,1,76,0.5109297460194259,108.86000000000001,51.843799999999995,2.937217082742359,654.7197482526674,207.14499999999998,0.12459999999999949
2905,2909,36840-85-4,O=C(OCCCCCOC(=O)C=C)C=C,Training,0,0,84,0.34828591396576025,52.6,56.163000000000025,3.179545418264533,208.74242061785375,212.24499999999998,1.6151
2906,2910,36848-41-6,O=[N+]([O-])c2cccc1nc3c(nc12)cccc3[N+](=O)[O-],Training,0,1,98,0.4015305561084459,112.06,70.35280000000003,2.459544552531063,804.3400089999907,270.204,2.5994
2907,2911,3688-53-7,O=C(N)C(=Cc1oc(cc1)[N+](=O)[O-])c2occc2,Training,1,1,92,0.5032004884930001,112.51,61.13580000000001,2.387729946381407,609.1769101426211,248.194,1.8067
2908,2912,3688-79-7,O=C2c1ccccc1c4ccc(OC)c3cccc2c34,Training,1,1,96,0.5156167523496115,26.3,79.36850000000003,2.2330339617055226,862.4212630678671,260.292,4.059800000000002
2909,2913,3689-24-5,O(CC)P(OCC)(OP(OCC)(OCC)=S)=S,Training,1,0,104,0.5694547378804272,46.150000000000006,76.15900000000005,4.786871873258736,251.64012554421817,322.32499999999993,3.5980000000000025
2910,2914,3694-52-8,O=[N+]([O-])c1cccc(N)c1(N),Training,1,1,58,0.35337020873087255,95.17999999999999,41.9212,3.2735808215375433,297.8789117242989,153.141,0.7592000000000001
2911,2915,3695-86-1,N#CC(=Cc1occc1)C(=O)OC,Training,0,0,66,0.38839254921154426,63.230000000000004,44.314000000000014,2.9131640243275507,356.71157507857816,177.15899999999996,1.3595799999999998
2912,2916,3697-24-3,c1ccc2c(c1)ccc3c4ccccc4(cc(c23)C),Training,1,1,90,0.3593465920364741,0.0,83.69700000000005,2.3547447512611055,916.7400111490208,242.32099999999997,5.454620000000004
2913,2917,3697-30-1,c1ccc4c(c1)ccc3c4(cc2ccccc2c3CC),Training,1,0,96,0.30213405224171713,0.0,88.33800000000005,2.300527217114131,932.2283742957517,256.34799999999996,5.708600000000004
2914,2918,371-40-4,Fc1ccc(N)cc1,Training,1,1,42,0.5030676848790229,26.02,30.8124,3.0324555320336755,147.38833891467198,111.119,1.4079000000000002
2915,2919,37151-16-9,O=[N+]([O-])c1ccc(cc1)c2nc(N)c3ncn(c3(n2))C4OC(CO)C(O)C4(O),Training,1,1,146,0.33851572984010814,182.67999999999998,94.8352,1.7771745750970078,1038.0307767774661,388.3400000000001,-0.4047999999999998
2916,2920,3717-88-2,O=C(OCCN1CCCCC1)c2cccc3C(=O)C(=C(Oc23)c4ccccc4)C,Training,0,0,150,0.6030824294043329,59.75,113.23050000000002,1.6279871806745367,1065.4259886007674,391.46700000000016,4.411120000000004
2917,2921,3722-54-1,O=C1c3cc(OC)ccc3(Oc2cc(OC)cc(OC)c12),Training,1,1,108,0.6927274118934313,57.900000000000006,79.64600000000004,2.468160708295535,879.0896348662403,286.283,2.9720000000000013
2918,2922,372-47-4,Fc1cnccc1,Training,0,0,36,0.47397196118629864,12.89,24.194999999999997,3.0214653097240864,138.00750422530467,97.09199999999997,1.2207000000000001
2919,2923,372-48-5,Fc1ncccc1,Training,1,0,36,0.443381981599025,12.89,24.194999999999997,3.0214653097240864,138.00750422530467,97.09199999999998,1.2207000000000001
2920,2924,3731-39-3,N(=Nc1ccccc1C)c2ccc(cc2)N(C)C,Training,0,1,92,0.7257720205006495,27.96,76.12400000000004,2.166546894519141,541.9201015887005,239.322,4.476420000000004
2921,2925,37350-58-6,OC(COc1ccc(cc1)CCOC)CNC(C)C,Training,0,0,108,0.7135696186852984,50.72,76.66250000000005,2.2856958192566497,337.7488527229999,267.36899999999997,1.6131999999999997
2922,2926,3736-59-2,O=Cc1c(O)cc2C(=O)c3ccccc3(C(=O)c2(c1(O))),Training,0,1,98,0.6550583668206563,91.67,68.46610000000001,2.395674016069848,789.0911492837129,268.22399999999993,1.6857000000000002
2923,2927,3740-52-1,O=C(O)Cc1ccccc1[N+](=O)[O-],Training,1,1,68,0.5611140460569849,80.44,44.436200000000014,3.0435273546341013,347.7521927396972,181.14699999999996,1.2219
2924,2928,3741-15-9,O=[N+]([O-])c2ccnc1ccccc12,Training,1,1,64,0.49121081405272493,56.03,48.39740000000002,2.8309756583676706,462.6262845243794,174.159,2.143
2925,2929,37515-51-8,Oc1cc3c4ccccc4(ccc3(c2ccccc12)),Training,1,1,90,0.4382001128928585,20.23,80.62480000000005,2.3371227357502993,922.391983878487,244.29299999999998,4.8518000000000026
2926,2930,37574-47-3,O4C5c3cccc2ccc1c6ccccc6(cc(c1c23)C45),Training,1,1,98,0.3123610476679649,12.53,85.52700000000003,2.002786888436936,1077.2526737358062,268.31499999999994,5.272200000000003
2927,2931,37597-20-9,O=NN2Cc1cc(OC)c(OC)cc1CC2,Training,1,1,86,0.7308666729976836,51.13000000000001,59.455000000000034,2.3731666829156373,406.46130294683195,222.24399999999994,1.7433
2928,2932,3764-01-0,n1c(nc(cc1Cl)Cl)Cl,Training,0,1,48,0.4559778282498503,25.78,37.062000000000005,3.165670309917317,174.5749526593252,183.42499999999998,2.4368
2929,2933,3778-73-2,O=P1(OCCCN1(CCCl))(NCCCl),Training,1,1,84,0.6057206690801091,41.57,59.19120000000003,2.545008652689994,215.86647567444427,261.089,1.884
2930,2934,3778-76-5,O=C(OCC)NNc1nncc2ccccc12,Training,1,1,88,0.7875741856184144,76.14,63.318400000000025,2.15722700748329,524.3652871830817,232.24300000000002,1.7027999999999996
2931,2935,37797-31-2,O=C(OCc2ccc(N=Nc1ccc(cc1)COC(=O)C)cc2)C,Training,1,1,124,0.5877217601311469,77.32,88.00000000000004,1.9222324832481656,658.1889096401045,326.35200000000003,4.228200000000003
2932,2936,37841-91-1,O=CC2=CC1CC(C)(C)CC1C3(C)(CC23(C=O)),Training,1,0,92,0.6859877395779812,34.14,65.36300000000004,2.0696733857763654,434.202773745811,232.32299999999995,2.7730000000000015
2933,2937,37850-99-0,O=C1c3cc(O)cc(O)c3(C(=O)c2c(O)cc(O)c(C(=O)C)c12),Training,0,1,116,0.5000774402278054,132.13,76.41269999999999,2.4718847948705296,924.7564866552249,314.2490000000001,1.487
2934,2938,37853-59-1,O(c1c(cc(cc1Br)Br)Br)CCOc2c(cc(cc2Br)Br)Br,Training,0,0,118,0.3001288409765404,18.46,110.07400000000001,1.9598079736067304,583.5186592210371,687.6400000000002,7.719400000000002
2935,2939,3787-28-8,O=CC(=C(Cl)Cl)Cl,Training,1,1,40,0.42278535369608006,17.07,30.648999999999997,3.975880492905761,102.74764726768919,159.399,2.0708
2936,2940,37878-54-9,O(c1ccc(N)cc1(N))CCC,Training,1,1,66,0.6708588140072117,61.269999999999996,51.05280000000001,2.7223346968224824,260.70548992551977,166.224,1.6398000000000001
2937,2941,37962-27-9,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NN=Cc2oc(cc2)[N+](=O)[O-],Training,1,1,118,0.3683057964336513,154.02,75.4955,1.8798087768109022,801.94610637131,320.21700000000004,1.8524999999999998
2938,2942,3807-77-0,O=[N+]([O-])c2ccc1cccc3c1c2CC3,Training,1,1,74,0.5231720907872922,43.14,58.01040000000002,2.4524138622168645,575.0889820858141,199.20899999999995,2.8466000000000014
2939,2943,38083-17-9,O=C(C(Oc1ccc(cc1)Cl)n2cncc2)C(C)(C)C,Training,0,0,106,0.8622594770545061,44.120000000000005,77.80600000000004,2.2812235503978537,570.9210237184805,292.7660000000001,3.729300000000002
2940,2944,3811-49-2,O2c1ccccc1COP2(OC)=S,Training,1,1,70,0.6738325541151663,27.69,53.15300000000002,2.3475283098099338,366.1617012629048,216.19799999999998,2.466500000000001
2941,2945,3811-71-0,O=C(O)c5cc(N=Nc1ccc(cc1)c4ccc(N=Nc3cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc3(N))cc4)ccc5(O),Training,1,1,230,0.059571380289201926,238.1,170.99549999999982,1.2565802270535436,2115.1957856633885,636.6500000000001,8.414700000000003
2942,2946,38134-58-6,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=O)NCCCl,Training,1,0,148,0.2080937529192422,187.92,93.99810000000002,4.666207076405228,534.6219318386761,412.8520000000001,-1.4542999999999973
2943,2947,38178-41-5,O=[N+]([O-])c1ccc2Oc3ccccc3(Oc2(c1)),Training,1,1,84,0.4729371500284942,61.60000000000001,59.68640000000003,2.0594257166537515,609.2046658902821,229.191,3.492800000000001
2944,2948,38246-95-6,ONc1ccc(OCC)cc1,Training,1,1,60,0.6513252603122377,41.489999999999995,43.02020000000002,2.6645370666546078,207.8369723485302,153.181,1.8863999999999999
2945,2949,38252-74-3,O=NN(CCCC(=O)O)CCCC,Training,1,1,76,0.4639893807438197,69.97,49.14580000000003,3.469384206898564,161.46812888559398,188.22699999999998,1.6347
2946,2950,3836-23-5,O=C(OC3(C#C)(CCC2C4CCC1=CC(=O)CCC1C4(CCC23(C))))CCCCCC,Training,0,0,164,0.30569748115607187,43.370000000000005,118.50800000000008,1.486257650035173,758.5600928033517,410.5980000000003,6.013800000000007
2947,2951,38363-41-6,OC(COc1ccccc1C2CCCC2)CNC(C)(C)C,Training,1,0,118,0.8429853880163446,41.49,86.90850000000006,1.8766515218979223,433.08962111922796,291.435,3.472000000000002
2948,2952,384-22-5,O=[N+]([O-])c1ccccc1C(F)(F)F,Training,0,0,70,0.5053629591856786,43.14,38.09840000000001,3.2832639201778533,334.75469402545093,191.10799999999995,2.613600000000001
2949,2953,38434-77-4,N#CN(N=O)CC,Training,1,1,38,0.21866131465803984,56.46,23.787999999999993,3.4269290699338955,94.84336711741776,99.09299999999999,0.4707800000000001
2950,2954,3844-63-1,O=NN1C(=O)NCC1,Training,1,1,44,0.4763823427387224,61.77,25.899699999999996,2.53668197930634,123.69694286392863,115.092,-0.30699999999999994
2951,2955,3845-76-9,O=C(C=C)NCCCN(C)C,Training,0,0,64,0.45660804036966385,32.34,46.37770000000002,3.1420153859037336,132.05374780501026,156.229,0.24029999999999996
2952,2956,38514-71-5,O=[N+]([O-])c1oc(cc1)c2nc(N)sc2,Training,1,1,72,0.6040478431347767,95.19,50.88280000000001,2.3789367851448926,475.9883287136113,211.20199999999997,1.8935
2953,2957,38579-27-0,O=C(O)C(NC(=O)C(NC(=O)C(N)CCCCN)Cc2c[nH]c1ccccc12)CCCCN,Training,0,0,182,0.18650960697550148,189.35,127.28610000000005,2.1653107688427258,915.24360088622,460.5790000000003,0.3499000000000022
2954,2958,38612-16-7,O=C(OCc1cccc(c1)[N+](=O)[O-])c2ccccc2,Training,0,0,96,0.47937733188194737,69.44,68.65790000000003,2.0109017105952884,595.4047764486287,257.245,2.9518000000000013
2955,2959,38661-82-4,c1ccc(cc1)C(C)Cl,Training,0,0,48,0.5264690143632134,0.0,40.71000000000002,2.8482340505977515,167.1823264341432,140.61299999999997,2.9864000000000015
2956,2960,38707-70-9,O=Cc1cccc2cccnc12,Training,1,0,58,0.5927658677434062,29.96,47.13050000000001,2.8761125164446106,417.6130227553918,157.17199999999997,2.0473
2957,2961,38716-10-8,O=C1NC(=O)N(C=C1COO)C2OC(CO)C(O)C2,Training,1,0,106,0.3743914937941636,134.01000000000002,60.360100000000024,2.3256653847931017,551.5445289371697,274.22900000000004,-1.8330999999999995
2958,2962,38777-13-8,O=NN(C(=O)Oc1ccccc1(OC(C)C))C,Training,1,1,92,0.5968184197425943,68.2,61.78800000000004,2.827092902454267,406.2128337545781,238.24299999999997,2.5858000000000008
2959,2963,38861-78-8,O=C(c1ccc(cc1)CC(C)C)C,Training,0,0,70,0.6466820432310709,17.07,54.98850000000003,2.7525959660818766,282.4977157867921,176.259,3.0877000000000017
2960,2964,389104-55-6,Nc2ccc1ccccc1c2C(C)(C)C,Training,0,1,78,0.642851569303508,26.02,67.06040000000003,2.861352876956952,492.15512676449873,199.29699999999997,3.7195000000000027
2961,2965,389104-57-8,Nc3ccc2c1ccccc1Cc2c3C(C)C,Training,1,1,86,0.6207025532235401,26.02,73.18540000000003,2.272159303674541,582.0742045410099,223.31899999999996,3.9634000000000027
2962,2966,389104-59-0,Nc3ccc2c1ccccc1Cc2c3C(C)(C)C,Training,0,1,92,0.5842576202068552,26.02,77.79640000000003,2.2917117696958957,617.9925981681268,237.34599999999995,4.137500000000004
2963,2967,389104-62-5,Nc1c(cc(cc1C(C)C)c2ccccc2)C(C)C,Training,0,1,100,0.7490364821693845,26.02,84.46840000000005,2.632494952362073,524.1530082814045,253.389,5.182600000000003
2964,2968,38914-96-4,n2c1ccccc1c(NCCCNCCCl)c3ccccc23,Training,1,1,114,0.39285841083686346,36.95,95.94540000000003,1.8467289969489618,703.4964212054167,313.832,4.018400000000002
2965,2969,38914-97-5,n2c1ccccc1c(NCCCN(CC)CCCl)c3ccccc23,Training,1,1,126,0.3638280640644323,28.160000000000004,105.18970000000003,1.7934020776984407,749.1000959051044,341.88599999999997,4.750700000000004
2966,2970,38915-28-5,n2c(OC)ccc3nc1cc(ccc1c(NCCCN(CC)CCCl)c23)Cl,Training,1,1,144,0.3135441673761224,50.28000000000001,114.54670000000006,1.8993904218019493,919.2567912165412,407.34500000000014,4.807700000000004
2967,2971,38915-38-7,n2c1ccc(nc1c(NCCCNCCCl)c3ccc(cc23)Cl)OCCCC,Training,1,1,150,0.25177713993764783,59.07000000000001,119.15340000000003,1.899622385908049,919.6806624951337,421.37200000000024,5.245700000000004
2968,2972,38915-40-1,n2c(OCCCC)ccc3nc1cc(ccc1c(NCCCN(CC)CCCl)c23)Cl,Training,1,1,162,0.20952208643355652,50.28000000000001,128.39770000000004,1.8733685611206654,966.7345253727182,449.4260000000004,5.978000000000006
2969,2973,38915-58-1,n3cccc4ccc2c(nc1ccccc1c2(NCCCNCCCl))c34,Training,1,1,132,0.21819816101071826,49.84,111.24640000000005,1.7604575235962947,1047.8792689361492,364.88000000000017,4.566600000000003
2970,2974,38965-71-8,O=C(O)c2cc1OCOc1c3c4cccc(O)c4(cc(c23)[N+](=O)[O-]),Training,1,1,120,0.4215258431175457,119.13000000000002,82.85550000000003,2.358406255581387,1057.6448955218548,327.2480000000001,3.0337000000000014
2971,2975,38966-21-1,OCC4(O)(CCC23(CC4(CC3(CCC1C(C)(CO)C(O)CCC12(C))))),Training,0,0,138,0.6213998951551417,80.92,91.18120000000006,1.7439236598041687,523.7682380768056,338.4880000000001,2.0858
2972,2976,39007-51-7,OCC4OC(n2cnc1c3nccn3(cnc12))C(O)C4(O),Training,0,0,110,0.5362493741359382,117.93,69.2874,1.8373687924393738,799.2485974632756,291.26700000000005,-1.3095000000000003
2973,2977,39013-93-9,n3cccc4ccc2c(nc1ccccc1c2(NCCCN(CC)CCCl))c34,Training,1,1,144,0.1910697391765485,41.050000000000004,120.49070000000006,1.696610238872509,1095.7714700856645,392.93400000000025,5.298900000000004
2974,2978,39081-15-7,Oc2cccc3cc4c5ccccc5(c1ccccc1c4(cc23)),Training,1,1,108,0.273953292715243,20.23,98.13080000000005,2.1649704838326955,1218.4603210655941,294.35300000000007,6.0050000000000034
2975,2979,39093-14-6,O=C3C=CC(=O)c4c(OC)c(C1=CC(=O)c2c(OC)cc(cc2(C1(=O)))C)c(cc34)C,Training,0,0,150,0.7777756358858465,86.74000000000001,109.90100000000004,1.9989833298913664,1243.072960216136,402.40200000000016,3.718440000000003
2976,2980,39115-11-2,O=C2c4ccccc4(C(=O)c3c(OC1OC(CO)C(O)C(O)C1(O))ccc(O)c23),Training,1,1,152,0.3842963946125415,153.75,95.80900000000001,1.7565631968834978,983.9123205330154,402.355,-0.6537000000000006
2977,2981,39147-43-8,Oc2ccc3cc4c5ccccc5(c1ccccc1c4(cc3(c2))),Training,1,1,108,0.27395329271524294,20.23,98.13080000000004,2.135096330549932,1218.4603210655941,294.35300000000007,6.005000000000004
2978,2982,39179-91-4,c1cc(ccc1NCCCl)C,Training,1,0,60,0.6865057795849571,12.03,50.38870000000002,2.5186379432468304,205.3076473355494,169.655,2.6457200000000007
2979,2983,39208-00-9,O=Cc2ccc(N=Nc1ccc(cc1)N(C)C)cc2,Training,1,1,96,0.6107376755883087,45.03,76.77450000000005,2.10303770882543,571.3446114189803,253.30500000000004,3.980500000000003
2980,2984,3930-19-6,O=C(O)c4nc(c1nc2C(=O)C(N)=C(OC)C(=O)c2(cc1))c(N)c(c3ccc(OC)c(OC)c3(O))c4C,Training,1,0,190,0.3810449307527983,197.17999999999998,130.66489999999996,2.0058743697685943,1544.3718480886228,506.47100000000034,2.31792
2981,2985,3930-20-9,O=S(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C,Training,0,0,102,0.7241218527557276,78.43,73.00700000000003,2.645578494675584,468.6008195677134,272.37,1.0894999999999997
2982,2986,393-52-2,O=C(c1ccccc1(F))Cl,Training,1,1,52,0.5730334704659602,17.07,36.58350000000001,3.1529414466808685,259.53794892648057,158.55899999999997,2.2047
2983,2987,393-75-9,O=[N+]([O-])c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,Training,0,0,92,0.6098084004242358,86.28,49.76279999999999,3.590235446807604,467.3775533886044,270.54999999999995,3.1752000000000002
2984,2988,393-77-1,O=[N+]([O-])c1cc(cc(c1(O))[N+](=O)[O-])C(F)(F)F,Training,0,0,92,0.6409562325639425,106.51000000000002,46.4176,3.590235446807604,463.76791291416754,252.10399999999996,2.2274000000000007
2985,2989,394-68-3,Fc1cccc2cccnc12,Training,1,1,54,0.5570772518908732,12.89,41.70100000000002,2.9131611636048604,378.7244463345712,147.15199999999996,2.3739
2986,2990,394-69-4,Fc1cccc2ncccc12,Training,1,1,54,0.5570772518908732,12.89,41.70100000000002,2.9131611636048604,378.7244463345712,147.152,2.3739
2987,2991,394-70-7,Fc1ccnc2ccccc12,Training,1,1,54,0.5570772518908732,12.89,41.70100000000002,2.9131611636048604,378.7244463345712,147.152,2.373900000000001
2988,2992,39482-21-8,O=NN(C(=O)N)C[Si](C)(C)C,Training,1,1,64,0.39325799871911254,75.76,45.43040000000003,4.096074923605662,165.60069033493932,175.26399999999998,0.9259
2989,2993,39501-62-7,ONc2ccc(Oc1ccccc1)cc2,Training,1,1,76,0.7485738290252278,41.489999999999995,58.367200000000025,2.1139607477057156,411.39706969850045,201.22500000000002,3.280000000000001
2990,2994,39515-41-8,N#CC(OC(=O)C1C(C)(C)C1(C)(C))c3cccc(Oc2ccccc2)c3,Training,0,0,134,0.6900785284763721,59.31999999999999,98.45600000000005,1.7389462375181486,835.1911238086449,349.43000000000006,5.268980000000004
2991,2995,39565-00-9,O=C(c1ccc([N+](=O)[O-])s1)C,Training,1,1,58,0.38732662502736087,60.209999999999994,40.97790000000001,2.994170560413119,276.03096961035277,171.177,1.8589
2992,2996,3958-57-4,O=[N+]([O-])c1cccc(c1)CBr,Training,0,1,58,0.43258614238048154,43.14,45.72740000000002,3.0058892189147395,274.8980131294879,216.03399999999996,2.489700000000001
2993,2997,3958-60-9,O=[N+]([O-])c1ccccc1CBr,Training,0,1,58,0.43258614238048154,43.14,45.72740000000002,3.121219318886156,274.8980131294879,216.03399999999996,2.489700000000001
2994,2998,396-01-0,n1c(nc(N)c2nc(c(nc12)N)c3ccccc3)N,Training,0,1,94,0.5851791059173755,129.62,73.80120000000001,2.3078316699480337,754.8677985188037,253.269,0.8333999999999999
2995,2999,396-30-5,Fc1ccc2ncccc2(c1),Training,1,1,54,0.5570772518908732,12.89,41.701000000000015,2.8289012156206956,383.9744463345712,147.152,2.3739
2996,3000,396-31-6,Fc1cnc2ccccc2(c1),Training,0,1,54,0.5570772518908732,12.89,41.701000000000015,2.8289012156206956,383.9744463345712,147.15199999999996,2.3739
2997,3001,396-32-7,Fc1ccc2cccnc2(c1),Training,1,1,54,0.5570772518908732,12.89,41.701000000000015,2.8289012156206956,383.9744463345712,147.152,2.3739
2998,3002,39638-32-9,O(C(C)(C)Cl)C(C)(C)Cl,Training,1,1,56,0.5800367739770308,9.23,40.94900000000001,3.746417931251032,76.2114326716684,171.067,2.9528000000000016
2999,3003,39638-73-8,O=C1N=C(N)C(O)=CN1C2OC(CO)C(O)C2(O),Training,0,0,100,0.38022440876069724,151.06,57.583600000000025,2.3851510336841355,503.56660705256905,259.218,-2.8573999999999997
3000,3004,39653-72-0,N#CC1=Cc3cccc2cccc1c23,Training,1,1,64,0.6057094290216044,23.79,57.432000000000016,2.539250089663007,594.9019394546416,177.20599999999996,3.2173800000000012
3001,3005,39720-27-9,O=C(Oc1ccc(cc1)CCl)C,Training,1,0,64,0.40079169889003785,26.3,47.30800000000002,2.70914782437365,266.36195376207496,184.62199999999996,2.3507000000000007
3002,3006,39781-21-0,Oc2ccc3ccccc3(c2(N=Nc1ccc(c(c1)C)C)),Training,0,0,104,0.6101593506431456,44.95,85.70480000000003,2.06210006735007,837.741092357619,276.339,5.577640000000003
3003,3007,39834-38-3,O3C4c5ccccc5(c2c(c1ccccc1c(c2C34)C)C),Training,1,1,102,0.5091204340542735,12.53,85.42500000000005,1.9958502869782577,907.1006320004354,272.347,5.249640000000004
3004,3008,39860-12-3,n1c(N)n(c2ccc(cc12)C)C,Training,1,1,62,0.6353698472744456,43.839999999999996,49.86340000000002,2.8681725874822224,428.5114228305431,161.20799999999997,1.4639199999999999
3005,3009,3989-90-0,O=[N+]([O-])c4ccc1c(ccc2c3ccccc3(ccc12))c4,Training,1,1,100,0.2763681606922173,43.14,85.61440000000005,2.144047443820946,1021.3866090742638,273.291,5.054400000000003
3006,3010,399-10-0,O=C(C=Cc1ccccc1)c2ccc(F)cc2,Training,0,0,84,0.5754672044495959,17.07,66.20650000000002,2.1188587129055887,526.6080948683215,226.25,3.7218000000000018
3007,3011,39932-99-5,O=C3NC4(C)(CCC2C(CCC1CC(O)CCC12(C))C4(CC3)),Training,0,0,124,0.7214974790712786,49.33,86.17450000000005,1.609415209482588,478.05564175897297,305.46200000000005,3.2586000000000013
3008,3012,39965-42-9,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)(C)C,Training,1,1,92,0.4961392826766953,85.38,62.29210000000003,2.64132836397299,454.28164211366555,238.24299999999997,2.1156999999999995
3009,3013,4003-94-5,O=[N+]([O-])c2ccc(C=Cc1ccccc1)cc2,Training,1,1,84,0.4530954127515681,43.14,68.46640000000004,2.141749011360421,529.9084848936428,225.247,3.765200000000002
3010,3014,40180-04-9,O=C(O)COc2ccc(C(=O)c1cccs1)c(c2Cl)Cl,Training,0,0,104,0.8477638711526185,63.6,77.34430000000003,2.3107392497907453,652.6408093122961,331.17599999999993,3.7493000000000016
3011,3015,40297-54-9,O=[N+]([O-])c1ccc(cc1)CNc4ncnc2c4(ncn2C3OC(CO)C(O)C3(O)),Training,1,1,152,0.3240171507771855,168.69,98.75550000000001,1.5539762567206115,1024.930177550745,402.3670000000001,-0.041900000000000326
3012,3016,40321-98-0,O=C(O)c1ccccc1(C(=O)OCC(CC)CCC(=O)C),Training,0,0,114,0.7449747417821954,80.66999999999999,77.37980000000003,2.6448891983174247,521.1535503309102,292.33099999999996,2.937000000000001
3013,3017,40321-99-1,O=C(O)c1ccccc1(C(=O)OCC(CC)CCC(O)C),Training,0,0,116,0.720163254037412,83.83,78.37960000000004,2.6254170180123126,481.3106093186474,294.3469999999999,2.7288000000000014
3014,3018,40568-90-9,c1ccc2c(c1)cc3ccc4ccc(c5ccc2c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000005,2.2149901622360453,1132.5000637406122,266.34299999999996,6.045620000000004
3015,3019,40580-89-0,O=NN1CCCCCCCCCCCC1,Training,1,1,88,0.6177251057840955,32.67,63.53800000000005,2.202270189577049,147.70110897739715,212.33699999999993,3.884400000000003
3016,3020,4067-16-7,NCCNCCNCCNCCNCCN,Training,1,1,98,0.19278677688126125,100.16,69.58760000000002,2.828262412638549,107.87688186441234,232.37599999999998,-2.7377999999999965
3017,3021,406-90-6,FC(F)(F)COC=C,Training,1,0,48,0.5115206773772702,9.23,22.203999999999994,3.239280745266341,75.84283310353014,126.077,1.7087999999999999
3018,3022,4074-88-8,O=C(OCCOCCOC(=O)C=C)C=C,Training,0,0,84,0.33352608204515666,61.830000000000005,53.13100000000002,3.179545418264533,209.96724699955357,214.21699999999998,0.46140000000000003
3019,3023,4075-79-0,O=C(Nc1ccc(cc1)c2ccccc2)C,Training,1,1,80,0.8107896420472547,29.1,66.18170000000003,2.2286771259481672,473.84834508395556,211.26399999999998,3.312000000000001
3020,3024,4080-31-3,C(=CCl)C[N+]23(CN1CN(CN(C1)C2)C3),Training,1,1,78,0.6118376030598358,9.72,54.83940000000003,1.8009625314016358,230.2533564975087,215.70799999999997,0.24750000000000005
3021,3025,40809-41-4,O=C(O)c1ccccc1(C(=O)OCC(CC)CCCC(=O)O),Training,0,0,120,0.6802171046843025,100.89999999999999,78.95160000000004,2.5725838033408888,537.1924980458598,308.33,2.822700000000001
3022,3026,4081-23-6,O=P3(Oc1ccccc1)(Oc2ccccc2CO3),Training,1,0,92,0.7723513300471464,44.760000000000005,66.53550000000003,1.840599454716951,596.9500562921345,262.20099999999996,3.782700000000002
3023,3027,40911-07-7,O=NN(CCCC)CCC(O)C,Training,1,1,72,0.4702364275801728,52.900000000000006,48.573800000000034,3.4564732752002434,117.6254878262668,174.244,1.5408
3024,3028,4097-53-4,O=[N+]([O-])c1cc(cc(c1(O))[N+](=O)[O-])c2ccccc2,Training,1,0,96,0.6739654421543468,106.51000000000002,66.85160000000002,2.701779007958392,619.4193606605909,260.205,2.8756000000000013
3025,3029,41037-13-2,O=[N+]([O-])c2cc1ccccc1c(c2)C,Training,1,1,70,0.5082749800477625,43.14,55.33940000000002,2.7846388446711865,505.61373284730047,187.19799999999998,3.056420000000001
3026,3030,41044-12-6,O=C1Oc4cc(ccc4(C=C1c3nc2ccccc2n3C))N(CC)CC,Training,0,0,132,0.5194357369616716,51.27,105.75300000000006,1.8838553846761381,1153.0583636570266,347.4180000000001,4.192900000000003
3027,3031,4106-66-5,o2c1ccccc1c3ccc(N)cc23,Training,1,1,68,0.5435062048857787,39.16,58.13240000000002,2.566841134269145,609.8208026305191,183.20999999999998,3.1682000000000015
3028,3032,41069-00-5,O=C(c1ccc(cc1)[N+](=O)[O-])C3OC3(c2ccccc2),Training,1,1,100,0.3700172548600079,72.74,71.48290000000003,1.7321537992578662,651.3335479985868,269.256,2.917600000000001
3029,3033,41093-60-1,O=C(O)C6(C)(CCCC3(C)(C6(CCC45(CC(=C)C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))(CCC34)C5)))),Training,0,0,256,0.13360437536739223,215.82999999999998,154.1723999999999,1.2633802319950873,1150.0998412766792,642.7390000000001,-0.19659999999999744
3030,3034,41122-70-7,N#Cc1ccc(cc1)c2ccc(cc2)CCCCCC,Training,0,1,102,0.6445218815378148,23.79,84.43900000000005,1.9813080155731377,558.2103992378355,263.3839999999999,5.348080000000003
3031,3035,41267-76-9,O=C4Oc1c(cc3c2c1CCCN2CCC3)C(=C4)C,Training,1,0,98,0.6786752537711285,33.45,76.07600000000004,2.14843218216759,727.5868447946721,255.3169999999999,2.8002200000000013
3032,3036,4130-42-1,Oc1c(cc(cc1C(C)(C)C)CC)C(C)(C)C,Training,0,0,96,0.7555008014361783,20.23,74.88480000000006,3.532746224395205,367.5089597076869,234.38299999999995,4.549600000000004
3033,3037,41340-19-6,O=C(O)CC2(OCCc1c3cccc(c3([nH]c12))C)CC,Training,0,0,106,0.9027520317032155,62.32,76.91350000000003,2.2419032847848714,673.656976043899,273.33200000000005,3.1290200000000015
3034,3038,41340-25-4,O=C(O)CC2(OCCc1c3cccc(c3([nH]c12))CC)CC,Training,0,0,112,0.9057842881790303,62.32,81.55450000000003,2.2365005465300696,688.6452033715749,287.35900000000004,3.383000000000002
3035,3039,41340-36-7,OCCc2c[nH]c1c2(cccc1CC),Training,0,0,74,0.7630091684568289,36.019999999999996,58.46650000000003,2.5728492707436605,430.8143917393495,189.25799999999998,2.2651000000000003
3036,3040,41372-08-1,O=C(O)C(N)(C)Cc1ccc(O)c(O)c1,Training,0,1,82,0.5430485662212738,103.78,53.70380000000002,2.905062365401662,387.0088201517134,211.217,0.44229999999999997
3037,3041,41533-75-9,O=[N+]([O-])c2cccc1c(nsc12)Cl,Training,1,1,66,0.5418468066415272,56.03,51.28440000000001,2.8426417320978445,482.29731987688285,214.63299999999998,2.8579000000000008
3038,3042,4164-28-7,O=[N+]([O-])N(C)C,Training,1,1,36,0.32891720919294704,46.38,20.681399999999996,3.2575861612334887,60.568425030288566,90.082,-0.2603000000000001
3039,3043,4170-30-3,O=CC=CC,Training,1,1,28,0.32859625570390477,17.07,20.877999999999993,2.924418198172918,45.60964047443681,70.09100000000001,0.7614
3040,3044,4176-53-8,Nc3cccc2c3(ccc1ccccc12),Training,1,1,72,0.42835853156085796,26.02,65.86640000000003,2.604862793652033,640.957112138695,193.249,3.5752000000000015
3041,3045,41830-80-2,N=C2C=C1Oc4cc(N)ccc4(N=C1c3ccccc23),Training,1,1,96,0.28985384155839844,75.9,78.40410000000003,2.252352199223143,987.7199343023485,261.28400000000005,3.147470000000001
3042,3046,41840-28-2,O=C(OC(C)(C)C)Sc1nc(cc(n1)C)C,Training,0,0,88,0.4286273099349934,52.08,63.59700000000003,2.6985289284088463,379.21130294683195,240.32799999999997,3.1206400000000016
3043,3047,4189-44-0,O=S(=O)=C(N)N,Training,1,0,36,0.3469371810393848,86.17999999999999,22.301600000000008,4.577015932104095,142.38689879982147,108.12200000000001,-2.1296999999999997
3044,3048,41934-47-8,O=C2Oc1cc(ccc1C(=C2)C(F)(F)F)N(CC)CC,Training,0,0,108,0.8069342762025506,33.45,71.04700000000003,2.6816981388804457,672.1538432415462,285.265,3.658000000000002
3045,3049,4196-87-6,O=C(OCC(C)(COC(=O)c1ccccc1)COC(=O)c2ccccc2)c3ccccc3,Training,0,0,164,0.3642436595819625,78.9,118.28050000000002,1.659158369807619,896.9837198543373,432.47200000000015,4.563700000000004
3046,3050,42011-48-3,O=C(Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-])C(F)(F)F,Training,1,1,106,0.6941317680961265,98.27000000000001,61.15509999999999,2.160895353103964,663.4420486944024,307.20899999999995,2.8121
3047,3051,420-12-2,C1CS1,Training,1,0,18,0.3713348592881099,0.0,17.325,2.25,7.509775004326937,60.120999999999995,0.7332000000000001
3048,3052,42017-89-0,O=C(O)C(Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl)(C)C,Training,0,0,114,0.8513366731464941,63.6,83.66930000000005,2.1649159842212513,687.6038065906843,318.7560000000001,3.8130000000000024
3049,3053,42028-27-3,O=C3c2cc(c1c4ccccc4(ccc1c2CC3))CC,Training,1,1,98,0.5802939290928683,17.07,83.48350000000005,2.243741937584163,858.394048751053,260.33599999999996,4.684300000000003
3050,3054,420-46-2,FC(F)(F)C,Training,0,0,32,0.4175407165966272,0.0,11.729000000000001,3.0237157840738176,20.36452797660028,84.04,1.5685999999999998
3051,3055,421-20-5,O=S(=O)(F)OC,Training,1,1,38,0.44496415473167406,43.370000000000005,17.0368,3.8506216389836694,112.75488750216347,114.097,-0.15289999999999992
3052,3056,4213-45-0,n2c1ccc(OC)cc1c(NC(C)CCCN(CCCl)CCCl)c3ccc(cc23)Cl,Training,1,1,162,0.26048904432253056,37.39,131.00969999999998,1.8331745309945562,976.7176826826178,468.8560000000002,6.410200000000005
3053,3057,42135-22-8,O=C2c1ccccc1c3cc(ccc23)[N+](=O)[O-],Training,1,1,82,0.47223352411865877,60.209999999999994,61.96490000000001,2.3060677186103664,661.4641928515115,225.20299999999997,2.8062000000000014
3054,3058,42200-33-9,OC(COc1cccc2c1CC(O)C(O)C2)CNC(C)(C)C,Training,0,0,124,0.6414681234920219,81.95,85.12110000000004,1.9518277980661054,497.9225718548434,309.40600000000006,0.6347999999999996
3055,3059,422-56-0,FC(F)(F)C(F)(F)C(Cl)Cl,Training,0,0,62,0.45341180918742213,0.0,26.496,4.403817966606918,116.55169583620197,202.93700000000004,2.9877000000000002
3056,3060,42286-46-4,O=C2C(=O)c5cc1ccccc1c4ccc3cccc2c3c45,Training,1,0,102,0.24514826603620993,34.14,91.37800000000004,2.3217881354363925,1301.5622574536483,282.29800000000006,3.8954000000000013
3057,3061,42308-20-3,O=C(Nc1ccccc1)C(C)Br,Training,1,0,64,0.773439841508318,29.1,53.460700000000024,2.589782979601781,258.4908622767174,228.08899999999997,2.4085
3058,3062,423-39-2,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I,Training,0,1,86,0.40495647570481286,0.0,34.916,5.300082077607573,185.83229392178728,345.92999999999995,3.8470999999999997
3059,3063,42373-04-6,N(=Nc1[n+](ccs1)C)c4c2ccccc2n(c4(c3ccccc3))C,Training,1,1,118,0.3670622961386604,33.53,98.02600000000001,1.9593748735372685,1028.1503254583783,333.44,5.146700000000004
3060,3064,4238-71-5,n1ccn(c1)Cc2ccccc2,Training,1,1,60,0.6526244921045413,17.82,47.77100000000003,2.1511454669091554,324.00395194326194,158.204,1.9313999999999998
3061,3065,42397-64-8,O=[N+]([O-])c3ccc1ccc4c2c(ccc3(c12))ccc4[N+](=O)[O-],Training,1,1,106,0.31104141056791274,86.28,83.45480000000006,2.3268178641099087,1000.0603402813747,292.25,4.400400000000003
3062,3066,42397-65-9,O=[N+]([O-])c4ccc1ccc2ccc(c3ccc4(c1c23))[N+](=O)[O-],Training,1,1,106,0.31104141056791274,86.28,83.45480000000005,2.3289970629707004,1000.8103402813746,292.25,4.400400000000002
3063,3067,42464-80-2,O=C(Nc2cccc1ncccc12)C,Training,0,1,70,0.741315224108568,41.99,56.04670000000003,2.58753091711869,474.1761553969986,186.214,2.1932
3064,3068,42471-28-3,O=NN(C(=O)NCc1cnc(nc1(N))C)CCCl,Training,1,1,98,0.4674057392137994,113.57,66.63810000000001,2.5859259492175055,441.0660789259025,272.6959999999999,0.79902
3065,3069,42509-80-8,n1c(nn(c1Cl)C(C)C)OP(OCC)(OCC)=S,Training,1,0,104,0.7205332551239114,58.400000000000006,73.58200000000004,2.8750624593190346,430.6923928886501,313.747,3.1887000000000016
3066,3070,4251-89-2,n3c1ccccc1c(NCCCN(CC)CCCl)c4ccc2ccccc2c34,Training,1,1,144,0.17515620549492486,28.160000000000004,122.69570000000003,1.696610238872509,1093.0194075555046,391.946,5.903900000000005
3067,3071,42522-72-5,O=S5(=O)(OC2(c3cc(c(O)c(c3(Oc1c2(cc(c(O)c1Br)Br)))Br)Br)c4ccccc45),Training,1,0,154,0.27191651021658925,93.06000000000002,121.68239999999996,2.0206220615298705,1323.0025047370834,683.9499999999999,6.264300000000003
3068,3072,42576-02-3,O=C(OC)c2cc(Oc1ccc(cc1Cl)Cl)ccc2[N+](=O)[O-],Training,1,1,114,0.46494316098711624,78.67,80.97190000000005,2.3990201584291246,748.008210141674,342.13400000000007,4.480500000000002
3069,3073,42579-28-2,O=NN1C(=O)NC(=O)C1,Training,1,1,48,0.372225193241249,78.84,26.0397,2.6804971445437227,177.1417863019849,129.075,-0.7804
3070,3074,42583-46-0,O=C5Oc3c(c(OC)cc2OC4OC1OC1C4(c23))C6=C5C(=O)CC6,Training,1,1,122,0.5786735826746706,87.5,78.59050000000003,1.7401157871167452,1004.3917482730516,328.2760000000001,1.4877
3071,3075,4261-14-7,n3cnc1c(ncn1Cc2ccccc2)c3N,Training,1,1,84,0.7163691478973193,69.62,65.27940000000002,2.045660609742777,644.3096877170763,225.25500000000002,1.4567999999999999
3072,3076,4261-16-9,[O-][n+]3cnc1c(ncn1Cc2ccccc2)c3(N),Training,1,1,90,0.5283194589833697,83.67,66.44440000000002,2.062975315958964,692.259193818939,241.254,0.6952000000000003
3073,3077,42713-66-6,O=NN(C(=O)N)CCCC(N)C(=O)O,Training,1,1,80,0.38509785648266925,139.07999999999998,46.92960000000001,3.7699302877696113,231.87139393909507,204.186,-0.7593999999999996
3074,3078,4273-73-8,O=C(OC)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,Training,0,0,178,0.20103538914342686,26.3,143.93599999999986,2.646571223401024,950.8822785288182,446.67500000000035,8.696000000000003
3075,3079,427-51-0,O=C(OC4(C(=O)C)(CCC3C5C=C(C2=CC(=O)C1CC1C2(C)C5(CCC34(C)))Cl))C,Training,0,0,156,0.6166116116190477,60.440000000000005,108.95300000000003,1.596782817215482,902.5567344378746,416.9450000000002,4.607600000000004
3076,3080,42794-87-6,Fc1cc(cc(F)c1(N))c2cc(F)c(N)c(F)c2,Training,1,1,94,0.608181900172894,52.04,60.53479999999999,2.625182066053657,523.9598548726741,256.20199999999994,3.0744000000000007
3077,3081,4291-30-9,O=[N+]([O-])c2cccc(c1ccccc1)c2(O),Training,0,1,80,0.6182866860352763,63.370000000000005,60.19720000000003,2.591180358996231,523.0420115762225,215.208,2.967400000000001
3078,3082,42924-53-8,O=C(C)CCc1ccc2cc(OC)ccc2(c1),Training,0,1,88,0.8015823313615688,26.3,69.50200000000004,2.279493578280862,543.6131589013072,228.291,3.370000000000002
3079,3083,42978-43-8,O=C(OCc4c5ccccc5(c1ccc2cccc3ccc4(c1c23)))C,Training,1,1,120,0.23292173993691254,26.3,103.12200000000006,2.0292411559537986,1251.4797241454378,324.3790000000001,5.800300000000004
3080,3084,4298-16-2,c1ccc(cc1)CC(NC)C,Training,0,0,60,0.6911085509284691,12.03,48.66770000000003,2.5081200778191075,193.28756760359943,149.23699999999997,1.837
3081,3085,43000-65-3,O=C(OC4CCC2(C)(C(CCC1C3CCC(=O)NC3(C)(CCC12))C4))Cc5ccc(cc5)N(CCCl)CCCl,Training,1,1,210,0.29651928247774345,58.64000000000001,153.84669999999974,1.1596132806631574,997.3436561317753,563.6100000000001,6.336200000000007
3082,3086,43047-59-2,OCc4ccc1nn(c3c1c4(c2ccc(cc2S3)Cl))CCN(CC)CC,Training,1,1,136,0.5222579773122772,41.290000000000006,108.01280000000004,1.8652984065360896,965.3349648366242,387.9360000000002,4.655400000000004
3083,3087,4309-66-4,Nc1ccc(cc1)C=Cc2ccccc2,Training,1,1,74,0.5762036408220491,26.02,66.22440000000002,2.1529892819390977,440.52473348472455,195.26500000000001,3.4392000000000023
3084,3088,431-03-8,O=C(C(=O)C)C,Training,1,1,34,0.42594168943823185,34.14,21.36199999999999,3.567703455043203,71.5488750216347,86.09,0.16439999999999988
3085,3089,431-63-0,FC(F)C(F)C(F)(F)F,Training,0,0,56,0.50471363803362,0.0,16.955000000000002,3.877604668586773,82.79398751947123,152.03699999999998,2.1519000000000004
3086,3090,431-89-0,FC(C(F)(F)F)C(F)(F)F,Training,0,0,62,0.4895108834234751,0.0,17.006000000000004,4.231132186198015,93.00007685190862,170.027,2.4490999999999996
3087,3091,43192-03-6,O=[N+]([O-])c1cc(ccc1C)NO,Training,0,0,64,0.520189276712738,75.4,43.24260000000001,3.1672657777487148,311.5198400095355,168.152,1.7043199999999996
3088,3092,43192-07-0,ONc1ccc(c(c1)C)C,Training,1,1,54,0.5808157166070327,32.26,41.32520000000002,3.0436180591142796,232.69924244622516,137.182,2.10454
3089,3093,43218-55-9,n4c2ccc(c3c1ccc(cc1Sc(c23)n4CCN(CC)CC)Cl)C,Training,1,1,130,0.46369417382531747,21.060000000000002,106.82700000000004,1.8459051233130097,943.7545287686361,371.93700000000007,5.4715200000000035
3090,3094,4332-51-8,c1ccc(cc1)CSCCCl,Training,1,1,60,0.5144284128753411,0.0,53.324000000000034,2.2758012873675098,186.01403827281285,186.70699999999997,3.1586000000000016
3091,3095,4337-51-3,O=C1NSc2cc(ccc12)[N+](=O)[O-],Training,1,0,66,0.5542110582166178,76.0,49.100100000000005,2.768962676931779,527.7623309261757,196.18699999999998,1.4978
3092,3096,4337-65-9,O=C(O)CCCCC(=O)OCC(CC)CCCC,Training,0,0,106,0.45552127387392477,63.599999999999994,70.36880000000005,3.5766791574835874,237.94849060589135,258.35799999999995,3.3910000000000027
3093,3097,434-13-9,O=C(O)CCC(C)C2CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C)),Training,0,0,154,0.6802315567711567,57.53,107.25760000000008,1.50972179567481,573.9735940164147,376.58100000000024,5.5071000000000065
3094,3098,4359-61-9,O=C(N(N)C(=O)C)C,Training,0,1,46,0.25724450630228424,63.4,27.388399999999997,3.827495625290436,107.20671786825557,116.11999999999998,-0.7449000000000003
3095,3099,437-50-3,O=C1c3cc(O)ccc3(Oc2cc(OC)cc(O)c12),Training,1,1,96,0.6548367258269042,79.9,69.87160000000002,2.535625283895241,847.6893313378117,258.229,2.366000000000001
3096,3100,439-14-5,O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)C,Training,0,0,100,0.79164533623487,32.67,81.81000000000003,2.2299634444150054,694.8779897536323,284.74600000000004,3.153800000000002
3097,3101,4394-00-7,O=C(O)c2cccnc2(Nc1cccc(c1)C(F)(F)F),Training,0,0,104,0.9034245288795607,62.22,65.923,2.337930511639871,641.5085495074974,282.221,3.542200000000001
3098,3102,4399-80-8,O=C(N)C1CC(N(O)C1(C)(C))(C)C,Training,0,0,76,0.6344061582506864,66.56,49.08490000000003,3.0015785287283747,235.76920081158966,186.255,0.7399999999999995
3099,3103,4403-61-6,N#CC(=CC)C,Training,0,0,32,0.4049795053107467,23.79,25.04399999999999,3.613740815318512,94.99629734317608,81.118,1.47618
3100,3104,4406-41-1,O=C(Nc1ccccc1)C(C)C,Training,0,0,64,0.7116050593142094,29.1,49.90970000000003,2.589782979601781,253.80090634082455,163.21999999999997,2.2811000000000003
3101,3105,4424-06-0,O=C3c5ccc7c8nc1ccccc1n8(C(=O)c6ccc(c4nc2ccccc2n34)c5c67),Training,1,1,148,0.34752660790291495,68.74000000000001,126.38400000000001,1.7349842701213205,2032.2833062293016,412.4080000000002,4.344000000000002
3102,3106,4426-50-0,O=S1(=O)(OCCC(O1)C),Training,1,1,54,0.4920830233402517,52.60000000000001,30.035799999999988,2.6222990041629255,182.7443162330219,152.171,0.056600000000000095
3103,3107,4430-25-5,O=S4(=O)(OC(c1cc(c(O)c(c1)Br)Br)(c2cc(c(O)c(c2)Br)Br)c3c(c(c(c(c34)Br)Br)Br)Br),Training,0,0,174,0.15221500097438162,83.83000000000001,152.40839999999997,2.286401805436424,1368.225547742856,985.5509999999999,9.2086
3104,3108,443-48-1,O=[N+]([O-])c1cnc(n1CCO)C,Training,1,1,66,0.5158680082581498,81.19,40.70420000000001,3.032858934158134,294.2284590462867,171.156,0.09201999999999994
3105,3109,4435-53-4,O=C(OCCC(OC)C)C,Training,0,0,60,0.5543459625799845,35.53,37.721,3.110465475982731,101.02434166397533,146.18599999999998,0.9744999999999999
3106,3110,4436-24-2,O1CC1Cc2ccccc2,Training,1,1,52,0.559885986678111,12.53,39.88600000000002,2.0335562235346227,201.22806798157623,134.17799999999997,1.6279000000000001
3107,3111,4437-51-8,O=C(C(=O)CC)CC,Training,1,0,46,0.511617667997256,34.14,30.595999999999986,3.6432249455719163,91.09616281328597,114.144,0.9445999999999999
3108,3112,4444-68-2,N(CC)(CC)CCCC,Training,0,0,56,0.5493790740981016,3.24,42.69600000000001,3.0922461946023914,48.52932501298081,129.24699999999999,2.1283000000000003
3109,3113,4450-68-4,O=[N+]([O-])c1ccc(cc1)COS(=O)(=O)c2ccc(cc2)C,Training,1,0,110,0.48137050025560546,86.50999999999999,76.25020000000004,2.0753111080001228,735.9387641159275,307.327,2.808720000000001
3110,3114,4457-41-4,O=C(OCc1ccc(cc1)[N+](=O)[O-])c2ccccc2,Training,1,0,96,0.47937733188194737,69.44,68.65790000000003,1.9547885837420842,578.1547764486286,257.245,2.9518000000000013
3111,3115,4460-86-0,O=Cc1cc(OC)c(OC)cc1(OC),Training,0,0,76,0.6847821797370717,44.760000000000005,51.48550000000003,3.2714516432182212,333.13903760611623,196.20199999999997,1.5249
3112,3116,4463-22-3,O=C(N(O)c1ccc(cc1)c2ccccc2)C,Training,1,1,86,0.6322637154927853,40.540000000000006,66.82450000000003,2.277298668830885,505.5052359816527,227.263,3.0957000000000017
3113,3117,4465-94-5,O=P(O)(NCCCO)N(CCCl)CCCl,Training,1,1,92,0.3311998150755056,72.8,62.54380000000003,4.150322021331778,202.67431873426904,279.104,0.8383999999999996
3114,3118,448-19-1,O=[N+]([O-])c1ccc(F)cc1(OC),Training,1,1,64,0.5026436443103625,52.370000000000005,39.60640000000002,3.198104409424467,313.5198400095355,171.12699999999998,1.7425
3115,3119,448-97-5,Fc1cc(ccc1(N))c2ccc(N)c(F)c2,Training,1,1,82,0.7258539974925264,52.04,60.6188,2.5020803743746223,489.037124074059,220.22199999999998,2.7962
3116,3120,4494-26-2,O=CC1=CN(C(=O)NC1(=O))C2OC(CO)C(O)C2,Training,0,0,98,0.5370820148323341,121.62000000000002,58.32980000000002,2.3786007075168314,562.2217115079821,256.214,-2.0101999999999993
3117,3121,4513-36-4,O=C(OCC(C)(C)C)C=C,Training,0,0,58,0.43352176577832746,26.3,40.611000000000004,3.5507487210973183,130.68324254705823,142.19799999999998,1.7617
3118,3122,4514-19-6,c1ccc5c(c1)cc3ccc2cccc4c2c3c5(cc4C),Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.245944113672931,1132.5000637406122,266.34299999999996,6.045620000000004
3119,3123,452-86-8,Oc1ccc(cc1(O))C,Training,0,0,48,0.5131220403965512,40.46,34.5086,3.1716780304409156,218.15617759993404,124.13899999999998,1.4062199999999998
3120,3124,4531-49-1,O=C(Nc1ccccc1(OC))C(N=Nc2ccc(cc2Cl)c4ccc(N=NC(C(=O)Nc3ccccc3(OC))C(=O)C)c(c4)Cl)C(=O)C,Training,0,1,246,0.10673659782556452,160.24,183.11539999999962,1.4753095483378753,1777.9562165486243,689.5559999999999,8.037600000000008
3121,3125,4533-39-5,O=[N+]([O-])c3cccc2nc1ccccc1c(NCCCN(C)C)c23,Training,1,1,124,0.3241605091955102,71.3,97.56410000000005,2.1413299744719705,892.7057219601597,324.38400000000007,3.6598000000000015
3122,3126,4539-51-9,Nc1ccc3c(c1)[nH]c2ccccc23,Training,1,1,68,0.5155596465854098,41.81,60.217100000000016,2.5668411342691435,607.8208026305191,182.22600000000003,2.9033000000000007
3123,3127,4543-63-9,O=C(ONC(=O)NC)NC,Training,1,1,58,0.39175524837833686,79.46,33.1321,3.3529215164640975,119.70950594454669,147.134,-0.8136000000000001
3124,3128,4553-62-2,N#CCCC(C#N)C,Training,1,0,42,0.5370803037436823,47.58,29.623999999999988,3.179522116779088,126.44441158953074,108.14399999999999,1.44986
3125,3129,4559-64-2,n1c3ccc(cc3(nc2cc(N)c(N)cc12))Cl,Training,1,1,84,0.47067852915512515,77.82,70.8788,2.4335026727125406,739.2299091599898,244.68499999999997,2.6007999999999996
3126,3130,4560-58-1,O=C(O)CCC(C)C2CCC3C4CCC1CC(O)CCC1(C)C4(CC(=O)C23(C)),Training,0,0,158,0.730367663157964,74.6,107.64760000000008,1.5721205499548385,644.5164062880178,390.56400000000025,4.686100000000005
3127,3131,456-27-9,N#[N+]c1ccc(cc1)[N+](=O)[O-],Training,1,1,54,0.3491859347930788,71.28999999999999,37.84040000000001,3.031638968107444,311.5944349447032,150.117,2.07938
3128,3132,4568-36-9,O=S(=O)(c1cc(cc(c1(O))Cl)Cl)c2cc(cc(c2(O))Cl)Cl,Training,0,0,112,0.7923190907869466,74.60000000000001,81.7054,2.806855653489243,770.1364502484346,388.05500000000006,4.544200000000002
3129,3133,4569-77-1,Oc1cc2nc3ccccc3(nc2(cc1(N))),Training,1,1,78,0.33897850990161615,72.03,63.12120000000002,2.4649885270272582,634.224009065861,211.224,2.0707999999999998
3130,3134,458-37-7,O=C(C=Cc1ccc(O)c(OC)c1)CC(=O)C=Cc2ccc(O)c(OC)c2,Training,0,0,140,0.5481228320623274,93.06,102.01660000000003,1.9588614829982385,822.0399999194264,368.3850000000001,3.369900000000002
3131,3135,4584-49-0,N(C)(C)CC(C)Cl,Training,1,1,44,0.4962153090590523,3.24,33.86899999999999,2.9532231745612925,37.34481288877287,121.61099999999999,1.1752999999999998
3132,3136,4584-57-0,O=[N+]([O-])c2ccc(C=Cc1ccc(cc1)N(C)C)cc2,Training,1,1,102,0.4806912511634895,46.38,82.79340000000005,2.101143338540724,613.930061455509,268.316,3.8312000000000026
3133,3137,459-56-3,Fc1ccc(cc1)CO,Training,0,0,48,0.6012315999549896,20.23,32.322799999999994,2.8815558776461367,180.61256853719752,126.12999999999998,1.3179999999999996
3134,3138,4606-98-8,O=S(=O)(OCc1ccc(cc1)C)c2ccc(cc2)C,Training,0,0,100,0.8053361943604477,43.370000000000005,74.33280000000003,2.0925877739362795,640.7949717285212,276.357,3.208940000000002
3135,3139,4612-63-9,c1ccc3c(c1)c2cc(c(cc2C3)C)C,Training,0,0,74,0.5092659780352894,0.0,64.15800000000003,2.288412090346857,535.7297284527629,194.27699999999996,3.874640000000002
3136,3140,461-58-5,N#CNC(=N)N,Training,1,0,32,0.15138549466014725,85.69,20.662800000000004,3.1275799516775433,88.21143267166839,84.08200000000001,-1.0494500000000002
3137,3141,461-72-3,O=C1NC(=O)CN1,Training,0,1,38,0.3765245568391013,58.2,21.541400000000003,2.553705027206586,106.10331482049533,100.077,-1.1742000000000001
3138,3142,462-60-2,O=C(N)NCC(=O)O,Training,0,1,46,0.4221391792183634,92.42,25.2219,3.1818458670936187,97.09616281328597,118.09199999999998,-1.2607
3139,3143,462-95-3,O(COCC)CC,Training,0,1,44,0.39130553466661755,18.46,28.118999999999986,2.4474728878763434,25.26112492884004,104.149,1.0169000000000001
3140,3144,4629-58-7,O=[N+]([O-])c2ccc(C=Cc1ccc(N)cc1)cc2,Training,1,1,90,0.386868487873679,69.16,72.87880000000003,2.1329911792252636,571.7479162169986,240.262,3.3474000000000004
3141,3145,463-04-7,O=NOCCCCC,Training,1,1,48,0.31301049986876467,38.66,31.271999999999984,2.6162930904179853,56.39035952556319,117.14800000000001,1.8746
3142,3146,463-40-1,O=C(O)CCCCCCCC=CCC=CCC=CCC,Training,0,0,114,0.34841044860853737,37.3,86.89980000000006,3.2329128954416952,300.5400831157719,278.43600000000004,5.660500000000006
3143,3147,463-51-4,O=C=C,Training,1,1,16,0.34867289572804444,17.07,11.3205,3.2659863237109046,23.774437510817343,42.037,0.003999999999999976
3144,3148,463-58-1,O=C=S,Training,1,0,16,0.37265968571013847,17.07,13.2845,3.2659863237109046,25.774437510817343,60.077,0.2511
3145,3149,4637-56-3,[O-][n+]2ccc(NO)c1ccccc12,Training,1,1,66,0.3905721487488994,59.2,48.317200000000014,2.8445179980827557,442.56278940692954,176.175,1.2743
3146,3150,464-10-8,O=[N+]([O-])C(Br)(Br)Br,Training,1,1,42,0.2972185074260899,43.14,36.5064,3.7911184170869663,85.42592196522058,297.728,2.0591
3147,3151,4648-33-3,O=[N+]([O-])c2ccc(C=Cc1ccc(OC)cc1)cc2,Training,1,1,96,0.47437964458370363,52.370000000000005,75.01840000000004,2.103648778709698,585.792681183157,255.273,3.7738000000000023
3148,3152,4648-54-8,[N-]=[N+]=N[Si](C)(C)C,Training,1,1,40,0.2174305936552444,48.760000000000005,32.49199999999999,3.797948843537658,97.23787226336228,115.21199999999999,2.1315999999999997
3149,3153,4651-67-6,O=C(O)CCC(C)C3CCC2C4C(=O)CC1CC(O)CCC1(C)C4(CCC23(C)),Training,0,0,158,0.730367663157964,74.6,107.64760000000008,1.563930428897851,644.516406288018,390.56400000000025,4.686100000000005
3150,3154,4655-34-9,O=C(OC(C)C)C(=C)C,Training,0,0,52,0.41598115172501915,26.3,36.041999999999994,3.6474246915364996,124.87784055857759,128.171,1.5141
3151,3155,4659-45-4,O=C(c1c(cccc1Cl)Cl)Cl,Training,1,1,58,0.6482200511419866,17.07,46.64550000000001,3.318913173486669,275.4872022742226,209.45899999999997,3.3724000000000007
3152,3156,4671-93-6,N#C[Se]Cc1ccccc1,Training,1,0,50,0.6551269695889547,23.79,41.51300000000002,2.5241678781876282,224.76294906875077,196.11100000000002,1.37188
3153,3157,46817-91-8,O(c2ccccc2(OCC1OCCNC1))CC,Training,0,0,94,0.8411561496817551,39.72,65.71570000000004,1.8827714968841787,337.19138911376837,237.29899999999995,1.4525000000000001
3154,3158,4685-14-7,c1c[n+](ccc1c2cc[n+](cc2)C)C,Training,0,0,70,0.5870402709999505,7.76,54.23000000000003,2.396509039726096,371.5796467381504,186.25799999999998,1.0026000000000002
3155,3159,4691-65-0,O=P(O)(O)OCC3OC(n2cnc1c(O)ncnc12)C(O)C3(O),Training,0,1,126,0.3956402961405478,180.28,70.9075,1.851147527490978,762.3989533662186,348.208,-1.7396000000000003
3156,3160,469-83-0,OCC4(O)(CC35(CCC2c1ccoc1CCC2(C)C5(CCC4(C3)))),Training,0,0,126,0.8314823955760106,53.6,87.02760000000006,1.5594760387298703,636.5862313527118,316.4410000000001,3.639300000000003
3157,3161,4698-96-8,O(c1ccc(cc1)c2ccccc2)CC3OC3,Training,1,1,86,0.7469736205070414,21.759999999999998,67.11300000000004,1.7046669676572632,472.03482335989,226.27499999999998,3.1312000000000015
3158,3162,470-82-6,O1C(C)(C)C2CCC1(C)CC2,Training,0,0,64,0.5210255264729503,9.23,45.527000000000015,2.2239918531978673,160.9567031494677,154.25299999999996,2.7441000000000013
3159,3163,47165-04-8,N=C(N)c1ccc(cc1)c2cc3ccc(cc3([nH]2))C(=N)N,Training,0,0,104,0.37339633639762276,115.52999999999999,85.76690000000002,2.0381206369192033,842.7347689724328,277.33099999999996,2.40304
3160,3164,471-80-7,O=C(O)C4(C)(CCCC2(C)(C4(CCC13(CC(=C)C(O)(CCC12)C3)))),Training,1,0,128,0.7139229913752461,57.53,88.90560000000005,1.7555807250547988,583.4358604704929,318.45700000000005,4.155000000000004
3161,3165,473-55-2,CC1CCC2CC1C2(C)(C),Training,0,0,58,0.48230963382247877,0.0,43.77600000000002,2.1555387119475258,144.11730005192325,138.254,3.0786000000000016
3162,3166,473-90-5,O=C(O)C(=O)C(=O)O,Training,0,0,44,0.34789315243828817,91.67,20.278599999999997,4.052820357213055,129.75277207532295,118.04399999999998,-1.2753
3163,3167,4741-24-6,O2OC4c1ccccc1C2c3ccccc34,Training,0,1,78,0.6217562658725381,18.46,58.74000000000003,2.036317672099074,464.6667290902235,210.232,3.140600000000002
3164,3168,475-38-7,O=C1C=CC(=O)c2c(O)ccc(O)c12,Training,1,1,70,0.5989955130366422,74.60000000000001,47.572600000000016,2.825124718913675,428.25549687033606,190.154,1.033
3165,3169,475-75-2,O=C2c4nccc5cc1OCOc1c(c3ccccc23)c45,Training,1,1,100,0.49430661803523174,48.42,76.73450000000003,2.0693645266429086,946.1632399966719,275.263,3.174900000000002
3166,3170,475-80-9,O=C(O)c2cc1OCOc1c3c4ccccc4(cc(c23)[N+](=O)[O-]),Training,1,1,114,0.442542115651071,98.9,81.19070000000005,2.3398572110194125,1010.5347027511688,311.2490000000001,3.328100000000002
3167,3171,476-43-7,O=C1c3c(O)ccc(O)c3(C(=O)c2c(O)c(cc(O)c12)C),Training,1,1,106,0.46644582817217317,115.06,71.1452,2.474352141223606,834.7879788164705,286.239,1.5928200000000001
3168,3172,476-46-0,O=C1c3cc(O)cc(O)c3(C(=O)c2c(O)cc(c(O)c12)C),Training,1,1,106,0.46644582817217317,115.06,71.1452,2.442310345762376,834.7879788164705,286.239,1.5928199999999995
3169,3173,476-57-3,O=C1c3cc(OC)cc(O)c3(C(=O)c2c(O)cc(c(O)c12)C),Training,1,1,112,0.5928757043181082,104.06,76.03240000000001,2.4023475846510975,850.445027953344,300.266,1.89582
3170,3174,476-60-8,Oc1ccc(O)c2c(O)c3ccccc3(c(O)c12),Training,1,1,90,0.3607164744476446,80.92,68.11320000000002,2.715341625116357,711.6851741346421,242.23,2.8154000000000017
3171,3175,476-66-4,O=C1Oc3c(O)c(O)cc4C(=O)Oc2c(O)c(O)cc1c2c34,Training,0,0,110,0.216284535941976,141.34,73.87719999999999,2.5540668740409904,1101.7122430110637,302.194,1.3127999999999997
3172,3176,476-71-1,Oc1c(OC)cc4c3c1c2cc5OCOc5(cc2CC3N(C)CC4),Training,0,1,124,0.8736024618305053,51.160000000000004,88.99680000000005,1.8363347417534943,861.1757846095304,325.36400000000003,2.8816000000000006
3173,3177,477-30-5,O=C1C=C3C(=CC=C1(OC))c2c(OC)c(OC)c(OC)cc2CCC3(NC),Training,0,0,144,0.8717462743954658,66.02000000000001,104.47770000000006,2.434728723741696,909.9037651026405,371.4330000000001,2.954900000000001
3174,3178,477-83-8,O=C1c3ccccc3(C(=O)c2c(OC)c(c(O)cc12)CO),Training,1,0,106,0.7475086664582079,83.83000000000001,73.88860000000001,2.3777911536586727,776.4770705182434,284.267,1.6684999999999992
3175,3179,477-84-9,O=Cc1c(O)cc2C(=O)c3ccccc3(C(=O)c2(c1(OC))),Training,0,1,104,0.7268842537037178,80.67,73.35330000000002,2.4042833587163073,804.5549019621773,282.251,1.9887000000000001
3176,3180,478-06-8,O=C(O)c1c(O)cc2C(=O)c3ccccc3(C(=O)c2(c1(O))),Training,0,1,104,0.6249995898568739,111.89999999999999,70.03790000000001,2.38804448801563,834.2977538207974,284.223,1.5714
3177,3181,478-08-0,O=C1c3ccccc3(C(=O)c2c(O)c(c(O)cc12)CO),Training,1,1,100,0.6203819640195609,94.83000000000001,69.00140000000002,2.3673330395915144,761.0994568832565,270.23999999999995,1.3654999999999997
3178,3182,478-43-3,O=C(O)c1cc(O)c2C(=O)c3c(O)cccc3(C(=O)c2(c1)),Training,1,0,104,0.6249995898568739,111.9,70.03790000000001,2.3552515422121196,834.2977538207974,284.223,1.5714000000000001
3179,3183,478-45-5,O=C(O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3(C(=O)c2(c1)),Training,0,1,110,0.5317435266666511,132.13,71.7027,2.3610867095401513,879.9450806029399,300.22200000000004,1.277
3180,3184,479-13-0,O=C3Oc1cc(O)ccc1c4oc2cc(O)ccc2c34,Training,0,1,98,0.4785965928491851,83.81,73.09160000000001,2.3224066117453703,1038.8652947796463,268.224,3.1036
3181,3185,479-27-6,Nc1cccc2cccc(N)c12,Training,1,1,60,0.5760063964521945,52.04,52.772800000000004,2.9609415115705566,384.3581352532283,158.20399999999998,2.0042
3182,3186,4792-83-0,[O-][N+](=Nc1ccc(OCC)cc1)c2ccc(OCC)cc2,Training,0,1,110,0.4487470851036367,56.89,80.59740000000005,2.116727032137956,591.9240832402107,286.331,4.4097000000000035
3183,3187,479-45-8,O=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])N([N+](=O)[O-])C)[N+](=O)[O-],Training,1,1,106,0.5646396118018021,175.79999999999998,61.8026,3.769454572555376,592.636916840488,287.144,1.0390999999999997
3184,3188,479-50-5,O=C2c1ccccc1Sc3c(ccc(NCCN(CC)CC)c23)C,Training,1,1,126,0.67171766012986,32.34,106.61570000000006,2.0395698133868385,912.540265467161,340.49200000000013,4.476820000000004
3185,3189,479-79-8,O=C3c1ccccc1c4ccc2ccccc2c34,Training,0,1,84,0.44509506734612314,17.07,72.81650000000003,2.184954318743393,799.5691953307492,230.266,4.051200000000002
3186,3190,479-92-5,O=C2C(=C(N(N2(c1ccccc1))C)C)C(C)C,Training,0,0,90,0.7787148054561389,26.93,69.83600000000004,2.730260472737881,576.2599451429833,230.311,2.607820000000001
3187,3191,480-22-8,Oc2cccc3cc1cccc(O)c1c(O)c23,Training,0,1,84,0.5159958739051682,60.69,66.44840000000002,2.636022080343262,672.1916027576739,226.231,3.109800000000001
3188,3192,480-54-6,O=C1OC3CCN2CC=C(COC(=O)C(O)(CO)C(C)CC1(=CC))C23,Training,1,1,138,0.394724503128909,96.3,88.47360000000003,1.9256465977984363,627.0558299477345,351.3990000000001,0.1652
3189,3193,480-81-9,O=C1OC3CCN2CC=C(COC(=O)C(O)(C(=C)CC1(=CC))C)C23,Training,1,0,130,0.40657767023266517,76.07,87.03780000000003,1.923879228646023,645.7945607873609,333.38400000000007,1.1128999999999996
3190,3194,480-85-3,OCC1=CCN2CCC(O)C12,Training,0,0,62,0.494677806442317,43.7,41.15360000000002,2.1500779942209567,190.5310795617182,155.19700000000003,-0.6461000000000001
3191,3195,4809-35-2,OC(COc1ccc(cc1)C(c2ccc(OCC(O)CCl)cc2)(C)C)CCl,Training,0,1,148,0.5791195334192781,58.92,109.45560000000005,2.036614372730205,626.8327245359449,413.3410000000001,3.9695000000000036
3192,3196,4812-40-2,O=[N+]([O-])c1cnc(n1CCO)CO,Training,1,1,72,0.47787747301542616,101.42,41.890000000000015,3.0560974578731863,308.8280506390132,187.155,-0.7241000000000002
3193,3197,48134-75-4,c1ccc(cc1)c2cc[n+](cc2)C,Training,0,0,64,0.577448410587959,3.88,53.05400000000003,2.4238559727704243,375.62904776215686,170.23499999999996,2.1780999999999997
3194,3198,4813-50-7,OOCCCC,Training,1,1,38,0.32107802656658985,29.46,23.48879999999999,2.3390923149762908,17.509775004326936,90.122,1.2761
3195,3199,481-39-0,O=C1C=CC(=O)c2c(O)cccc12,Training,1,1,64,0.6450139359253463,54.370000000000005,45.907800000000016,2.7569605368382883,429.7960406537963,174.155,1.3274
3196,3200,481-42-5,O=C1C=C(C(=O)c2cccc(O)c12)C,Training,1,1,70,0.6739307044863264,54.370000000000005,50.52480000000002,2.750990748091934,469.4210300141994,188.182,1.7175
3197,3201,481-49-2,O4c1ccc(cc1)CC7c6c(Oc2cc3c(cc2(OC))CCN(C)C3Cc5ccc(OC)c4c5)c8OCOc8(cc6CCN7(C)),Training,1,0,232,0.24502800268016348,61.86000000000001,170.7009999999995,1.3365735670293442,1770.4304335749712,606.719,6.873900000000008
3198,3202,4816-14-2,N=C(N)c1ccc(cc1)c3cc2ccc(cc2s3)C(=N)N,Training,0,0,104,0.4404721970225324,99.74,89.29320000000003,2.0381206369192033,846.3444094468696,294.383,3.1364400000000003
3199,3203,481-72-1,O=C1c3cccc(O)c3(C(=O)c2c(O)cc(cc12)CO),Training,1,1,100,0.6203819640195609,94.83,69.00140000000002,2.3498727995847597,761.0994568832565,270.23999999999995,1.3654999999999993
3200,3204,481-73-2,O=C1c3cc(O)cc(O)c3(C(=O)c2c(O)cc(cc12)CO),Training,1,1,106,0.5316728860472278,115.06,70.66620000000002,2.354905029757158,806.2965209959959,286.239,1.0710999999999995
3201,3205,481-74-3,O=C1c3cccc(O)c3(C(=O)c2c(O)cc(cc12)C),Training,1,1,94,0.6444480285471402,74.6,67.81560000000002,2.396091207881047,744.0510609635681,254.24099999999996,2.1816199999999997
3202,3206,482-27-9,O=C2Oc3c(OC)c1occc1c(OC)c3(C=C2),Training,0,0,92,0.6500843101672217,61.81,65.36000000000003,2.629735699481395,781.0171114667733,246.218,2.5564
3203,3207,4823-47-6,O=C(OCCBr)C=C,Training,1,1,46,0.3681587432773725,26.3,34.949999999999996,3.1114301208164354,90.42945954287094,179.01299999999998,1.1105
3204,3208,482-44-0,O=C1Oc2c(OCC=C(C)C)c3occc3(cc2(C=C1)),Training,1,0,102,0.5349772470774251,52.58,77.18200000000003,2.213458196330433,847.6610936755231,270.284,3.8842000000000025
3205,3209,4825-86-9,O=C2OC(C)Cc3ccc(C(=O)NC(C(=O)O)Cc1ccccc1)c(O)c23,Training,0,0,140,0.6942386692146322,112.93,95.72430000000004,1.8359321906365138,892.8449914021965,369.37300000000005,1.9193000000000002
3206,3210,482-66-6,c1ccc4c(c1)ccc2c4(ccc3c2CCC3),Training,0,1,82,0.4878716637828488,0.0,73.47900000000004,2.2162773688294926,722.5174783695513,218.29899999999992,4.481700000000003
3207,3211,483-65-8,c2cc1c3ccc(cc3(ccc1c(c2)C))C(C)C,Training,0,1,90,0.49273659384554264,0.0,80.28000000000004,2.386151583935516,720.5174783695513,234.34199999999996,5.424820000000003
3208,3212,4836-66-2,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])CO,Training,1,0,74,0.5752578719806516,106.51,45.673600000000015,3.274414445393387,389.66658614642563,198.13399999999996,0.9952999999999999
3209,3213,483-84-1,O=[N+]([O-])c1cc(c2ccc(cc2(c1(O)))S(=O)(=O)O)[N+](=O)[O-],Training,1,0,110,0.4901441362340321,160.88,68.7362,2.9861506212007947,889.556104908691,314.231,1.6085000000000003
3210,3214,484-08-2,n2c1occc1c(OC)c3cc(OC)c(OC)cc23,Training,1,1,98,0.7233029923217835,53.72000000000001,71.17100000000003,2.438908343454287,747.8655179598607,259.26099999999997,3.006800000000002
3211,3215,484-17-3,Oc2cc1ccccc1c3ccccc23,Training,1,1,72,0.540858097607516,20.23,63.11880000000003,2.6384478838128724,640.957112138695,194.23299999999998,3.6986000000000026
3212,3216,484-23-1,n1nc(NN)c2ccccc2(c1NN),Training,1,1,72,0.3983479494698653,101.88,55.1582,2.7798716797036684,412.0258225260371,190.20999999999998,0.2009999999999998
3213,3217,484-29-7,n2c1occc1c(OC)c3ccccc23,Training,1,0,74,0.603925773865151,35.260000000000005,58.06700000000002,2.574044785045302,627.640512154644,199.209,2.989600000000001
3214,3218,484-47-9,n2c([nH]c(c1ccccc1)c2c3ccccc3)c4ccccc4,Training,1,1,110,0.5376922076827766,28.68,94.89570000000002,1.9147485215915385,837.5064296463364,296.373,5.410700000000004
3215,3219,484-78-6,O=C(O)C(N)CC(=O)c1cccc(O)c1(N),Training,0,0,86,0.3226304158926939,126.63999999999999,57.07790000000001,2.891766289502256,430.827247968375,224.216,-0.040900000000000436
3216,3220,4861-85-2,O=C(OC(C)C)Cc1ccccc1,Training,0,0,70,0.6629901982866924,26.3,51.37400000000004,2.45867389842926,264.67858479938934,178.23100000000002,2.1807
3217,3221,486-25-9,O=C2c1ccccc1c3ccccc23,Training,0,1,66,0.5195293693386194,17.07,55.31050000000002,2.416126768880536,478.7637016600122,180.206,2.8980000000000015
3218,3222,486-56-6,O=C2N(C)C(c1cnccc1)CC2,Training,0,0,68,0.6472008557238368,33.2,48.982000000000035,2.236360159695857,309.96060133940625,176.21899999999997,1.3749
3219,3223,486-66-8,O=C1C(=COc2cc(O)ccc12)c3ccc(O)cc3,Training,0,0,94,0.700091545915688,70.67,71.24960000000002,2.2576735694139023,800.4836768266103,254.241,2.871200000000001
3220,3224,4873-56-7,O=S(=O)(OCC(C)C)c1ccc(cc1)C,Training,0,1,84,0.7429271331215237,43.370000000000005,59.15480000000004,2.820991357385728,403.9641038981167,228.313,2.35632
3221,3225,487-99-0,O=C(OCC2CCN1CCCC12)C(O)(C(O)C)C(C)C,Training,0,0,116,0.7306502527970437,70.0,75.12960000000005,1.9120188990198161,347.7826761686426,285.384,0.7817999999999995
3222,3226,488-11-9,O=CC(=C(C(=O)O)Br)Br,Training,1,1,50,0.598916711396035,54.370000000000005,38.5798,4.471772749925975,172.6515613063118,257.86499999999995,1.2712999999999999
3223,3227,488-23-3,c1cc(c(c(c1C)C)C)C,Training,0,0,54,0.5114796780810564,0.0,45.39000000000002,3.3421538077705124,219.46037742768317,134.22199999999998,2.9202800000000018
3224,3228,4901-51-3,Oc1cc(c(c(c1Cl)Cl)Cl)Cl,Training,0,0,60,0.5287193643960513,20.23,48.14680000000001,3.4555464838177836,270.8740242221354,231.893,4.005799999999999
3225,3229,490-91-5,O=C1C=C(C(=O)C=C1C)C(C)C,Training,0,0,64,0.5522549586177093,34.14,46.69200000000002,3.0118928453875435,292.9604403037665,164.20399999999998,1.6668999999999998
3226,3230,491-35-0,n1ccc(c2ccccc12)C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.9131611636048604,374.03449039867854,143.18899999999996,2.5432200000000007
3227,3231,4914-30-1,O(c1cc2c(cc1(OC))C(NCC2)CC5=C(CN4CCc3cc(OC)c(OC)cc3C4C5)CC)C,Training,0,0,188,0.5650184028299402,52.19000000000001,138.1086999999999,1.4628554639331268,1126.1502327895696,478.6330000000003,5.007600000000005
3228,3232,491-59-8,Oc2cccc3cc1cc(cc(O)c1c(O)c23)C,Training,1,1,90,0.5275136574320083,60.69,71.18540000000002,2.613927720326788,775.6298966071572,240.25799999999998,3.4182200000000016
3229,3233,491-64-5,O=C1c3cc(OC)ccc3(Oc2cc(O)cc(O)c12),Training,1,1,96,0.6548367258269042,79.9,69.87160000000002,2.5285854910196264,847.6893313378117,258.229,2.366000000000001
3230,3234,491-80-5,O=C1C(=COc2cc(O)cc(O)c12)c3ccc(OC)cc3,Training,0,0,106,0.7560099167404621,79.9,77.80160000000001,2.2397479278091876,862.2099982883233,284.267,2.8798000000000012
3231,3235,492-27-3,O=C(O)c1nc2ccccc2(c(O)c1),Training,0,0,70,0.7148878381346437,70.42,50.367100000000015,2.7846388446711865,507.69331220127367,189.17,1.6385999999999998
3232,3236,493-52-7,O=C(O)c2ccccc2(N=Nc1ccc(cc1)N(C)C),Training,1,1,102,0.8567737656666876,65.25999999999999,78.34630000000004,2.2318048143859897,633.8218150192178,269.304,3.8662000000000027
3233,3237,4938-72-1,O=C(OCC(C)C)COc1cc(c(cc1Cl)Cl)Cl,Training,0,0,100,0.6029455764750311,35.53,72.76400000000002,2.5319279096126226,432.82096642806596,311.592,4.224800000000003
3234,3238,494-03-1,c1ccc2cc(ccc2(c1))N(CCCl)CCCl,Training,1,1,90,0.7370344966577712,3.24,77.60100000000004,2.3240966141531545,478.36083368565164,268.1869999999999,4.123800000000003
3235,3239,4947-27-7,O=C3c4ccccc4(C(=O)c2c3(ccc(c2(Nc1ccccc1))C)),Training,1,1,116,0.591867837373338,46.17,94.21070000000002,1.919033395348114,974.3838472218483,313.356,4.514020000000003
3236,3240,494-90-6,o1cc(c2c1CC(C)CC2)C,Training,0,0,60,0.5538926622601129,13.14,44.63400000000002,2.3631649923562184,259.83653540052643,150.22099999999998,2.7128200000000007
3237,3241,495-18-1,O=C(NO)c1ccccc1,Training,1,0,52,0.44409634457370617,49.33,35.69470000000001,2.8526279288191434,220.30753299614886,137.13799999999998,0.8056000000000003
3238,3242,495-48-7,[O-][N+](=Nc1ccccc1)c2ccccc2,Training,1,1,74,0.4123582375548761,38.43,58.259400000000035,2.2921562052404463,451.56303988704076,198.225,3.612300000000002
3239,3243,49562-28-9,O=C(c1ccc(OC(C(=O)OC(C)C)(C)C)cc1)c2ccc(cc2)Cl,Training,0,0,132,0.5540618915195044,52.60000000000001,97.26150000000004,2.0999292472814393,746.2705504674376,360.837,4.680000000000004
3240,3244,496-14-0,O2Cc1ccccc1C2,Training,1,1,46,0.5061667423941253,9.23,34.935,2.53519473965517,194.56254955650076,120.15099999999997,1.7167999999999999
3241,3245,496-72-0,Nc1ccc(cc1(N))C,Training,1,1,48,0.5071584204162337,52.04,40.00380000000001,3.1716780304409156,218.15617759993404,122.171,1.1594200000000001
3242,3246,497-23-4,O=C1OCC=C1,Training,0,0,32,0.388929248564653,26.3,20.098999999999993,2.5935505462934776,93.72120767599536,84.07399999999998,0.09940000000000004
3243,3247,497-56-3,O=[N+]([O-])c1cc(O)c(c(c1)[N+](=O)[O-])C,Training,0,1,74,0.5720654169940127,106.51000000000002,46.152600000000014,3.4275044779343165,414.78633577032497,198.134,1.5170199999999998
3244,3248,497841-28-8,N2=CNC(NC(c1ccccc1)C)=C3C=C(N=C23)c4ccc(cc4)CCl,Training,1,1,130,0.4614852932652034,53.6,106.4774,1.6537748452171381,963.0546331497021,362.86400000000003,5.488400000000004
3245,3249,49792-23-6,O=C(O)C6(C)(C(OC1OC(CO)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C))))))),Training,0,0,266,0.1686652578151701,194.20999999999998,168.6665999999996,1.3641309845989773,1313.3777576184957,664.8330000000001,3.0933
3246,3250,498-02-2,O=C(c1ccc(O)c(OC)c1)C,Training,0,0,64,0.6786166527324065,46.53,44.66330000000002,3.1343002499495434,304.64199945095794,166.176,1.6034
3247,3251,49852-84-8,c1ccc5c(c1)c2ccc3cccc4ccc(c2c34)c5CCl,Training,0,1,104,0.1888098175126323,0.0,97.20900000000005,2.2279322051501755,1138.5980587215813,300.788,6.4760000000000035
3248,3252,49852-85-9,c1ccc5c(c1)c2ccc3cccc4ccc(c2c34)c5CBr,Training,1,1,104,0.1816236060151864,0.0,100.28300000000006,2.2279322051501755,1138.5980587215813,345.239,6.632100000000004
3249,3253,4985-70-0,c2ccc3cc1c(cccc1Cl)cc3(c2),Training,0,1,72,0.476239910717608,0.0,66.46400000000003,2.532561174306745,640.9571121386949,212.67899999999997,4.646400000000002
3250,3254,499-12-7,O=C(O)C=C(C(=O)O)CC(=O)O,Training,0,0,66,0.4976684796992808,111.89999999999999,35.60739999999999,4.552105266699234,250.7639251168273,174.10799999999998,-0.44329999999999964
3251,3255,499-75-2,Oc1cc(ccc1C)C(C)C,Training,0,0,60,0.652274035834769,20.23,46.93280000000003,3.0516454489591736,251.04973178598337,150.22099999999998,2.824020000000001
3252,3256,50-00-0,O=C,Training,1,1,12,0.36062445834190227,17.07,7.121,2.0,2.0,30.025999999999996,-0.1849
3253,3257,5000-65-7,O=C(c1cccc(OC)c1)CBr,Training,0,0,64,0.5865945144397341,26.3,51.11850000000002,2.9335820760775198,283.61195376207496,229.07299999999998,2.2728
3254,3258,50-01-1,N=C(N)N,Training,0,1,24,0.2429555006684892,75.89,16.1015,2.8030394876740514,26.264662506490403,59.071999999999996,-1.1614300000000002
3255,3259,50-02-2,O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C),Training,0,0,154,0.6672134969921051,94.83,99.94440000000004,1.8376918794672796,804.7488254884713,392.46700000000016,1.8957
3256,3260,5002-47-1,O=C(OCCN1CCN(CC1)CCCN4c2ccccc2Sc3ccc(cc34)C(F)(F)F)CCCCCCCCC,Training,0,0,226,0.15432075680363713,36.02,160.08099999999965,1.1589074400543387,1105.836021758836,591.7839999999999,7.99970000000001
3257,3261,5003-48-5,O=C(Oc1ccc(cc1)NC(=O)C)c2ccccc2(OC(=O)C),Training,0,0,118,0.6930872862487459,81.69999999999999,83.45520000000005,2.127760005841158,736.9038758623769,313.309,2.7895000000000003
3258,3262,500-38-9,Oc1ccc(cc1(O))CC(C)C(C)Cc2ccc(O)c(O)c2,Training,0,0,118,0.636536149264244,80.92,85.27920000000003,2.000803251459526,594.0305701374937,302.37,3.5664000000000025
3259,3263,50-06-6,O=C2NC(=O)C(c1ccccc1)(C(=O)N2)CC,Training,1,0,88,0.7368838068366228,75.27,60.092400000000026,2.535973053206109,461.78392534517104,232.23899999999998,0.7003999999999999
3260,3264,500-66-3,Oc1cc(O)cc(c1)CCCCC,Training,0,0,72,0.6993209272914828,40.46,53.000600000000034,2.5564009880289897,248.54283080754132,180.24699999999993,2.8305000000000007
3261,3265,50-07-7,O=C(OCC4C=1C(=O)C(N)=C(C(=O)C=1N3CC2NC2C34(OC))C)N,Training,1,1,128,0.4106698403593517,146.89000000000001,80.11050000000002,1.8468552624597723,756.963370969733,334.33200000000005,-1.6511999999999967
3262,3266,501-30-4,O=C1C=C(OC=C1(O))CO,Training,1,1,54,0.5710344964963259,70.67,32.565599999999996,3.1723708805947015,275.32145970662157,142.10999999999999,-0.16230000000000003
3263,3267,501-52-0,O=C(O)CCc1ccccc1,Training,0,0,58,0.7116430298202236,37.3,42.39880000000003,2.453018743531937,228.57786591623355,150.177,1.7038
3264,3268,501-53-1,O=C(OCc1ccccc1)Cl,Training,0,0,58,0.6380590331074245,26.3,42.48000000000002,2.453018743531937,233.10719092921434,170.59499999999997,2.562000000000001
3265,3269,50-18-0,O=P1(OCCCN1)N(CCCl)CCCl,Training,1,1,84,0.605720669080109,41.57,59.19120000000003,2.5822640284816725,201.8664756744443,261.08899999999994,1.884
3266,3270,501-92-8,Oc1ccc(cc1)CC=C,Training,0,0,52,0.6140841093450966,20.23,42.007800000000024,2.7828495900077543,210.67480493540782,134.17799999999997,2.1207
3267,3271,502-44-3,O=C1OCCCCC1,Training,0,0,46,0.44070632929283715,26.3,29.426999999999985,2.26669651519302,78.52932501298082,114.144,1.1036000000000001
3268,3272,50-24-8,O=C1C=CC3(C(=C1)CCC2C4CCC(O)(C(=O)CO)C4(C)(CC(O)C23))(C),Training,0,0,142,0.6946116752943168,94.83,95.04840000000004,1.7472814479871788,723.9130815015496,360.4500000000001,1.5575999999999999
3269,3273,50264-69-2,O=C(O)c1nn(c2ccccc12)Cc3ccc(cc3Cl)Cl,Training,0,0,106,0.7903437394725362,55.12,82.25630000000002,2.1032676537209425,842.8059419781343,321.163,4.089600000000002
3270,3274,502-65-8,C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C,Training,0,0,216,0.13585128434066465,0.0,185.5719999999994,4.7024352532656515,1048.2835388660937,536.8880000000003,12.937999999999976
3271,3275,50-27-1,Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)C(O)CC34),Training,0,0,114,0.687428138033629,60.69,80.12040000000003,1.7102706989281617,569.5819082919403,288.38700000000006,2.58
3272,3276,50-28-2,Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)CCC34),Training,0,0,108,0.7571697435556861,40.46,78.73060000000004,1.7111998765070122,538.2198018097884,272.38800000000003,3.609200000000002
3273,3277,50283-78-8,O=C(OCc2ccc(NCCN(CC)CC)c3C(=O)c1ccccc1Sc23)c4occc4,Training,1,1,166,0.2819412756629426,71.78,129.70620000000002,1.699595514036663,1276.5846850306636,450.5600000000001,5.118400000000005
3274,3278,50285-71-7,O=NN(C(=O)N(C)C)CC,Training,1,1,58,0.4233031755093798,52.980000000000004,37.258,4.0154060721066935,134.85475297227333,145.16199999999998,0.6713
3275,3279,50-29-3,c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl,Training,0,0,100,0.5403341220433437,0.0,85.03700000000002,2.4741168126302457,494.04416142195936,354.491,6.495500000000001
3276,3280,50-30-6,O=C(O)c1c(cccc1Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.318913173486669,276.2420897763861,191.01299999999998,2.6916
3277,3281,503-30-0,O1CCC1,Training,1,1,24,0.3916450287186053,9.23,15.436000000000003,2.0,11.245112497836532,58.07999999999999,0.40670000000000006
3278,3282,50330-59-1,O=C(c1nc2n(n1)c4ccc(cc4(C(=NC2)c3ccccc3Cl))Cl)N(C)C,Training,0,0,136,0.660184698807416,63.38,105.18150000000001,1.925520926118971,1087.4541067392472,400.26900000000006,3.6269000000000027
3279,3283,50-33-9,O=C3N(c1ccccc1)N(c2ccccc2)C(=O)C3CCCC,Training,0,0,118,0.7885515763199019,40.620000000000005,90.87100000000005,2.021506031356724,627.5305050940952,308.3810000000001,3.7878000000000025
3280,3284,50-34-0,O=C(OCC[N+](C)(C(C)C)C(C)C)C2c3ccccc3(Oc1ccccc12),Training,0,0,144,0.5460960608858308,35.53,107.08340000000007,1.7930975822693838,759.2756891316895,368.4970000000001,4.730800000000005
3281,3285,50-35-1,O=C3NC(=O)C(N2C(=O)c1ccccc1C2(=O))CC3,Training,0,0,96,0.7233587999857974,83.55000000000001,63.113700000000016,1.9609777993868627,587.8241612955018,258.233,0.08779999999999943
3282,3286,50385-24-5,O=[N+]([O-])c2ccccc2(C=Cc1ncccc1),Training,1,1,84,0.5962585964497569,56.03,66.26140000000002,2.3046396252784924,550.3557374666151,226.235,3.1602000000000015
3283,3287,5042-54-6,N(=Nc1cc(c(N)cc1(N))C)c2ccccc2,Training,1,1,86,0.6061542858315557,76.75999999999999,70.62180000000002,2.3059146156171826,546.8459624622882,226.28300000000002,3.5748200000000017
3284,3288,504-29-0,n1ccccc1N,Training,0,0,36,0.5126510027980979,38.91,28.649399999999993,3.0214653097240864,136.00750422530467,94.117,0.6638000000000001
3285,3289,50438-75-0,OCCc1ccc(cc1)N(C)C,Training,1,1,66,0.7291358311284335,23.47,51.55880000000004,2.7137289615469484,228.09882468182087,165.23599999999996,1.2874
3286,3290,50-45-3,O=C(O)c1cccc(c1Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.273580821537543,296.492089776386,191.01299999999998,2.6916
3287,3291,50474-48-1,ONc3ncnc1c3(ncn1Cc2ccccc2),Training,1,1,90,0.6821134083470956,75.86000000000001,66.27620000000002,2.033087383078271,664.5443117740941,241.25400000000002,1.6757
3288,3292,50-47-5,c1ccc3c(c1)N(c2ccccc2CC3)CCCNC,Training,0,0,104,0.8516371541172786,15.27,85.84170000000005,1.9961712661354012,529.6358349258871,266.3879999999999,3.5328000000000017
3289,3293,504-78-9,N1CCSC1,Training,1,0,30,0.4572548276486374,12.03,25.327699999999993,2.083333333333333,18.464393446710154,89.163,0.28029999999999994
3290,3294,50-48-6,c1ccc3c(c1)C(=CCCN(C)C)c2ccccc2CC3,Training,0,0,108,0.8136783893547586,3.24,90.54200000000006,2.0659497027232017,602.8929198710237,277.41100000000006,4.168600000000003
3291,3295,504-88-1,O=C(O)CC[N+](=O)[O-],Training,1,1,46,0.40950836268112467,80.44,24.114199999999997,3.1818458670936187,95.85105031544944,119.07600000000001,-0.26219999999999977
3292,3296,50-49-7,c1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C,Training,0,0,110,0.8384623265941306,6.48,90.46900000000005,1.9460857281895176,556.5202782227694,280.41499999999996,3.8750000000000027
3293,3297,50502-17-5,O=C(Nc1nc2ccccc2(cc1))C,Training,0,0,70,0.741315224108568,41.99,56.04670000000003,2.457495609726867,479.42615539699864,186.214,2.1932
3294,3298,505-22-6,O1COCCC1,Training,1,0,36,0.4259229282986284,18.46,21.387999999999995,2.0,21.019550008653873,88.10600000000001,0.3808
3295,3299,505-23-7,C1CSCSC1,Training,1,0,36,0.47798572378310705,0.0,34.4,2.0,21.019550008653873,120.242,1.814
3296,3300,505-29-3,C1CSCCS1,Training,1,1,36,0.47454263658915624,0.0,34.65,2.0,21.019550008653873,120.24199999999999,1.4664
3297,3301,50-55-5,O=C(OC3CC4CN2CCc1c5ccc(OC)cc5([nH]c1C2CC4(C(C(=O)OC)C3(OC))))c6cc(OC)c(OC)c(OC)c6,Training,0,0,236,0.3735666920618681,117.78000000000002,160.68719999999962,1.2935646428588263,1526.4817827505706,608.6880000000003,4.171100000000004
3298,3302,505-60-2,C(CSCCCl)Cl,Training,1,1,44,0.44719548476327675,0.0,38.765000000000015,2.447472887876344,28.870765403276856,159.08100000000002,2.1972000000000005
3299,3303,505-70-4,O=C(O)C=CC=CC(=O)O,Training,0,0,54,0.43770105405031856,74.6,33.551599999999986,3.730805714767907,167.9244971645878,142.10999999999999,0.26799999999999996
3300,3304,50618-02-5,O(c1ccc(cc1)C2OC2(C))C,Training,1,1,64,0.6245838704870368,21.759999999999998,46.28200000000003,2.1441065538218584,265.6719978261821,164.20399999999998,2.1550000000000002
3301,3305,506-21-8,O=C(O)CCCCCCCC=CCC=CCCCCC,Training,0,0,116,0.3182616134760952,37.3,86.99380000000006,3.173765882897651,266.5917875070114,280.452,5.884500000000006
3302,3306,50648-96-9,O=C(O)C(NC(=O)COc1ccc(cc1Cl)Cl)C,Training,0,0,98,0.8695364491186742,75.63000000000001,67.19750000000002,2.498017476303637,464.35647659111135,292.118,1.9614999999999998
3303,3307,50649-06-4,O=C(O)C(NC(=O)COc1ccc(cc1Cl)Cl)Cc3c[nH]c2ccccc23,Training,0,0,140,0.5575705617145361,91.42000000000002,103.52620000000002,1.6337717916050496,986.755032873843,407.2530000000001,3.665600000000002
3304,3308,50656-61-6,O=CC1=CC(C)C2CC(C)(C)CC2(C=C1(C=O)),Training,0,1,92,0.685904176507699,34.14,67.45300000000003,2.3901200099565636,401.1448824383833,232.32299999999998,2.9391000000000016
3305,3309,50-65-7,O=C(Nc1ccc(cc1Cl)[N+](=O)[O-])c2cc(ccc2(O))Cl,Training,1,1,108,0.6611804498474478,92.47,79.1764,2.273996755552545,734.1063538201125,327.12300000000005,3.859500000000001
3306,3310,506-77-4,N#CCl,Training,0,1,16,0.4045732429978623,23.79,11.466,2.475534205527556,26.264662506490403,61.471000000000004,0.70628
3307,3311,50700-49-7,O=C1C=CC(=NC(=O)C)C=C1,Training,0,0,56,0.4750111566358816,46.5,41.40300000000001,2.7999904251776777,266.46718354152136,149.14900000000003,0.6689999999999999
3308,3312,50-70-4,OCC(O)C(O)C(O)C(O)CO,Training,0,0,74,0.2612626527203185,121.38000000000001,38.198800000000006,3.9851644508585786,104.6059378176129,182.172,-3.5854000000000004
3309,3313,507-19-7,CC(C)(C)Br,Training,1,0,32,0.44859141749877335,0.0,28.67999999999999,3.0237157840738176,19.11941547876375,137.01999999999998,2.1798
3310,3314,507-55-1,FC(C(F)(F)C(F)(F)Cl)Cl,Training,0,0,62,0.47748784418387724,0.0,26.496,4.403817966606919,116.55169583620197,202.937,2.9877000000000002
3311,3315,50-76-0,O=C6OC(C)C(NC(=O)c2ccc(c1OC=5C(=Nc12)C(C(=O)NC3C(=O)NC(C(=O)N4CCCC4(C(=O)N(C)CC(=O)N(C)C(C(=O)OC3(C))C(C)C))C(C)C)=C(N)C(=O)C=5C)C)C(=O)NC(C(=O)N7CCCC7(C(=O)N(C)CC(=O)N(C)C6C(C)C))C(C)C,Training,0,0,490,0.11786115760162932,359.97999999999996,325.4772000000006,1.3208241868707526,3416.9750833567764,1255.4379999999987,0.7256400000000041
3312,3316,507-70-0,OC1CC2CCC1(C)C2(C)(C),Training,0,0,64,0.5667995799649952,20.23,45.23580000000002,2.396254979141823,185.3117986128446,154.253,2.1935000000000002
3313,3317,50782-69-9,O=P(OCC)(C)SCCN(C(C)C)C(C)C,Training,0,0,98,0.6271694108724882,29.54,74.59250000000006,3.9962850494122186,226.02445222960523,267.375,3.6978000000000026
3314,3318,50-79-3,O=C(O)c1cc(ccc1Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.2322088703054925,296.492089776386,191.01299999999998,2.6916
3315,3319,50834-39-4,O=C(O)C(NC(=O)COc1ccc(cc1Cl)Cl)CCSC,Training,0,0,116,0.7524407628796957,75.63000000000001,84.52250000000004,2.5018615598561844,512.9446690929254,352.2390000000001,2.694700000000001
3316,3320,50-84-0,O=C(O)c1ccc(cc1Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.1960696621259204,296.492089776386,191.01299999999998,2.6916
3317,3321,508-71-4,O=C1OC34(CCCC1(C)C4(CC(=O)C2CC(C=C)(C)CCC23(C))),Training,0,0,126,0.5410481524642949,43.370000000000005,87.64700000000005,1.8270623006741311,610.0080437730995,316.4410000000001,4.059900000000003
3318,3322,50892-23-4,O=C(O)CSc1nc(cc(n1)Cl)Nc2cccc(c2C)C,Training,0,0,110,0.49658062637922074,75.11,84.60050000000003,2.232085803262745,679.263850353474,323.8050000000001,3.6671400000000025
3319,3323,50-89-5,O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2,Training,0,0,94,0.5842742137821717,104.55000000000001,57.679300000000026,2.3353960419232735,520.1629217962845,242.231,-1.5142800000000005
3320,3324,509-14-8,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],Training,1,1,72,0.3025670129025453,172.56,30.708600000000008,5.601028023813307,231.00937706801835,196.031,-1.2954999999999997
3321,3325,50935-04-1,O=C1c5cccc(O)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(N)C3)),Training,1,1,196,0.2699850553318156,196.83999999999997,125.45539999999998,1.6798350425078932,1341.598187494687,513.4990000000003,0.7258999999999998
3322,3326,509-93-3,O=C1OC2C(C1(=C))CCC(C)C3C=CC(=O)C23(C),Training,0,0,96,0.48623774681368365,43.370000000000005,66.65200000000003,2.0840814902038067,476.13038602975263,246.306,2.2755
3323,3327,510-15-6,O=C(OCC)C(O)(c1ccc(cc1)Cl)c2ccc(cc2)Cl,Training,0,0,110,0.870120696152492,46.53,82.53580000000004,2.5545393746433436,575.475277933952,325.19100000000003,3.7924000000000024
3324,3328,5102-83-0,O=C(Nc1ccc(cc1C)C)C(N=Nc2ccc(cc2Cl)c4ccc(N=NC(C(=O)Nc3ccc(cc3C)C)C(=O)C)c(c4)Cl)C(=O)C,Training,0,1,246,0.11987823138016943,141.78,188.95939999999962,1.472333238056631,1833.3053437444885,685.612,9.25408
3325,3329,51-03-6,O1c2cc(c(cc2(OC1))CCC)COCCOCCOCCCC,Training,0,1,136,0.5130604440913922,46.150000000000006,92.76200000000006,1.632174210208813,475.0701059180237,338.44400000000013,3.7177000000000024
3326,3330,51042-51-4,O=[N+]([O-])c2ccc(C=Cc1cccc(c1)[N+](=O)[O-])cc2,Training,1,1,100,0.48145243168898105,86.28,75.12080000000002,2.1822749645522146,677.8281883983251,270.24399999999997,3.6734000000000027
3327,3331,51-12-7,O=C(NNCCC(=O)NCc1ccccc1)c2ccncc2,Training,1,0,114,0.5263360770159846,83.12,82.61160000000004,1.60140024053912,602.0575754783677,298.346,1.0224999999999997
3328,3332,5116-24-5,O=C1NC(=O)N(C=C1CO)C2OC(CO)C(O)C2,Training,1,0,100,0.4816935739348063,124.78000000000002,58.86510000000003,2.3494776591947035,535.9048215042735,258.23,-2.330399999999999
3329,3333,51-17-2,n1c[nH]c2ccccc12,Training,0,1,44,0.5583728365871126,28.68,36.09370000000001,2.954659790285104,280.89393676634353,118.13899999999997,1.5629
3330,3334,51-18-3,n1c(nc(nc1N2CC2)N3CC3)N4CC4,Training,1,0,78,0.6086466667292783,47.699999999999996,56.46600000000003,1.757274944692229,332.81137880567616,204.23699999999997,-0.6683999999999999
3331,3335,512-04-9,OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)CC6,Training,0,1,168,0.5157489370080627,38.69,117.70080000000009,1.2821987670487947,736.3902102956508,414.6300000000003,5.713900000000007
3332,3336,51230-49-0,o2c1ccccc1c3cc(ccc23)Cl,Training,1,0,68,0.531560836348283,13.14,58.730000000000025,2.584067409670167,609.8208026305191,202.64,4.239400000000002
3333,3337,512-56-1,O=P(OC)(OC)OC,Training,1,0,50,0.5489963488159847,44.760000000000005,28.633499999999987,3.7910098125875016,82.43699516085105,140.075,1.0337
3334,3338,51264-14-3,O=S(=O)(Nc4ccc(Nc2c3ccccc3(nc1ccccc12))c(OC)c4)C,Training,1,1,142,0.4877079254910788,80.32000000000001,113.99220000000003,1.8513672623370376,1232.8167960032904,393.4680000000002,4.511700000000003
3335,3339,51-28-5,O=[N+]([O-])c1ccc(O)c(c1)[N+](=O)[O-],Training,0,1,68,0.5485201907500785,106.51000000000002,41.41560000000001,3.267052212361692,375.28740254995904,184.10699999999997,1.2086
3336,3340,5131-58-8,O=[N+]([O-])c1ccc(N)cc1(N),Training,1,1,58,0.35337020873087255,95.17999999999999,41.9212,3.1960696621259195,297.87891172429886,153.141,0.7592000000000001
3337,3341,5131-60-2,Nc1ccc(c(N)c1)Cl,Training,1,1,48,0.5397866981817153,52.04,40.2768,3.1716780304409156,222.29788705001033,142.589,1.5044000000000002
3338,3342,51325-35-0,O=C(Nc1nc(nc(n1)c2oc(cc2)[N+](=O)[O-])NC(=O)C)C,Training,1,1,114,0.6249042894699809,153.15,72.7908,2.449523094605354,720.9309594040383,306.2380000000001,0.9565999999999998
3339,3343,51325-91-8,N#CC(C#N)=C1C=C(OC(=C1)C)C=Cc2ccc(cc2)N(C)C,Training,1,0,114,0.7938281060687961,60.050000000000004,90.98000000000003,2.241084700035079,778.5018595728167,303.36500000000007,3.9274600000000026
3340,3344,51330-27-9,O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O),Training,0,0,378,0.11207752572237996,294.97999999999996,230.55979999999926,1.075786230255625,1816.9190722572105,943.1340000000009,0.7046000000000054
3341,3345,513-31-5,C=C(CBr)Br,Training,1,1,30,0.5691327733202446,0.0,31.860999999999994,2.8473789230876716,40.1577218810798,199.873,2.2899000000000003
3342,3346,513-37-1,C(=C(C)C)Cl,Training,1,1,30,0.4276283312711025,0.0,25.28399999999999,3.1431973062780685,41.60964047443681,90.553,2.1489000000000003
3343,3347,5134-49-6,O=[N+]([O-])c1ccc(cc1)Cn3cnc2c(ncnc23)N,Training,1,1,100,0.5676015716085668,112.75999999999999,71.93380000000002,1.929969572514369,780.2468131635761,270.252,1.3649999999999998
3344,3348,51357-79-0,n2c1ccc(cc1c(N)s2)Cl,Training,1,1,56,0.6836020313289691,38.91,49.04240000000001,2.873085923423898,396.23994574764356,184.651,2.5319
3345,3349,51-36-5,O=C(O)c1cc(cc(c1)Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.186012533928303,276.2420897763861,191.01299999999998,2.6916
3346,3350,513-85-9,OC(C)C(O)C,Training,0,0,38,0.46574414882903137,40.46,23.361599999999992,2.9934972434784735,26.52932501298081,90.122,-0.252
3347,3351,513-88-2,O=C(C)C(Cl)Cl,Training,1,1,36,0.48593925516848924,17.07,26.174999999999997,3.2575861612334887,59.813537528125096,126.97,1.3791
3348,3352,514-10-3,O=C(O)C2(C)(CCCC3(C)(C1C(C=C(CC1)C(C)C)=CCC23)),Training,0,0,122,0.7602940324701217,37.3,89.53580000000005,1.9987472404856343,541.9104984355639,302.458,5.206200000000006
3349,3353,51410-44-7,OC(C=C)c1ccc(OC)cc1,Training,0,0,64,0.6913670468861387,29.46,48.15080000000003,2.8371449191351785,251.0460188386611,164.20399999999998,1.9145999999999999
3350,3354,51410-45-8,O(c1ccc(cc1)CC2OC2)C,Training,1,1,64,0.6332811819054802,21.759999999999998,46.43800000000003,2.0201505912672193,249.04601883866104,164.20399999999998,1.6365
3351,3355,51-43-4,Oc1ccc(cc1(O))C(O)CNC,Training,0,0,72,0.5101568892419974,72.72,48.658100000000026,2.8351682624881787,288.1883450849283,183.207,0.35059999999999997
3352,3356,51-44-5,O=C(O)c1ccc(c(c1)Cl)Cl,Training,0,0,58,0.7401842714593464,37.3,43.42130000000001,3.1515496683060507,296.492089776386,191.01299999999998,2.6916
3353,3357,51-45-6,n1c[nH]cc1CCN,Training,0,0,44,0.5600816350147322,54.7,31.346099999999996,2.500248651523409,133.39382807919944,111.14800000000002,-0.08910000000000007
3354,3358,51461-16-6,O=C1c3ccc(c(c3(C(=O)c2cccc(c12)[N+](=O)[O-]))[N+](=O)[O-])C,Training,1,1,114,0.5293567019387859,120.42000000000002,77.79480000000001,2.4037964809415615,931.8046121755008,312.237,2.5868200000000012
3355,3359,514-78-3,O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C,Training,0,0,224,0.2473057077041016,34.14,182.1719999999994,1.9272212337964902,1272.274143051059,564.8540000000003,10.963799999999988
3356,3360,51481-10-8,O=C3C(=CC4OC2C(O)CC(C)(C12(OC1))C4(CO)(C3(O)))C,Training,0,0,116,0.5458309652959041,99.52000000000001,70.36440000000003,1.9465996971042965,552.36709666319,296.31899999999996,-0.8377000000000003
3357,3361,51483-39-7,C(C(CCl)Br)Cl,Training,1,1,38,0.587950648137283,0.0,34.155,2.754184786037662,27.97416845103709,191.883,2.2275
3358,3362,51483-40-0,C(C(CBr)Cl)Br,Training,1,1,38,0.6457988588669854,0.0,37.22900000000001,2.754184786037662,27.97416845103709,236.334,2.3836000000000004
3359,3363,51489-62-4,O=CNc2ccc(Oc1ccc(cc1)Cl)cc2,Training,1,1,86,0.836921579541008,38.33,67.65470000000002,2.077563222249952,493.8328413567314,247.681,3.7006000000000023
3360,3364,515-46-8,O=S(=O)(OCC)c1ccccc1,Training,1,1,66,0.6702343643427895,43.370000000000005,45.25380000000003,2.9915745285024826,328.580422437888,186.23200000000003,1.4118000000000002
3361,3365,51568-18-4,O=C(O)CCC(=O)CC(=O)C,Training,0,0,62,0.5876092289516222,71.44,37.174800000000005,3.5346044713558102,182.87959510731497,158.153,0.3994000000000002
3362,3366,51576-10-4,O=C(OC24(C(=C)CC3(CCC1C(C(=O)O)(C)CCCC1(C)C3(CC2))(C4)))C,Training,0,0,144,0.5712455054068841,63.60000000000001,98.45280000000007,1.7123647788740266,683.629732496446,360.4940000000002,4.725800000000005
3363,3367,516-06-3,O=C(O)C(N)C(C)C,Training,0,0,48,0.5369765717084767,63.31999999999999,30.44919999999999,3.6376825478398387,90.42945954287094,117.148,0.054300000000000015
3364,3368,51630-58-1,N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3,Training,0,0,152,0.40052745192654815,59.31999999999999,116.43500000000002,1.7833639861151815,1026.2643155669198,419.90800000000013,6.679980000000005
3365,3369,51640-90-5,O=C2Oc1c(cccc1[N+](=O)[O-])c3ccccc23,Training,1,1,88,0.28396376553205804,73.35,66.64440000000003,2.621421564022806,835.1288097672251,241.20199999999997,2.854400000000001
3366,3370,5166-35-8,C=C(C)C(C)Cl,Training,1,1,36,0.35346826945707055,0.0,30.128999999999987,3.2575861612334887,54.95878455585175,104.58,2.1898
3367,3371,517-28-2,Oc4ccc2c(OCC3(O)(Cc1cc(O)c(O)cc1C23))c4(O),Training,0,1,114,0.46946133619296915,110.38000000000001,75.53500000000001,1.9681617222066563,799.7084198980604,302.28200000000004,1.3204999999999993
3368,3372,517-66-8,O(c3cc4c1c5OCOc5(cc2c1C(N(C)CC2)Cc4(cc3(OC))))C,Training,1,0,130,0.8403436400116808,40.16,93.88400000000004,1.8332801891017771,876.7303670871277,339.3910000000001,3.1846000000000023
3369,3373,51775-36-1,C2C1C(C(C(CCl)(C1(CCl)(CCl))C2(Cl)Cl)Cl)Cl,Training,0,0,100,0.5989283783718174,0.0,78.85200000000003,2.6254264846871034,313.77627414196525,379.3689999999999,5.097800000000002
3370,3374,517-82-8,O=C1C(O)=C(C(=O)c2c(O)c(O)c(O)c(O)c12)CC,Training,1,1,100,0.37915206749021796,135.29,61.70800000000002,2.9179584633215834,654.7771244168509,266.205,1.1100999999999999
3371,3375,51787-42-9,n2c1c4ccccc4(ccc1c(c3cc(cc(c23)C)C)C),Training,1,1,102,0.3052358705913932,12.89,90.96600000000005,2.303426903467229,1012.4969221981513,271.36299999999994,5.466460000000004
3372,3376,51787-75-8,O=[N+]([O-])c1ccc(cc1)c2ccc(cc2(N))[N+](=O)[O-],Training,1,1,96,0.5169085847143471,112.30000000000001,69.59920000000001,2.4146140925871658,652.5241136328642,259.221,2.7522
3373,3377,51-79-6,O=C(OCC)N,Training,1,1,36,0.4950193943469449,52.32,21.2094,2.8312571099313644,52.75488750216347,89.09400000000001,0.10160000000000013
3374,3378,518-28-5,O=C3OCC4C(O)c1cc5OCOc5(cc1C(c2cc(OC)c(OC)c(OC)c2)C34),Training,0,0,158,0.762917321090077,92.68000000000002,103.40480000000005,1.7415109606075292,991.4325050884056,414.41000000000014,2.4092000000000002
3375,3379,51856-71-4,O=[N+]([O-])c2cc(N=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-])c(c(c2)[N+](=O)[O-])C,Training,1,1,150,0.29410764436349107,210.99,94.35100000000003,2.7365583786759635,1075.9919181937478,406.26700000000017,3.8619400000000024
3376,3380,51857-25-1,O=[N+]([O-])c2cc(N=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-])cc(c2C)[N+](=O)[O-],Training,1,1,150,0.29410764436349107,210.99,94.35100000000001,2.705533882213521,1040.7419181937476,406.26700000000017,3.8619400000000024
3377,3381,51868-46-3,O=C(Nc2cc(c(OC)cc2(N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-]))N(CC=C)CC=C)C,Training,1,1,178,0.1651341361294137,152.57000000000002,131.53150000000005,2.679815590931317,1172.8291848119884,533.3390000000002,5.826300000000005
3378,3382,518-75-2,O=C(O)C=2C(=O)C(=C1C(=COC(C)C1C)C=2(O))C,Training,0,1,96,0.6921211569723766,83.83,62.79160000000002,2.666558902363449,535.5848579389813,250.25,1.721
3379,3383,518-82-1,O=C1c3cc(O)cc(O)c3(C(=O)c2c(O)cc(cc12)C),Training,1,1,100,0.5794952297659434,94.83,69.48040000000002,2.3956753300539084,725.8362617815494,270.23999999999995,1.8872199999999995
3380,3384,518-83-2,O=C1c3ccccc3(C(=O)c2c(O)cc(O)cc12),Training,1,1,88,0.628686275140444,74.60000000000001,63.07860000000002,2.3734300485217066,700.9353339687136,240.21399999999997,1.8732
3381,3385,519-23-3,n1ccc3c(c1)c(c2c4ccccc4([nH]c2c3C))C,Training,1,1,92,0.48641016175890156,28.68,80.57970000000003,2.3940166704541754,932.1144172463221,246.313,4.4861400000000025
3382,3386,51938-12-6,O=NN(CCC)CCCCO,Training,1,1,66,0.345113828794939,52.900000000000006,43.97880000000002,3.276059486028382,98.4413633679148,160.21699999999998,1.1523
3383,3387,51938-13-7,O=NN(CCCO)CCCC,Training,1,1,66,0.4487382699621953,52.900000000000006,43.97880000000002,3.326343011048127,90.44136336791479,160.21699999999998,1.1523
3384,3388,51938-14-8,O=NN(CCO)CCCC,Training,1,1,60,0.44436151355199593,52.900000000000006,39.3618,3.294531737146327,87.81700155456724,146.19,0.7622000000000002
3385,3389,51938-15-9,O=NN(CC(=O)C)CCCC,Training,1,1,64,0.4328794402231208,49.74,42.957000000000015,3.572873194657778,136.40226335060703,158.20099999999996,1.3589
3386,3390,51938-16-0,O=NN(C)CCCCO,Training,1,1,54,0.3338548904917275,52.900000000000006,34.74479999999999,2.96362233860398,77.35824643629124,132.163,0.37210000000000004
3387,3391,51938-21-7,O=NN(CCC(=O)OC)CCCC,Training,1,1,76,0.3433681276096825,58.97,48.909000000000034,3.5836316094366345,161.46812888559398,188.22699999999995,1.3330000000000002
3388,3392,51940-44-4,O=C(O)C1=CN(c2nc(ncc2(C1(=O)))N3CCNCC3)CC,Training,1,1,116,0.8175614911237251,100.34999999999998,81.51400000000004,2.168642932607111,779.8773504105488,303.3220000000001,-0.08080000000000043
3389,3393,519-73-3,c1ccc(cc1)C(c2ccccc2)c3ccccc3,Training,0,1,92,0.5766946529262025,0.0,80.27100000000004,2.1210106325672244,518.0619248819434,244.337,4.866800000000003
3390,3394,520-18-3,O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccc(O)cc3,Training,1,0,106,0.5458513994143424,111.13000000000001,74.5792,2.372496567253774,892.6662849554008,286.239,2.2824
3391,3395,52021-61-1,O=CC(c1c(O)cc2C(=O)c3cc(O)cc(O)c3(C(=O)c2(c1(O))))CCOC(=O)C,Training,1,1,150,0.36780414950123663,158.42999999999998,96.46320000000001,2.145177354779921,1068.3520481818016,400.3390000000002,1.5201000000000002
3392,3396,520-26-3,O=C4c5c(O)cc(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))cc5(OC(c3ccc(OC)c(O)c3)C4),Training,0,0,236,0.18471660959332944,234.28999999999996,140.69889999999987,1.3039965777101092,1319.3038683813043,610.565,-1.1565999999999983
3393,3397,520-36-5,O=C1C=C(Oc2cc(O)cc(O)c12)c3ccc(O)cc3,Training,0,0,100,0.6318329361180623,90.9,72.9144,2.2893972855172384,846.5071386809369,270.24,2.5768000000000004
3394,3398,5208-87-7,OC(C=C)c1ccc2OCOc2(c1),Training,0,0,68,0.6994079741077596,38.69,47.72180000000002,2.3524412898356597,332.941785033144,178.18699999999995,1.6346999999999998
3395,3399,52101-36-7,O=C(OC)c2occ(c1ccccc1)c2c3ccccc3,Training,0,0,104,0.6664844877560786,39.44,80.91950000000003,2.2276669500505815,742.6493206498059,278.307,4.400200000000003
3396,3400,52101-39-0,O=C(OC)c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-],Training,1,1,120,0.4057427471675923,82.58,87.57390000000004,2.3858621225093963,884.5324062461585,323.3040000000001,4.308400000000003
3397,3401,52101-40-3,O=C(O)c2oc(c(c1ccccc1)c2c3ccccc3)[N+](=O)[O-],Training,1,1,114,0.5749184684892814,93.58,83.19370000000004,2.3973483113047727,796.7592018021443,309.27700000000004,4.220000000000002
3398,3402,52101-49-2,O=C(c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-])C,Training,1,1,114,0.39675448761241267,73.35,86.23890000000004,2.397348311304773,794.7970605518752,307.30500000000006,4.724400000000003
3399,3403,521-61-9,O=C1c3cc(OC)cc(O)c3(C(=O)c2c(O)cc(cc12)C),Training,1,1,106,0.7152891518907434,83.83,74.36760000000001,2.3549050297571577,804.8000144600138,284.267,2.19022
3400,3404,5216-25-1,c1cc(ccc1C(Cl)(Cl)Cl)Cl,Training,1,1,60,0.5863837162361379,0.0,50.689000000000014,2.9937547882599267,233.61264077829026,229.921,4.1667000000000005
3401,3405,52171-92-3,c1ccc2c(c1)ccc3c4cccc(c4(cc(c23)C))C,Training,1,1,96,0.3506276823536388,0.0,88.43400000000004,2.3466866445131025,961.5588177778452,256.34799999999996,5.763040000000004
3402,3406,52171-93-4,c1ccc2c(c1)ccc3c2c(cc4C(=CCCc34)C)C,Training,1,1,98,0.45691495226328493,0.0,88.16300000000004,2.2222257425995773,865.9703844666501,258.3639999999999,5.650920000000004
3403,3407,522-06-5,n3c1occc1c(OC)c4cc2OCOc2c(OC)c34,Training,1,1,102,0.7150183629602055,62.95000000000002,70.74200000000003,2.215035747931778,823.3939822009802,273.24399999999997,2.7269000000000005
3404,3408,5221-17-0,O=CC(CBr)Br,Training,1,1,36,0.5023033260596614,17.07,32.57299999999999,2.964900494759056,46.05785641096993,215.87199999999999,1.3437000000000001
3405,3409,522-19-0,n2c1occc1c(OC)c3cc(OC)cc(OC)c23,Training,1,1,98,0.7233029923217835,53.72000000000001,71.17100000000003,2.493704983058673,747.8655179598607,259.26099999999997,3.006800000000001
3406,3410,522-40-7,O=P(O)(O)Oc1ccc(cc1)C(=C(c2ccc(OP(=O)(O)O)cc2)CC)CC,Training,0,0,152,0.36003057372735503,133.52,105.62420000000003,2.3636459174187197,845.5628890667955,428.3140000000002,4.360400000000004
3407,3411,52-24-4,N1(CC1)P(N2CC2)(N3CC3)=S,Training,1,1,62,0.46137951425618995,9.03,49.004000000000026,1.8804038385945931,193.94279476994834,189.224,0.15769999999999995
3408,3412,52253-69-7,n1c(N)scc1c2ccccc2,Training,1,1,60,0.7241864001811394,38.91,51.96240000000002,2.4450102492957595,367.02737763608667,176.244,2.3923000000000005
3409,3413,52278-77-0,O=C1N=C(N)C(O)=CN1C2OC(CO)C(O)C2,Training,0,0,94,0.4802262886143675,130.83,56.193800000000024,2.303204355201901,474.18939694009214,243.219,-1.8282000000000003
3410,3414,52-28-8,OC1C=CC5C4N(C)CCC25(c3c(OC12)c(OC)ccc3C4),Training,0,0,116,0.7981444096668123,41.93000000000001,82.46380000000005,1.8223654238415254,685.154996148535,299.37,1.5011
3411,3415,52315-07-8,N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3cccc(Oc2ccccc2)c3,Training,0,0,144,0.528046798102563,59.31999999999999,107.95400000000001,1.7214814947399868,930.2980937199306,416.3040000000001,6.177980000000004
3412,3416,5234-06-0,O(c1ccc2ccccc2(c1))CC3OC3,Training,1,1,76,0.710252706783344,21.759999999999998,59.183000000000035,1.8437262717839542,474.67457689149603,200.23699999999997,2.617400000000001
3413,3417,523-44-4,O=S(=O)(O)c3ccc(N=Nc1ccc(O)c2ccccc12)cc3,Training,0,0,116,0.5554519797011201,99.32000000000001,86.04540000000003,1.9613364621231897,996.2689010836858,328.34900000000005,4.207500000000002
3414,3418,5234-68-4,O=C(Nc1ccccc1)C2=C(OCCS2)C,Training,0,0,84,0.8559831331205644,38.33,66.18170000000002,2.086650443821241,414.28675391292165,235.30799999999994,2.620000000000001
3415,3419,523-50-2,O=C1Oc3c(C=C1)ccc2occc23,Training,0,0,68,0.5064832269036607,43.35,52.25600000000003,2.663927212435105,660.6550392395076,186.16599999999997,2.5392
3416,3420,523-66-0,n2c1occc1c(OC)c3ccc(OC)cc23,Training,1,1,86,0.6771853338301166,44.49000000000001,64.61900000000003,2.441555810165683,687.5040859577507,229.23499999999999,2.9982000000000015
3417,3421,52411-33-3,Nc1ccccc1SCCSc2ccccc2(N),Training,1,1,94,0.49610929309911184,52.04,83.15680000000003,1.8028948073136344,467.1521076077537,276.43,3.735400000000002
3418,3422,524-15-2,n2c1occc1c(OC)c3cccc(OC)c23,Training,1,1,86,0.6771853338301166,44.49000000000001,64.61900000000003,2.5283147875446965,687.5040859577507,229.23499999999999,2.9982000000000015
3419,3423,524-42-5,O=C2C=Cc1ccccc1C2(=O),Training,1,1,58,0.5355314188299348,34.14,44.81350000000001,2.6667846897543606,388.5799823181129,158.15599999999998,1.4652
3420,3424,524-89-0,n2c1occc1c(OC)c3cc4OCOc4(cc23),Training,1,1,90,0.6573224965357671,53.72000000000001,64.19000000000003,2.1749265756847262,762.3574940271345,243.21799999999996,2.7183
3421,3425,525-03-1,NC2c3ccccc3(c1ccccc12),Training,0,1,68,0.6640481151028949,26.02,57.90840000000002,2.358276060638899,442.59916570517765,181.238,2.7151000000000005
3422,3426,52-51-7,O=[N+]([O-])C(CO)(CO)Br,Training,0,1,54,0.2738439535871248,83.60000000000001,32.82399999999999,4.090340515801205,112.38037532843026,199.988,-0.6610999999999998
3423,3428,52-52-8,O=C(O)C1(N)(CCCC1),Training,0,1,52,0.5363410307840556,63.31999999999999,33.02219999999999,2.6129569939582904,127.01955000865388,129.15900000000002,0.3424999999999998
3424,3429,52547-00-9,n1c(cc(N)s1)C,Training,1,1,38,0.5468471344875042,38.91,31.263399999999997,3.04200276740729,141.97833347799207,114.173,1.03372
3425,3430,52559-52-1,O=C(Nc1c(cccc1CC)CC)CO,Training,1,0,82,0.789753789655315,49.33,60.913500000000035,3.045860492693432,325.22539782717354,207.27299999999994,1.7422
3426,3431,525-64-4,Nc2ccc3c1ccc(N)cc1Cc3(c2),Training,1,1,74,0.5423945314090068,52.04,63.50880000000001,2.2373239495935215,494.72737105105637,196.25299999999996,2.422200000000001
3427,3432,525-66-6,OC(COc1cccc2ccccc12)CNC(C)C,Training,0,0,102,0.8375057924076361,41.49,78.58850000000005,1.9779417823071141,519.6427894422643,259.349,2.5775000000000006
3428,3433,52671-42-8,O=Nc2ccc(Oc1ccccc1)cc2,Training,1,1,74,0.7033934625199948,38.66,58.41300000000003,2.146108592777894,436.9391154828053,199.209,3.876800000000002
3429,3434,526-73-8,c1cc(c(c(c1)C)C)C,Training,1,0,48,0.4933927122974484,0.0,40.65300000000001,3.2478347337367026,191.0283370413565,120.19499999999996,2.611860000000001
3430,3435,52-67-5,O=C(O)C(N)C(C)(C)S,Training,1,0,54,0.4880905977699923,63.31999999999999,38.676200000000016,4.040215640745235,118.61662740247263,149.215,0.1066999999999999
3431,3436,526-75-0,Oc1cccc(c1C)C,Training,0,0,48,0.5577043959706656,20.23,37.5808,3.2478347337367026,195.55766205433733,122.16699999999999,2.0090399999999997
3432,3437,527-17-3,O=C1C(=C(C(=O)C(=C1C)C)C)C,Training,0,0,64,0.5115397541290054,34.14,46.76200000000002,3.3164522117132207,267.7477422648033,164.20399999999998,1.811
3433,3438,52744-22-6,O=C1c4cccc(O)c4(C(=O)c2c(O)c3c(c(O)c12)CC(O)(C(=O)C)CC3(O)),Training,1,1,144,0.3877140379882496,152.35999999999999,93.655,2.0472819266601667,1100.1150266788648,384.34000000000015,0.8784999999999996
3434,3439,52748-31-9,O1C=CC2OC2(C=C1),Training,0,0,42,0.43028249593392814,21.759999999999998,28.02599999999999,2.1678262299034907,132.6075250475963,110.11199999999998,0.8113999999999999
3435,3440,52748-34-2,O=CC1C=COC=C1,Training,0,0,42,0.4677584112054395,26.3,28.91899999999999,2.5410444491043886,123.46396159818461,110.11199999999998,0.8591
3436,3441,5275-46-7,O=NC([N+](=O)[O-])(C)C,Training,1,1,46,0.30502862135081404,72.57,26.868399999999994,4.116934295168134,119.69694286392863,118.09199999999998,0.7656
3437,3442,527-61-7,O=C1C=C(C(=O)C(=C1)C)C,Training,0,0,52,0.4659417707377386,34.14,37.528000000000006,3.051228729159755,232.43115658409945,136.14999999999998,1.0308
3438,3443,527-62-8,Oc1c(N)cc(cc1Cl)Cl,Training,0,1,54,0.47237564629030737,46.25,42.53920000000001,3.310532874722407,238.91988337222992,178.01799999999997,2.2812
3439,3444,527-85-5,O=C(N)c1ccccc1C,Training,0,0,52,0.6150947811524278,43.09,39.69690000000002,3.1529414466808685,255.1894333808838,135.16599999999997,1.09392
3440,3445,52819-96-2,O=C4Oc2c(c(OC)cc1OC3OC=CC3(c12))C5=C4C(=O)CC5(O),Training,1,1,122,0.7970358644058295,95.2,80.32530000000003,1.9554494299452598,1000.3917482730516,328.27600000000007,1.7673999999999999
3441,3446,528-29-0,O=[N+]([O-])c1ccccc1[N+](=O)[O-],Training,1,1,62,0.49411926294389913,86.28,39.75080000000001,3.2670761957037717,303.0748996548373,168.10799999999995,1.503
3442,3447,528-45-0,O=C(O)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,78,0.5923677440348533,123.58000000000001,46.7101,3.3963489782409875,454.7936738455577,212.11699999999996,1.2011999999999998
3443,3448,528-53-0,Oc1cc(O)c2cc(O)c([o+]c2(c1))c3cc(O)c(O)c(O)c3,Training,0,0,112,0.3005071373309243,132.68,76.0458,2.29469560096145,879.016930626118,303.246,2.6144999999999996
3444,3449,52-86-8,O=C(c1ccc(F)cc1)CCCN3CCC(O)(c2ccc(cc2)Cl)CC3,Training,0,0,138,0.759345285057915,40.540000000000006,100.98730000000003,1.444579210133206,737.611323693879,375.8710000000001,4.425600000000004
3445,3450,528-75-6,O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,72,0.4114749481334959,103.35,45.1383,3.3438914542931713,414.5412232724884,196.11799999999997,1.3155000000000001
3446,3451,529-19-1,N#Cc1ccccc1C,Training,0,0,44,0.5085022668084197,23.79,35.894000000000005,3.1993264386267954,244.98970244066405,117.15099999999997,1.8667
3447,3452,529-20-4,O=Cc1ccccc1C,Training,0,0,46,0.5163635148900696,17.07,36.566500000000005,3.1479791300397526,215.56254955650078,120.15099999999997,1.80752
3448,3453,529-49-7,O=C1c3cc(O)ccc3(Oc2cc(O)cc(O)c12),Training,1,1,90,0.5263727712755552,90.9,64.98440000000002,2.6114191107086504,832.0093942884614,244.20199999999997,2.063
3449,3454,5296-38-8,O(c1ccc(cc1)Cc2ccccc2)CC3OC3,Training,1,1,92,0.7491608895896618,21.759999999999998,70.92500000000004,1.5938919196861527,486.265226919435,240.302,3.0550000000000015
3450,3455,53-03-2,O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CCC2(O)(C(=O)CO)))))(C),Training,1,0,140,0.784833280255696,91.67,94.04860000000004,1.7605370426078075,764.3631263188779,358.4340000000001,1.7657999999999998
3451,3456,53043-28-0,O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC=12)C,Training,1,0,90,0.4940595850221863,83.83000000000001,57.652600000000014,2.6905168750127437,493.0253777754103,236.22299999999996,-0.0056000000000004935
3452,3457,530-50-7,NN(c1ccccc1)c2ccccc2,Training,0,0,70,0.5740139627192796,29.259999999999998,59.21040000000003,2.2962461305928525,344.08118783729265,184.242,2.6984000000000012
3453,3458,530-62-1,O=C(n1cncc1)n2cncc2,Training,0,1,60,0.5694494056446111,52.71,40.646000000000015,2.339063253730274,325.7815386057552,162.152,0.5959999999999999
3454,3459,5306-96-7,Nc1ccc(N)c(c1C)C,Training,0,1,54,0.5304587915173817,52.04,44.74080000000001,3.3421538077705133,226.6796583765568,136.198,1.46784
3455,3460,5307-00-6,O(c1cc(N)c(cc1(N))C)C,Training,0,1,60,0.5935957489158801,61.269999999999996,46.55580000000001,3.2058276203237264,271.03972257956417,152.197,1.16802
3456,3461,5307-14-2,O=[N+]([O-])c1cc(N)ccc1(N),Training,1,1,58,0.35337020873087255,95.17999999999999,41.9212,3.232208870305491,297.87891172429886,153.141,0.7592000000000001
3457,3462,530-75-6,O=C(O)c2ccccc2(OC(=O)c1ccccc1(OC(=O)C)),Training,0,0,112,0.6890062124965186,89.9,76.11080000000004,2.3077517616581544,734.9208195249171,300.2660000000001,2.529300000000001
3458,3463,530-78-9,O=C(O)c2ccccc2(Nc1cccc(c1)C(F)(F)F),Training,0,0,104,0.8882248174804238,49.33,68.12800000000001,2.337930511639871,638.3112969345251,281.23299999999995,4.147200000000001
3459,3464,53175-28-3,O=CC(=CC)Cl,Training,1,1,34,0.3623771436727785,17.07,25.673999999999992,3.5040318284625833,75.61727061434749,104.536,1.3279
3460,3465,531-75-9,O=C2Oc3cc(O)c(OC1OC(CO)C(O)C(O)C1(O))cc3(C=C2),Training,0,1,130,0.42851483868319096,149.82,78.54400000000001,1.8940464156872356,784.0986552582978,340.28400000000005,-1.3227000000000013
3461,3466,531-82-8,O=C(Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-])C,Training,1,1,88,0.6678077786262938,98.27000000000001,60.774100000000004,2.2374365110007863,574.3128940666095,253.23899999999998,2.2697000000000003
3462,3467,531-85-1,Nc1ccc(cc1)c2ccc(N)cc2,Training,1,1,70,0.6689223545715061,52.04,60.70280000000001,2.396509039726096,371.5796467381504,184.242,2.518
3463,3468,53198-46-2,O=NN(C)C(OC(=O)C)c1ccccc1,Training,1,0,80,0.3277555215776399,58.970000000000006,54.50700000000003,2.9019700014137535,339.7805543891172,208.217,1.8615
3464,3469,53219-95-7,O=C(O)CCC(=O)Nc1cc(cc(c1)Cl)Cl,Training,0,0,86,0.8761989385400376,66.39999999999999,61.96150000000002,2.587170229787586,400.275210841485,262.092,2.7967000000000013
3465,3470,532-27-4,O=C(c1ccccc1)CCl,Training,0,1,52,0.4711758525933405,17.07,41.492500000000014,2.8526279288191443,217.9590174505521,154.59599999999998,2.1081000000000003
3466,3471,5326-87-4,O=C(Nc1ccccc1)CBr,Training,0,0,58,0.7493593854458711,29.1,48.86570000000002,2.57930229200732,235.10719092921434,214.06199999999995,2.02
3467,3472,532-82-1,N(=Nc1ccc(N)cc1(N))c2ccccc2,Training,1,1,80,0.5916277966742379,76.75999999999999,65.88480000000001,2.2421519865382917,505.682139382656,212.256,3.266400000000001
3468,3473,5329-15-7,O=C(Nc1ccc(N)cc1(OC))C,Training,1,1,70,0.6727266657928148,64.35000000000001,51.71010000000002,2.9861756521836407,323.3907822709721,180.20699999999997,1.2358
3469,3474,5329-87-3,O=[N+]([O-])c2ccc3c1ccccc1CCc3(c2),Training,1,1,84,0.5513299482933861,43.14,65.94040000000003,2.178430140133262,604.9212469901295,225.24699999999996,3.360400000000002
3470,3475,5332-73-0,O(C)CCCN,Training,0,0,38,0.49312039230134647,35.25,25.547399999999996,2.3390923149762908,19.509775004326936,89.13800000000002,-0.01839999999999986
3471,3476,53330-03-3,O=C(O)C(N)CSC(=O)NCCCl,Training,1,1,76,0.5777135512112358,92.41999999999999,52.187900000000006,3.5160984977280547,190.7181776248383,226.685,0.07990000000000036
3472,3477,533-30-2,n1csc2cc(N)ccc12,Training,1,0,50,0.58218565873613,38.91,44.03240000000001,2.860781632079712,353.1335934262615,150.206,1.8785
3473,3478,533-31-3,Oc1ccc2OCOc2(c1),Training,0,0,52,0.5834330941778786,38.69,34.229800000000004,2.5226248626113557,257.0281739221536,138.122,1.1209
3474,3479,53340-16-2,N1=C4C=CC(C=C4(Oc2cc(N)c3ccccc3(c12)))=[N+](CC)CC,Training,1,0,120,0.2663613341463539,55.059999999999995,98.90040000000005,2.101840136399002,1088.9239324788148,318.40000000000015,3.480000000000002
3475,3480,533-73-3,Oc1ccc(O)c(O)c1,Training,1,0,48,0.3557004899606234,60.69,31.436399999999995,3.1716780304409156,219.54299954784685,126.11099999999998,0.8033999999999999
3476,3481,534-07-6,O=C(CCl)CCl,Training,1,1,36,0.5060148575034207,17.07,26.446999999999996,2.98816088213427,46.75488750216347,126.97000000000001,1.0331000000000001
3477,3482,534-22-5,o1cccc1C,Training,0,0,32,0.4628605847396023,13.14,23.44499999999999,3.049648321313926,107.4988650600484,82.102,1.5880200000000002
3478,3483,53-43-0,O=C2CCC3C4CC=C1CC(O)CCC1(C)C4(CCC23(C)),Training,0,0,116,0.6868426969908572,37.3,82.71680000000005,1.6923546593637233,507.69574308017087,288.43100000000004,3.8792000000000035
3479,3484,5343-65-7,O=C(Nc1ccc(cc1)C)CBr,Training,0,0,64,0.7730046811248167,29.1,53.60270000000002,2.644931667068772,268.36195376207496,228.08899999999994,2.3284200000000004
3480,3485,5344-87-6,O=C(Nc1ccccc1)C(C(C)(C)C)Br,Training,0,1,82,0.8193902162152636,29.1,67.24170000000004,2.6478398185659806,329.2253978271735,270.16999999999996,3.434700000000002
3481,3486,534-52-1,O=[N+]([O-])c1cc(c(O)c(c1)C)[N+](=O)[O-],Training,0,0,74,0.5720654169940127,106.51000000000002,46.15260000000001,3.4275044779343173,414.78633577032497,198.134,1.5170199999999998
3482,3487,53473-85-1,n2cc1cc(N)ccc1s2,Training,1,1,50,0.58218565873613,38.91,44.0324,2.860781632079712,353.1335934262615,150.206,1.8784999999999998
3483,3488,53478-38-9,O=S(=O)(Nc1ccc(cc1)Nc3c4ccccc4(nc2ccccc23))C,Training,1,1,130,0.5236877711028346,71.09,107.44020000000002,1.7829242901987126,1148.8774291432667,363.4420000000001,4.5031000000000025
3484,3489,53499-68-6,O=C(N(c2ccc(N=Nc1ccc(cc1)NC)cc2)C)C,Training,1,1,108,0.8572088211128207,57.06,85.69070000000004,2.081890691733669,632.3314817687708,282.34700000000004,4.126400000000002
3485,3490,535-11-5,O=C(OCC)C(C)Br,Training,1,1,48,0.4740866782166641,26.3,35.022,3.329150037184473,80.49785513558373,181.029,1.3329
3486,3491,53527-28-9,O=CC2=CCC3C4(C)(CCC1C(C)(C)CCCC1(C)C4(CC(OC(=O)C)C3(C)(C2(C=O)))),Training,0,0,172,0.4374774234743459,60.440000000000005,120.1460000000001,1.8534222876682998,812.0540745849213,428.61300000000017,5.537300000000005
3487,3492,53552-01-5,O=CNc2ccc(Oc1ccc(cc1Cl)Cl)cc2,Training,1,1,92,0.8462500682640565,38.33,72.66470000000002,2.151992586092112,555.417744186994,282.126,4.354000000000002
3488,3493,535-80-8,O=C(O)c1cccc(c1)Cl,Training,0,0,52,0.675780363757627,37.3,38.41130000000001,3.069899265759275,257.53794892648057,156.56799999999998,2.0382
3489,3494,536-33-4,n1ccc(cc1CC)C(N)=S,Training,0,0,58,0.6725460532160716,38.91,49.502400000000016,3.00588921891474,270.54949758389114,166.24899999999997,1.2782
3490,3495,536-90-3,O(c1cccc(N)c1)C,Training,1,1,48,0.5706913849970715,35.25,37.406400000000005,2.936866102336592,197.86256853719752,123.155,1.2774
3491,3496,53693-66-6,c1cc(ccc1c2ccc(cc2)N(CC)CC)c3ccc(cc3)N(CC)CC,Training,1,0,146,0.4332423903475475,6.48,124.43600000000008,1.7607958073309544,765.9444820470173,372.5560000000001,6.713000000000007
3492,3497,53693-67-7,Nc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(N)cc4,Training,0,1,126,0.4609036898837224,52.04,111.57480000000001,1.5731166480786358,910.7647883303563,336.4380000000001,5.852000000000004
3493,3498,53693-68-8,c1cc(ccc1c2ccc(cc2)c3ccc(cc3)N(CC)CC)c4ccc(cc4)N(CC)CC,Training,0,1,174,0.25361089598449005,6.48,149.87199999999976,1.4708421098271367,1052.8771153851312,448.6540000000003,8.380000000000006
3494,3499,53-70-3,c1ccc5c(c1)ccc4cc3c(ccc2ccccc23)cc45,Training,1,1,102,0.23019675559525438,0.0,96.46600000000004,2.0194254860819045,1070.7978172121288,278.354,6.299400000000003
3495,3500,53716-49-7,O=C(O)C(c1ccc3c(c1)[nH]c2ccc(cc23)Cl)C,Training,0,1,96,0.7364039910992084,53.089999999999996,76.86550000000003,2.2432169557830854,791.2908570767097,273.71900000000005,4.162600000000002
3496,3501,53737-95-4,O1C=CC2c3ccccc3(OC12),Training,1,1,60,0.5777656460365975,18.46,43.82400000000003,2.142948892947355,343.4467454636433,160.17199999999997,2.0326
3497,3502,53757-28-1,O=[N+]([O-])c1oc(cc1)c2ncsc2,Training,1,1,66,0.5454825071155637,69.17,46.47040000000002,2.386117509806487,420.63934263790065,196.18699999999998,2.3113
3498,3503,53757-29-2,O=[N+]([O-])c1oc(cc1)c2nc(C)sc2,Training,1,1,72,0.5639258570775536,69.17,51.20740000000002,2.3789367851448926,474.394700670178,210.21399999999997,2.619720000000001
3499,3504,53757-30-5,O=CNc2nc(C=Cc1oc(cc1)[N+](=O)[O-])cs2,Training,1,1,92,0.5080641019134162,98.27000000000001,66.09110000000001,2.083459229756768,601.7945842101661,265.25,2.383000000000001
3500,3505,537-92-8,O=C(Nc1cccc(c1)C)C,Training,0,1,58,0.6492858960302428,29.1,45.48270000000002,2.790931451480763,268.0201725709103,149.19299999999996,1.95342
3501,3506,53797-18-5,O=C2c4cccc(O)c4(C(=O)c3c(OC1OC(CO)C(O)C(O)C1(O))cccc23),Training,1,1,152,0.3842963946125415,153.75,95.809,1.7391999653734134,983.9123205330154,402.355,-0.6537000000000006
3502,3507,5381-78-2,O=[N+]([O-])c2ccc1c(ncn1C)c2,Training,0,1,66,0.48924458617392336,60.96,47.368400000000015,2.6972319726965024,475.1939168291226,177.163,1.4814999999999998
3503,3508,5381-79-3,O=[N+]([O-])c1ccc2ncn(c2(c1))C,Training,1,1,66,0.48924458617392336,60.96,47.36840000000002,2.724812383846014,475.1939168291226,177.16299999999998,1.4814999999999998
3504,3509,538-23-8,O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,Training,1,0,194,0.09026518387328009,78.9,131.92600000000004,4.367407054130715,461.0032508161705,470.6910000000005,7.0661000000000085
3505,3510,538-41-0,N(=Nc1ccc(N)cc1)c2ccc(N)cc2,Training,1,1,80,0.5916277966742379,76.75999999999999,65.88480000000001,2.145171926717264,437.932139382656,212.256,3.266400000000001
3506,3511,5385-75-1,c1ccc3c(c1)cc4c2ccccc2c5c6ccccc6(cc3c45),Training,1,1,110,0.21382716694563916,0.0,103.39000000000003,2.007900821276399,1291.9954058134356,302.37600000000003,6.793600000000003
3507,3512,53-86-1,O=C(O)Cc3c1cc(OC)ccc1n(C(=O)c2ccc(cc2)Cl)c3C,Training,0,0,128,0.7678065120522065,68.53,95.74730000000002,2.2323717333782787,973.2479304430422,357.7930000000001,3.9273200000000035
3508,3513,538-74-9,c1ccc(cc1)CSCc2ccccc2,Training,0,1,76,0.7374218696001749,0.0,67.88300000000004,1.8095807579695855,341.09815896246135,214.333,4.120000000000003
3509,3514,538-75-0,C(=NC1CCCCC1)=NC2CCCCC2,Training,0,0,84,0.6134805030612402,24.72,63.60900000000005,1.7724612352891178,206.92050794163038,206.33299999999997,3.825700000000003
3510,3515,5392-40-5,O=CC=C(C)CCC=C(C)C,Training,0,0,62,0.34370646240024516,17.07,48.48600000000003,3.625759660368785,171.3117986128446,152.237,2.878000000000001
3511,3516,53940-49-1,Oc1ccc(cc1(OC))CC2OC2,Training,1,1,70,0.7135951695115432,41.99,48.10280000000003,2.158767704922831,305.03820984224546,180.20299999999997,1.3420999999999998
3512,3517,53-94-1,ONc2ccc3c1ccccc1Cc3(c2),Training,1,1,74,0.587484920120555,32.26,60.09320000000002,2.1818027616860505,519.69444448744,197.23699999999997,3.0589000000000013
3513,3518,53950-62-2,O=CN(O)c1ccc(c(c1)Cl)Cl,Training,0,0,64,0.4578985252667222,40.540000000000006,46.79150000000001,3.0381059024067825,303.4578919800297,206.028,2.3454000000000006
3514,3519,53-95-2,O=C(N(O)c2ccc3c1ccccc1Cc3(c2))C,Training,1,1,90,0.5235519120251784,40.540000000000006,69.63050000000003,2.058450680301562,634.1407700417452,239.27399999999997,2.999900000000002
3515,3520,53956-04-0,O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(C))))))C(O)C(O)C7(O),Training,0,0,326,0.17121034762756882,267.03999999999996,199.43839999999946,1.1738525001509732,1731.1441342741448,822.9419999999999,2.245600000000002
3516,3521,5397-37-5,O=[N+]([O-])c1ccc3c(c1)c2ccccc2C3,Training,1,1,78,0.4580063651015218,43.14,61.33840000000003,2.2203264139998535,590.2365074060834,211.21999999999997,3.1660000000000013
3517,3522,540-49-8,C(=CBr)Br,Training,1,1,24,0.5435004110474422,0.0,26.993999999999996,2.549193338482967,19.219280948873624,185.846,2.2474
3518,3523,540-51-2,OCCBr,Training,1,1,26,0.5017509953790179,20.23,20.879799999999996,1.9747448713915894,8.0,124.965,0.3736
3519,3524,5405-41-4,O=C(OCC)CC(O)C,Training,0,0,54,0.5623769753174953,46.53,32.930799999999984,3.2711920488970017,88.30376252379817,132.159,0.3204000000000001
3520,3525,5405-53-8,O=[N+]([O-])c2ccc3c1ccc(cc1Cc3(c2))[N+](=O)[O-],Training,1,1,94,0.520386281365871,86.28,67.99280000000002,2.1011972719451757,663.0783106971865,256.217,3.074200000000001
3521,3526,540-80-7,O=NOC(C)(C)C,Training,1,1,42,0.372158403692473,38.66,26.63299999999999,3.336809769016681,64.58027134782354,103.121,1.4829
3522,3527,54083-22-6,O=C(NN=C(C)C3(O)(Cc1c(O)c4C(=O)c5cccc(OC)c5(C(=O)c4(c(O)c1C(OC2OC(C)C(O)C(N)C2)C3))))c6ccccc6,Training,1,1,246,0.1017247369344972,210.23,166.6787999999997,1.455501021314744,1797.484009810674,645.6650000000001,2.2458
3523,3528,5408-55-9,O=[N+]([O-])c3ccc2c(oc1ccc(cc12)[N+](=O)[O-])c3,Training,1,1,94,0.5175755189960696,99.42,67.0288,2.3299192806751465,836.618584993866,258.18899999999996,3.402400000000001
3524,3529,5410-97-9,O=[N+]([O-])c3ccc2c(oc1ccccc12)c3,Training,1,1,78,0.4588339118278573,56.28,60.374400000000016,2.409407788086353,699.6227880794761,213.192,3.494200000000001
3525,3530,54-11-5,n1cccc(c1)C2N(C)CCC2,Training,0,0,64,0.6261518225795568,16.130000000000003,48.84200000000003,2.1945916577858466,245.27530899395387,162.23599999999996,1.8483
3526,3531,5412-25-9,O=P(O)(OCC(CBr)Br)OCC(CBr)Br,Training,1,1,92,0.4123883731140621,55.760000000000005,74.74730000000002,3.8135223466218973,199.30857514984194,497.7400000000001,3.4368000000000016
3527,3532,54150-69-5,O(c1ccc(N)c(OC)c1)C,Training,1,1,60,0.650857113073011,44.480000000000004,43.95840000000001,3.021543291114781,247.8474159248874,153.181,1.286
3528,3533,541-59-3,O=C1C=CC(=O)N1,Training,1,1,36,0.40202799341337114,46.17,22.2897,2.759543614305127,131.76878450632645,97.07300000000001,-0.8010000000000002
3529,3534,54-16-0,O=C(O)Cc2c[nH]c1ccc(O)cc12,Training,0,0,72,0.6730115735644503,73.32,51.30330000000002,2.5494126737496963,487.0728097407957,191.186,1.5006
3530,3535,541-73-1,c1cc(cc(c1)Cl)Cl,Training,0,0,42,0.5285863388321962,0.0,36.46200000000001,3.077660437970554,166.38833891467198,147.004,2.9934000000000003
3531,3536,5417-50-5,O=C(Nc1cnc2ccccc2(c1))C,Training,0,1,70,0.741315224108568,41.99,56.04670000000002,2.4574956097268665,479.42615539699864,186.214,2.1932
3532,3537,5418-93-9,n1c(N)[nH]c2ccc(cc12)Cl,Training,0,1,56,0.6288112834438336,54.699999999999996,45.5161,2.8159631541870422,393.4850582454801,167.59899999999996,1.7984999999999998
3533,3538,542-02-9,n1c(nc(nc1N)C)N,Training,0,0,48,0.4801759172022822,90.71,33.388799999999996,3.165670309917317,169.72019968705186,125.13500000000002,-0.6555800000000003
3534,3539,5422-34-4,O=C(NCCO)C(O)C,Training,1,1,54,0.4374582005328141,69.56,31.77629999999999,3.275479121279178,92.2038970536883,133.147,-1.5243000000000002
3535,3540,54235-20-0,O=[N+]([O-])c4c(O)cc3c1ccccc1c2cccc4(c23),Training,1,1,96,0.4150764441232693,63.370000000000005,76.69720000000002,2.2630208855439107,899.6077278045394,263.252,4.101000000000002
3536,3541,542-56-3,O=NOCC(C)C,Training,1,1,42,0.3990486740455806,38.66,26.584999999999987,2.8099823316091586,53.65148445440323,103.121,1.3404
3537,3542,542-85-8,C(=NCC)=S,Training,0,1,28,0.3444821787350851,12.36,25.566999999999993,2.9339686496662654,53.91340299823497,87.14699999999999,1.1091
3538,3543,54292-59-0,OCCN(c2ccc(N=Nc1cnccc1)cc2)CCO,Training,0,0,110,0.7651049704515837,81.31,81.23960000000004,2.05614616510202,551.6461175004911,286.33500000000004,2.288
3539,3544,54292-61-4,OCCN(c2ccc(N=Nc1cnccc1)c(c2)C)CCO,Training,0,0,116,0.7700865763216961,81.31,85.97660000000005,2.1658797830782106,610.7978004740407,300.3620000000001,2.5964200000000006
3540,3545,54292-63-6,n2cccc(N=Nc1ccc(cc1)N(CC)CC)c2,Training,0,0,98,0.7444284538071325,40.85,78.41600000000004,2.0863390793582033,515.6016547805535,254.337,4.343200000000004
3541,3546,54-31-9,O=C(O)c2cc(c(cc2(NCc1occc1))Cl)S(=O)(=O)N,Training,0,0,112,0.768936392874182,122.62999999999998,75.81920000000002,2.406625749127726,771.1955159056121,330.749,1.8907000000000003
3542,3547,54357-08-3,O=[N+]([O-])c1ccc2cc(ccc2(c1))C,Training,1,1,70,0.5082749800477625,43.14,55.33940000000002,2.672415665122394,505.61373284730047,187.19799999999998,3.056420000000001
3543,3548,543-67-9,O=NOCCC,Training,1,1,36,0.2947241080331184,38.66,22.037999999999993,2.488403771876112,37.774437510817336,89.09400000000001,1.0944
3544,3549,5437-38-7,O=C(O)c1cccc(c1[N+](=O)[O-])C,Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.427344204506424,372.4068180287228,181.14699999999996,1.6014199999999998
3545,3550,544-16-1,O=NOCCCC,Training,1,1,42,0.3068770515611316,38.66,26.654999999999987,2.558780869327957,46.954453363209694,103.12100000000001,1.4845
3546,3551,5443-49-2,O=CC(=Cc1ccccc1)Br,Training,1,1,56,0.5423590537409061,17.07,49.41000000000002,2.8717118913324144,264.15103906059477,211.05799999999996,2.6213000000000006
3547,3552,54455-37-7,O=C1c2ccc(cc2(C(=O)N1CCl))[N+](=O)[O-],Training,1,1,82,0.25716559494543073,80.52,54.3164,2.557307326044616,514.2304913339291,240.60199999999998,1.3871
3548,3553,544-63-8,O=C(O)CCCCCCCCCCCCC,Training,0,0,96,0.48835050387044804,37.3,68.71380000000005,2.9047075575882766,154.8143311431168,228.37599999999992,4.772100000000005
3549,3554,5447-11-0,O=C(O)C(NC(=O)COc1cc(c(cc1Cl)Cl)Cl)CCSC,Training,0,0,122,0.6701502801145082,75.63000000000001,89.53250000000004,2.581621409016786,556.3318942078622,386.68400000000014,3.3481000000000023
3550,3555,54484-90-1,O=C2c1ccccc1Sc3c(ccc(NCC[N+]([O-])(CC)CC)c23)CO,Training,1,1,138,0.3770064313443027,72.39,109.58990000000006,2.0598989863700923,979.854988063836,372.4900000000002,3.6733000000000033
3551,3556,54484-91-2,[O-][N+](CC)(CC)CCn4nc2c1ccc(cc1Sc3c2c4(ccc3CO))Cl,Training,1,1,142,0.3751636107998659,61.11,109.80120000000004,1.8589515802615648,1014.1197377963093,403.9350000000002,4.668000000000005
3552,3557,545-06-2,N#CC(Cl)(Cl)Cl,Training,1,1,34,0.47630585255168656,23.79,25.903,3.552734354515761,75.77443751081735,144.388,1.88018
3553,3558,54522-52-0,OCC9OC(OCC(C)CCC7(OC)(OC6CC5C8CC=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O),Training,0,0,426,0.08461476261515977,335.06,253.5535999999991,0.8540534472883232,1916.6892356138167,1063.2380000000005,-1.325599999999987
3554,3559,54522-53-1,OCC9OC(OCC(C)CCC7(OC)(OC6CC5C8CC=C4CC(OC3OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O),Training,0,0,432,0.07197330806463023,355.29,254.96539999999914,0.8714634063916726,1933.4017392978608,1079.2370000000005,-2.3531999999999775
3555,3560,54556-98-8,O=C(OC1CCN(C)CC1)C(OCCC)(c2ccccc2)c3ccccc3,Training,0,0,144,0.6937242687137711,38.769999999999996,106.51800000000006,1.9808883190442803,669.4180239904894,367.48900000000003,3.994200000000003
3556,3561,54567-09-8,N#Cc2cc(ccc2(N=Nc1ccc(cc1)N(CCO)CCO))[N+](=O)[O-],Training,1,1,134,0.4243543877580249,135.35000000000002,94.81400000000005,2.18233542265848,824.0371457768737,355.3540000000001,2.6728800000000015
3557,3562,5460-35-5,O=C1C=C(N)c2ccccc2(C1(=O)),Training,1,1,64,0.5887544550264427,60.160000000000004,47.943900000000006,2.7179085954703854,432.3058156581232,173.171,0.7516000000000002
3558,3563,54607-64-6,O=C(O)c3occ(c1ccccc1)c3(c2ccccc2),Training,0,0,98,0.7663509153336601,50.44,76.53930000000003,2.2488026153738145,727.4413879838897,264.28000000000003,4.3118000000000025
3559,3564,5461-85-8,O=NN(C(=N)N[N+](=O)[O-])CC(C)C,Training,1,1,74,0.21757457205237504,111.69,45.19580000000002,4.147959187921841,216.2153978634197,189.17499999999998,0.3418699999999999
3560,3565,5464-79-9,n1c(N)sc2cccc(OC)c12,Training,1,1,62,0.7285742310609612,48.14,50.58440000000002,2.7795504276400855,410.3501069254241,180.23199999999997,1.8871
3561,3566,5466-84-2,O=C1OC(=O)c2cc(ccc12)[N+](=O)[O-],Training,1,1,70,0.2860042006820723,86.51,42.8424,2.6076190147194995,464.79948506711423,193.11399999999998,0.9054
3562,3567,546-80-5,O=C1CC2(CC2(C1C))(C(C)C),Training,0,0,62,0.5629498098503591,17.07,44.16600000000002,2.1958602485706944,206.91831683475922,152.23699999999997,2.2576
3563,3568,546-88-3,O=C(NO)C,Training,1,0,30,0.30133300938287955,49.33,15.603200000000001,2.8473789230876716,42.91260938324327,75.06700000000001,-0.4883000000000004
3564,3569,5470-37-1,O=C(O)C3NC(c2[nH]c1ccccc1c2C3)C,Training,0,0,88,0.6998696580235105,65.12,64.97720000000001,2.1624135563929454,588.1170294749016,230.267,1.8277999999999999
3565,3570,54755-20-3,O=[N+]([O-])c2cccc1cc(ccc12)C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.812393942338178,505.61373284730047,187.19799999999998,3.056420000000002
3566,3571,54755-21-4,O=[N+]([O-])c2cccc1ccc(cc12)C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.8378456171703186,505.61373284730047,187.19799999999998,3.056420000000001
3567,3572,54779-53-2,n1ccc3c(c1)c(c2c4cc(N)ccc4([nH]c2c3C))C,Training,1,1,98,0.46874198219962515,54.699999999999996,84.99210000000002,2.36267537609087,979.9468244572546,261.328,4.068340000000002
3568,3573,548-04-9,O=C6c4c(O)cc(O)c5c3c(O)cc(O)c2C(=O)c1c(O)cc(c8c1c(c23)c(c45)c7c6c(O)cc(c78)C)C,Training,0,0,184,0.12334985710311229,155.51999999999998,145.73079999999996,2.0405098646612037,2170.3277618166508,504.45000000000033,5.081040000000005
3569,3574,548-08-3,O1c2cc5c4c(c2(OC1))c3ccccc3CC4N(C)CC5,Training,1,1,106,0.7391114968524691,21.700000000000003,80.78000000000004,1.8868458818214673,753.1238129946599,279.33900000000006,3.1674000000000015
3570,3575,54818-87-0,O=C(Nc1ccc(cc1)Sc2ccccc2)C,Training,1,1,86,0.8880837443868741,29.1,71.31070000000004,2.0575731487016373,493.39047628592255,243.331,3.7962000000000016
3571,3576,54827-17-7,Nc1c(cc(cc1C)c2cc(c(N)c(c2)C)C)C,Training,0,1,94,0.745745380185508,52.04,79.65080000000002,2.6251820660536573,510.979404881328,240.34999999999997,3.751680000000002
3572,3577,548-39-0,O=C1C=Cc3cccc2cccc1c23,Training,1,0,66,0.6085776212523801,17.07,57.31250000000003,2.580421183633286,559.2073132354759,180.206,3.0493000000000015
3573,3579,54-85-3,O=C(NN)c1ccncc1,Training,1,0,52,0.3165786787720106,68.01,35.89060000000001,2.8526279288191434,221.69435494406167,137.142,-0.3149000000000006
3574,3580,548-62-9,c1cc(ccc1C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C)N(C)C,Training,0,0,144,0.7332076636758533,9.49,122.9554000000001,2.119467952339443,878.3574784099058,372.5360000000001,4.4596000000000044
3575,3581,548-83-4,O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccccc3,Training,0,1,100,0.6318329361180623,90.9,72.91440000000001,2.4223981940327755,849.5071386809369,270.24,2.5768000000000004
3576,3582,54-88-6,N(=Nc1ccc(cc1C)N(C)C)c2ccccc2,Training,1,1,92,0.7257720205006495,27.96,76.12400000000004,2.224061909056803,544.9201015887004,239.322,4.476420000000004
3577,3583,548-93-6,O=C(O)c1cccc(O)c1(N),Training,0,0,58,0.4087158551274257,83.55,39.478500000000004,3.2735808215375433,295.7372022742226,153.13699999999997,0.6726000000000001
3578,3584,54897-62-0,O=NN(CC)CCCCO,Training,1,1,60,0.34174777052994204,52.900000000000006,39.3618,3.1679027035920226,87.81700155456724,146.19,0.7622
3579,3585,54897-63-1,O=NN(CC)CCCC(=O)O,Training,1,1,64,0.4616754523959022,69.97,39.9118,3.352100642263436,137.78908529851986,160.173,0.8545
3580,3586,54-91-1,O=C(N1CCN(C(=O)CCBr)CC1)CCBr,Training,1,0,92,0.7114345138310304,40.620000000000005,69.98200000000003,2.3310803559126754,227.2035843944632,356.05800000000005,1.2271999999999996
3581,3587,549-38-2,c1ccc4c(c1)ccc2c4(ccc3c2CCC3C),Training,1,0,88,0.4760844529937002,0.0,78.19000000000004,2.168996800234936,752.4217263416098,232.32599999999994,5.0427000000000035
3582,3588,5496-41-3,n1c([nH]c(c1c2ccccc2)c3ccccc3)c4ccc(OC)c(OC)c4,Training,1,1,134,0.5186920819154915,47.14,107.99970000000003,1.8732247579428014,983.6836304505065,356.4250000000001,5.427900000000004
3583,3589,55022-75-8,N1=NC2C4OC4(C1C3OC23),Training,0,0,52,0.4327604703872395,49.78,29.75399999999999,1.9299842386388306,201.90231543328292,138.12599999999998,-0.2622000000000002
3584,3590,55028-70-1,O=C(O)CCCC=CCC1C(=O)CC(O)C1(C=CC(O)(C)CCCCC),Training,0,0,148,0.36197844659331074,94.83,101.76040000000006,2.5764381586883953,506.53082627612275,366.4980000000003,3.641200000000002
3585,3591,550-60-7,O=[N+]([O-])c2c(O)ccc1ccccc12,Training,1,1,70,0.5531393182934673,63.370000000000005,52.267200000000024,2.8951601769882984,507.69331220127367,189.17,2.4536
3586,3592,55090-44-3,O=NN(C)CCCCCCCCCCCC,Training,1,1,96,0.27932834868186057,32.67,70.26900000000006,2.956180043340342,150.86802026667735,228.3799999999999,4.520500000000005
3587,3593,551-06-4,C(=Nc1cccc2ccccc12)=S,Training,1,1,62,0.48837238667997585,12.36,58.63400000000002,2.8237536172818247,478.91919040655375,185.25099999999998,3.5741000000000014
3588,3594,55-18-5,O=NN(CC)CC,Training,1,1,42,0.39323038799175813,32.67,28.715999999999987,3.1646093088392386,51.65148445440323,102.137,1.0096
3589,3595,551-88-2,O=[N+]([O-])C(CC)CC,Training,0,0,48,0.4144660847371366,43.14,31.364399999999986,3.5208600674451374,78.49785513558373,117.14800000000001,1.4517
3590,3596,551-92-8,O=[N+]([O-])c1cnc(n1C)C,Training,1,1,54,0.42548187352350386,60.96,34.599399999999996,3.1737923196144764,265.8568215166631,141.13,0.63672
3591,3597,55-21-0,O=C(N)c1ccccc1,Training,0,0,46,0.5859367170668043,43.09,34.95990000000001,2.981454614041131,205.415952604261,121.13899999999995,0.7855000000000001
3592,3598,552-16-9,O=C(O)c1ccccc1[N+](=O)[O-],Training,1,1,62,0.5311522869582356,80.44,40.05570000000001,3.2670761957037717,300.933190204761,167.11999999999995,1.293
3593,3599,5522-43-0,O=[N+]([O-])c4ccc1ccc2cccc3ccc4(c1c23),Training,1,1,90,0.282303256286246,43.14,76.80040000000004,2.381198790112986,927.5168646967957,247.253,4.492200000000002
3594,3600,552-30-7,O=C(O)c1ccc2C(=O)OC(=O)c2(c1),Training,0,0,70,0.5226781971464655,80.66999999999999,43.1473,2.6076190147194995,460.2701600541334,192.12599999999998,0.6954
3595,3601,55256-49-0,O=C1c5c(O)cccc5(Oc2cc3OC4OC=CC4(c3(c(O)c12))),Training,0,1,114,0.6205866466698432,89.13000000000001,80.70160000000003,1.9534942343587078,1078.0568386656842,310.261,2.7034000000000016
3596,3602,55256-53-6,O=C1c5c(O)ccc(c5(Oc2cc3OC4OC=CC4(O)(c3(c(O)c12))))CCC(O)(C)C,Training,1,1,156,0.48307622820961443,129.59,106.47620000000003,1.7984480795689064,1296.9473633516327,412.3940000000002,2.5108999999999995
3597,3603,55256-55-8,O=C2c5c(O)ccc(c5(Oc3cc1OC4OC=CC4(c1c(OC)c23)))CCC(O)(C)C,Training,1,1,156,0.632835255260703,98.36000000000001,110.20760000000006,1.7994875017837455,1262.9865578175352,410.42200000000025,3.709900000000002
3598,3604,55256-57-0,O=C1c5c(O)ccc(c5(Oc2cc3OC4OC=CC4(c3(c(O)c12))))CCC(O)(C)C,Training,1,1,150,0.5821797165614799,109.36000000000001,105.32040000000005,1.7775968939290043,1246.4516271319897,396.3950000000002,3.406900000000002
3599,3605,55256-58-1,O=C2c5c(Oc3cc1OC4OC=CC4(c1c(OC)c23))ccc(c5(OC))Cl,Training,1,1,132,0.6341489733780293,67.13000000000001,95.48600000000003,1.9510309432026796,1162.5913300165657,372.7600000000001,3.9628000000000023
3600,3606,552-89-6,O=Cc1ccccc1[N+](=O)[O-],Training,1,1,56,0.36439360856037717,60.209999999999994,38.48390000000001,3.223906041284385,295.4920897763861,151.12099999999998,1.4073
3601,3607,55302-96-0,Oc1cc(ccc1C)NCCO,Training,0,1,66,0.6316172775540567,52.489999999999995,48.41930000000003,2.686708199076686,260.70548992551977,167.20799999999997,1.1048199999999997
3602,3608,55380-34-2,O=NN1CC(N(N=O)C(C)C1)C,Training,1,1,68,0.5761366238694804,65.34,43.92600000000003,2.619457106337186,174.38689879982144,172.188,0.7438
3603,3609,553-97-9,O=C1C=CC(=O)C(=C1)C,Training,0,0,46,0.44168670357001333,34.14,32.91099999999999,2.9474749819283015,221.0706500473138,122.12299999999999,0.6406999999999999
3604,3610,554-00-7,Nc1ccc(cc1Cl)Cl,Training,1,0,48,0.5825188519698148,26.02,40.87440000000001,3.1716780304409156,222.29788705001033,162.019,2.5756000000000006
3605,3611,55400-87-8,O2C3c7ccccc7(c1cc5c(cc1C23)c4ccccc4C6OC56),Training,1,1,114,0.5282377197487117,25.06,90.44800000000002,1.5528671060005543,966.3356068503193,310.35200000000003,5.272600000000003
3606,3612,55400-88-9,O5C6c1cccc3c1c2c(cccc2C4OC34)C56,Training,1,1,86,0.6504522854807568,25.06,65.01200000000003,1.8604577366717405,617.8719739408582,234.254,3.6056000000000017
3607,3613,554-14-3,c1cc(C)sc1,Training,0,0,32,0.4656159934955298,0.0,29.055999999999994,3.049648321313926,107.4988650600484,98.16999999999997,2.05652
3608,3614,55446-27-0,O=C4Oc2c(c(OC)cc1OC3OC=CC3(c12))C5=C4C(O)CC5(O),Training,1,1,124,0.7666312890309566,98.36000000000001,80.95460000000003,1.9372900612738635,957.7910004173652,330.29200000000003,1.6180999999999999
3609,3615,55481-88-4,O=C(OC)c2c(O)c3ccccc3(c1OC(C=Cc12)(C)C),Training,1,1,108,0.8140432422542219,55.760000000000005,80.69330000000004,2.4347103786637447,771.9440367651966,284.31100000000004,3.516200000000002
3610,3616,554-84-7,O=[N+]([O-])c1cccc(O)c1,Training,1,0,52,0.47072821158342537,63.370000000000005,34.76120000000001,3.069899265759275,258.9247708743934,139.10999999999999,1.3004
3611,3617,555-03-3,O=[N+]([O-])c1cccc(OC)c1,Training,0,1,58,0.4786228959968397,52.370000000000005,39.64840000000002,3.0058892189147386,272.1431256273244,153.13699999999997,1.6034000000000002
3612,3618,555-16-8,O=Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,56,0.36439360856037717,60.209999999999994,38.48390000000001,3.0008866459978685,278.2420897763861,151.12099999999998,1.4073
3613,3619,55520-40-6,O=C(O)C(N)Cc1ccc(O)cc1,Training,0,0,70,0.6277204469356521,83.55,47.42200000000002,2.641763904889644,294.23305328030176,181.191,0.3465999999999995
3614,3620,55-55-0,Oc1ccc(cc1)NC,Training,1,1,48,0.5535554805775342,32.26,37.65350000000001,2.8815558776461367,180.61256853719752,123.15499999999999,1.4338999999999997
3615,3621,55556-85-9,O=NN1CCCC(O)C1,Training,1,1,52,0.5129291486704721,52.900000000000006,32.60879999999999,2.310570132500946,107.13111721021242,130.147,0.12450000000000011
3616,3622,55556-88-2,O=NN1CC(N(N=O)CC1C)C,Training,1,1,68,0.5761366238694804,65.34,43.92600000000003,2.6023299133983055,166.3868987998214,172.188,0.7438
3617,3623,55556-91-7,O=NN1CCC(=O)CC1,Training,1,1,50,0.4780452254188568,49.74,31.608999999999988,2.3372734121311263,124.919684538544,128.131,0.3327000000000001
3618,3624,55556-92-8,O=NN1CC=CCC1,Training,1,1,44,0.3731138272637754,32.67,31.12499999999999,2.3714157955008353,110.99629734317608,112.13199999999999,0.9297000000000001
3619,3625,55556-93-9,O=NN1CCC(O)CC1,Training,1,1,52,0.5129291486704721,52.900000000000006,32.60879999999999,2.255115324010933,99.13111721021241,130.147,0.1245
3620,3626,55556-94-0,O=NN1CCN(N=O)C(C)C1,Training,1,1,62,0.543875950085329,65.34,39.33100000000001,2.462637994593921,162.56140738249672,158.161,0.35530000000000006
3621,3627,55557-00-1,O=NN1CCN(N=O)CCC1,Training,1,1,62,0.5439313331874185,65.34,39.35300000000001,2.37680428815629,135.417843933085,158.16099999999997,0.3569
3622,3628,55557-02-3,O=NN1CC(=CCC1)C(=O)OC,Training,1,1,66,0.44624448861201876,58.97,42.084000000000024,2.603743990106882,224.69137808670268,170.16799999999998,0.4729000000000001
3623,3629,555-66-8,O=C(C=CCCCCC)CCc1ccc(O)c(OC)c1,Training,1,0,110,0.5467007292152948,46.53,81.26880000000006,2.368944934104219,449.548380464488,276.37600000000003,4.039000000000003
3624,3630,555-68-0,O=C(O)C=Cc1cccc(c1)[N+](=O)[O-],Training,1,1,72,0.4496141808784356,80.44,49.766200000000005,2.9426029305752923,397.55335715415833,193.158,1.6925999999999999
3625,3631,5557-27-7,O=C1c3c(O)ccc(OC)c3(Oc2cc(OC)cc(OC)c12),Training,1,1,114,0.7494239594994165,78.13000000000001,81.31080000000004,2.5749668125232548,925.446615834498,302.28200000000004,2.6776
3626,3632,555-77-1,N(CCCl)(CCCl)CCCl,Training,0,1,62,0.5984788119935431,3.24,48.60000000000003,3.29508211630496,55.74860596185444,204.528,2.0048
3627,3633,555-84-0,O=C2NCCN2(N=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,84,0.459692001760722,100.98,53.0611,2.0507091679266773,452.6457168551664,224.17600000000002,0.5468999999999999
3628,3634,55610-00-9,O=C2Nc3cc1ccccc1c4c5OCOc5(cc2c34),Training,1,1,96,0.6330005007217929,47.56,75.53020000000004,2.1275268999431116,930.042344628715,263.25199999999995,3.2874000000000008
3629,3635,556-18-3,O=Cc1ccc(N)cc1,Training,0,0,46,0.44596064831142723,43.09,36.2419,3.0097819477866,202.66106510209755,121.13899999999998,1.0813
3630,3636,55621-29-9,O=NN(CCCC)CC(O)CC,Training,1,1,72,0.4702364275801728,52.900000000000006,48.573800000000034,3.5855468180969425,119.62548782626678,174.244,1.5408
3631,3637,55-63-0,O=[N+]([O-])OCC(O[N+](=O)[O-])CO[N+](=O)[O-],Training,1,0,86,0.373165924670519,157.11,37.76020000000001,3.9922055468289934,234.98712426015686,227.08499999999998,-1.0200999999999996
3632,3638,55691-69-5,O=[N+]([O-])c4ccc2c1ccccc1c3ccc(c4(c23))[N+](=O)[O-],Training,1,1,106,0.4067617049069634,86.28,81.68680000000003,2.258002478257131,919.0975196627454,292.25,4.303600000000002
3633,3639,55706-57-5,O=C(O)c2cc(cc1cccnc12)C,Training,0,0,70,0.7443559645680746,50.19,53.43930000000001,2.8657325704443615,505.61373284730047,187.19799999999998,2.2414199999999997
3634,3640,557-11-9,O=C(N)NCC=C,Training,1,0,40,0.4653272991451617,55.120000000000005,27.783099999999997,2.9670528832697767,79.75898006442378,100.121,-0.1593
3635,3641,557-30-2,ON=CC=NO,Training,0,0,34,0.2669575407249227,65.18,20.557,3.071212650007494,57.94833690207419,88.066,-0.09360000000000007
3636,3642,557-48-2,O=CC=CCCC=CCC,Training,0,0,56,0.24672536421663133,17.07,43.86900000000002,3.11409266486537,122.68995593589281,138.21,2.4879000000000007
3637,3643,557-61-9,OCCCCCCCCCCCCCCCCCCCCCCCCCCCC,Training,0,0,176,0.14054875541054765,20.23,132.80180000000007,2.9667713115344823,237.039436157914,410.77100000000036,10.141199999999996
3638,3644,557-91-5,CC(Br)Br,Training,0,1,26,0.5102737206435131,0.0,27.315999999999995,2.3237900077244498,8.75488750216347,187.862,2.1222
3639,3645,55792-21-7,O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCCCCC),Training,0,0,146,0.5584141822154451,50.8,105.95770000000007,1.6735024681624393,515.7325831402242,362.5140000000003,5.070200000000005
3640,3646,55-80-1,N(=Nc1cccc(c1)C)c2ccc(cc2)N(C)C,Training,1,1,92,0.7257720205006495,27.96,76.12400000000004,2.136611707509363,541.9201015887005,239.322,4.476420000000004
3641,3647,55804-66-5,O=C1Oc2c(C=C1C(=O)OCC)cc4c3c2CCCN3CCC4,Training,0,1,120,0.6299759517991378,59.75000000000001,87.29550000000005,1.95708212947852,850.2008999338879,313.35300000000007,2.6685000000000008
3642,3648,5581-32-8,OCC(O)COc1ccc(cc1)C(c2ccc(OCC(O)CO)cc2)(C)C,Training,0,1,148,0.5012769260871283,99.38000000000001,102.18720000000005,2.0366143727302046,621.3229495316178,376.4490000000002,1.4764999999999997
3643,3649,55-86-7,N(C)(CCCl)CCCl,Training,1,1,50,0.555740070043485,3.24,38.93700000000001,2.9196126414385533,43.693328434369654,156.056,1.3958
3644,3650,55898-15-2,O(c2cc5c3c(cc1cc4OCOc4(cc1c3(c2(OC))))N(C)CC5)C,Training,0,1,128,0.6665071939123058,40.160000000000004,97.65500000000007,2.015769763037164,1027.786072101085,337.3750000000001,3.731200000000002
3645,3651,55936-76-0,O=C(OC)c2ccc(N=Nc1ccc(cc1)N(OC(=O)C)C)cc2,Training,1,1,124,0.4738096640424357,80.56,88.56850000000004,2.036230729231312,739.4359011144531,327.34000000000003,3.802900000000003
3646,3652,55936-77-1,O=C(ON(c2ccc(N=Nc1ccccc1)cc2)C)C,Training,1,1,102,0.6219574671394772,54.26,77.22900000000004,2.0486855376856674,594.2755078276397,269.30400000000003,4.016300000000003
3647,3653,55-98-1,O=S(=O)(OCCCCOS(=O)(=O)C)C,Training,1,1,86,0.453312740145793,86.74000000000001,50.82560000000003,3.4084654000021937,304.51801900399903,246.30599999999998,-0.2809999999999997
3648,3654,5598-13-0,n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl,Training,0,0,90,0.6201560740988898,40.58,68.19800000000002,3.0637668536422646,437.130381956355,322.53700000000003,3.9379000000000017
3649,3655,5598-15-2,O=P(Oc1nc(c(cc1Cl)Cl)Cl)(OCC)OCC,Training,0,0,102,0.5618002527963618,57.650000000000006,70.75350000000003,3.0061251833761427,461.37112437881393,334.5230000000002,4.601700000000002
3650,3656,55984-51-5,O=NN(C)CC(=O)C,Training,1,1,46,0.3903277706504761,49.74,29.105999999999987,3.3784163699764536,102.2114326716684,116.11999999999999,0.1886
3651,3657,56-05-3,n1c(nc(cc1Cl)Cl)N,Training,0,0,48,0.5886371447422314,51.8,36.4644,3.165670309917317,174.5749526593252,163.99499999999998,1.3656
3652,3658,56183-12-1,OC4c3cccc2ccc1cccc(c1c23)C4(O),Training,0,0,88,0.5887893889724674,40.46,71.37360000000002,2.359231064311487,709.7479180477756,236.26999999999998,3.0734000000000017
3653,3659,56183-24-5,OC3c4ccccc4(c2ccc1ccccc1c2C3(O)),Training,0,0,98,0.6497155282679522,40.46,79.30360000000003,2.136738276255657,807.3773254778289,262.308,3.5872000000000024
3654,3660,56-18-8,NCCCNCCCN,Training,0,0,56,0.416527485911045,64.07,40.212500000000006,2.595082706793886,41.567631415296866,131.22299999999998,-0.7263999999999986
3655,3661,56211-40-6,O=C(NC(C)C)NS(=O)(=O)c2cnccc2(Nc1cccc(c1)C),Training,0,0,128,0.7708144759661694,100.19000000000001,92.68790000000003,2.2883466603467544,834.721096902533,348.42800000000005,2.5299200000000006
3656,3662,56222-35-6,O=NN1CCC(O)C1,Training,1,1,46,0.47980834656750654,52.900000000000006,27.99179999999999,2.3167167127314605,96.03910001730776,116.11999999999999,-0.26560000000000006
3657,3663,5623-11-0,O=C(O)c1c(N)cccc1(NC(=O)C),Training,1,1,74,0.6102668511712604,92.41999999999999,52.11740000000001,3.2083792987844033,387.6434985601214,194.19,0.9254
3658,3664,56257-59-1,O=C6c5c(O)ccc4c2ccc(O)c3C(=O)C1OC1C(c23)C(O)(c45)CC6,Training,1,1,130,0.6273820821741297,107.36,88.40140000000002,1.8036949046268314,1070.4564695055874,350.32600000000014,1.9897999999999996
3659,3665,56299-00-4,O=CC4(OC34(C(=O)C=C2C1OC1C(OC(=O)C)C(C)C2(C)C3))(C),Training,1,0,124,0.42799438350022306,85.5,77.47800000000004,1.7401381974294092,667.9947432985094,320.3410000000001,0.9672999999999994
3660,3666,563-04-2,O=P(Oc1cccc(c1)C)(Oc2cccc(c2)C)Oc3cccc(c3)C,Training,0,0,134,0.48200363092194987,44.760000000000005,103.02750000000005,1.922794749427274,829.5625787062976,368.36900000000014,6.256760000000005
3661,3667,563-12-2,O(CC)P(OCC)(=S)SCSP(OCC)(OCC)=S,Training,0,0,116,0.34347389826428293,36.92,95.12300000000005,4.359571541268355,279.3414689864336,384.4870000000002,5.005300000000004
3662,3668,56316-37-1,O=NN(CCC)CCCC(=O)O,Training,1,1,70,0.46539535032348195,69.97,44.52880000000002,3.4361030881556247,149.58691465459873,174.2,1.2446000000000002
3663,3669,5632-47-3,O=NN1CCNCC1,Training,1,1,46,0.47162525923597565,44.7,30.237699999999993,2.2166579722077144,79.35260810785708,115.13600000000001,-0.42700000000000005
3664,3670,5633-20-5,O=C(OCC#CCN(CC)CC)C(O)(c1ccccc1)C2CCCCC2,Training,0,0,142,0.6005702926906202,49.769999999999996,103.43680000000006,2.0565547506887887,609.2696852458507,357.4940000000002,3.342900000000002
3665,3671,56341-08-3,FC(F)(F)c1cc(cc(c1(N))Cl)C(O)CNC(C)(C)C,Training,0,0,114,0.7503125443072508,58.28,73.58190000000003,3.0493416941611864,483.730216961499,310.74700000000007,3.3625000000000016
3666,3672,563-41-7,O=C(N)NN,Training,0,0,30,0.18646929432832585,81.14,16.9065,2.8473789230876716,42.1577218810798,75.071,-1.4716
3667,3673,56355-17-0,O=C(O)C(c2ccc(Oc1nccs1)cc2)C,Training,0,0,88,0.9039409784041448,59.42,64.68080000000003,2.1027689714723516,492.9791099020906,249.29100000000003,3.1235000000000017
3668,3674,56362-05-1,O=[N+]([O-])c1ccc(cc1(OP(=O)(OCC)NC(C)CC))C,Training,0,1,118,0.4452625337011343,90.7,80.58260000000004,3.112387649797255,549.3631990060858,316.29400000000004,3.814720000000002
3669,3675,56-40-6,O=C(O)CN,Training,0,0,30,0.42117088793654706,63.31999999999999,16.6902,2.8473789230876716,42.91260938324327,75.06700000000001,-0.9702999999999999
3670,3676,56413-75-3,O=[N+]([O-])c1ccccc1(NN),Training,1,1,58,0.3751167479723402,81.19,40.90650000000001,3.121219318886156,274.2848350774007,153.14099999999996,0.8803999999999998
3671,3677,56438-59-6,O(c1ccc(cc1)CCC2OC2)C,Training,1,1,70,0.6578682089248313,21.759999999999998,51.055000000000035,1.8800615756519445,261.92369729722583,178.231,2.0266
3672,3678,56-49-5,c1ccc5c(c1)ccc3c5(cc2ccc(c4c2c3CC4)C),Training,1,0,100,0.28942743473511123,0.0,91.10500000000005,2.07952095199302,1038.130433495046,268.3589999999999,5.553220000000004
3673,3679,565-20-8,O=C(Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2)C,Training,0,0,104,0.8466863071601987,89.26,77.05190000000003,2.344260332870976,720.0192623873418,290.344,2.0599999999999996
3674,3680,56525-92-9,n1nc(OC)c2cccnc2(c1),Training,0,0,60,0.626400015282235,47.900000000000006,43.885000000000026,2.7909670297392637,396.9300352819674,161.16399999999996,1.0333999999999999
3675,3681,56525-94-1,n1nc(OC)c2ncccc2(c1),Training,0,0,60,0.626400015282235,47.900000000000006,43.885000000000026,2.7909670297392637,396.9300352819674,161.164,1.0333999999999999
3676,3682,56-53-1,Oc1ccc(cc1)C(=C(c2ccc(O)cc2)CC)CC,Training,0,0,104,0.7796984854737206,40.46,83.60960000000004,2.521517738794993,536.8202783238603,268.356,4.8286000000000024
3677,3683,56548-64-2,O=C(Nc2cc(c(OC)cc2(N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-]))N(CC)CC)C,Training,1,1,170,0.2662891611899378,152.57000000000002,122.48550000000007,2.6639877401405,1086.4632009719114,509.31700000000023,5.494100000000005
3678,3684,56-55-3,c3ccc4cc2c(ccc1ccccc12)cc4(c3),Training,1,1,84,0.288354374686931,0.0,78.96000000000004,2.268265813130303,866.2526221384026,228.29399999999998,5.146200000000003
3679,3685,565-64-0,O=C(O)C(CCl)Cl,Training,0,0,42,0.5830880177500019,37.3,27.996799999999997,3.3434170589539596,73.33515884998701,142.96900000000002,0.9172
3680,3686,56-57-5,O=[N+]([O-])c1cc[n+]([O-])c2ccccc12,Training,1,1,70,0.29495596090703713,70.08,49.562400000000025,2.8831748525258547,510.38326813716645,190.15800000000002,1.3814
3681,3687,56600-58-9,O=C2c3ccccc3(C(=O)c1c2(ccc(c1[N+](=O)[O-])CC)),Training,1,1,104,0.5341760476589799,77.28,75.78140000000002,2.3797775938599606,807.9194299387775,281.267,2.9326000000000016
3682,3688,56602-33-6,n1nn(O[P+](N(C)C)(N(C)C)N(C)C)c2ccccc12,Training,0,1,110,0.7736002495417681,49.660000000000004,82.08900000000006,2.4689192297663123,560.3117268885673,297.32300000000004,1.2223000000000002
3683,3689,56656-97-4,N#CC(=Cc1oc(cc1)Br)C(=O)OC,Training,0,0,72,0.4615431727750022,63.230000000000004,52.01400000000001,2.9603730356106865,413.9367117714949,256.05499999999995,2.1220799999999995
3684,3690,5667-20-9,ONC=2NC=NC1=NC=NC1=2,Training,1,1,56,0.5031799039420619,86.72,36.2089,2.6633483078454794,331.71041851243854,151.129,0.10560000000000003
3685,3691,56681-55-1,O=C(N(c1c(cccc1CC)CC)COC)CO,Training,0,1,100,0.7834677946737955,49.77,71.64580000000004,3.2766131919478854,381.7756193711608,251.3259999999999,1.7406000000000001
3686,3692,56719-24-5,O=C(OC)C(=C(OP(=O)(OC)OC)c1cc(ccc1Cl)Cl)Cl,Training,0,0,122,0.3088713295235532,71.06,83.96050000000002,3.5075871283901976,637.748806283406,389.55499999999995,4.4913000000000025
3687,3693,56719-41-6,O=C(OC)C(=C(OP(=O)(OC)OC)c1ccc(cc1Cl)Cl)Br,Training,0,0,122,0.28126709880850803,71.06,87.03450000000004,3.472534574618769,640.5036937855695,434.006,4.647400000000003
3688,3694,56-72-4,O=C2Oc1cc(OP(OCC)(OCC)=S)ccc1C(=C2Cl)C,Training,0,0,120,0.5593356676649471,57.900000000000006,90.39600000000003,2.4320213745926904,778.6322379127124,362.771,4.4311200000000035
3689,3695,56-75-7,O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(Cl)Cl,Training,0,1,110,0.4090709280478973,112.70000000000002,72.56670000000001,2.821158149823159,480.20675753303044,323.13199999999995,0.9089999999999998
3690,3696,5679-89-0,O=[N+]([O-])c2cc(N=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])C)ccc2C,Training,0,0,118,0.3639139604555908,124.71000000000001,81.04220000000002,2.4418466782093518,831.912493409467,316.2730000000001,4.045540000000003
3691,3697,56803-37-3,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccc(cc3)C(C)(C)C,Training,0,0,140,0.4489661731449895,44.760000000000005,107.51650000000005,1.8587929384863013,855.0526320420856,382.39600000000013,6.629000000000005
3692,3698,56-81-5,OCC(O)CO,Training,0,0,38,0.3814944322102413,60.69,20.1784,2.7541847860376616,25.219280948873624,92.09400000000001,-1.6681000000000001
3693,3699,56856-83-8,O=NN(C)COC(=O)C,Training,1,1,52,0.23666608524796656,58.970000000000006,30.19099999999999,3.264770519247031,114.38037532843026,132.119,0.12019999999999997
3694,3700,568-75-2,OCc3c1ccccc1c(c2c4ccccc4(ccc23))C,Training,1,1,102,0.3838887439156021,20.23,89.61980000000005,2.36530895271389,982.9549960983214,272.34700000000004,4.946920000000004
3695,3701,56892-30-9,Oc2cc3ccc4cc1ccccc1c5ccc(c2)c3c45,Training,1,1,98,0.29257925528338974,20.23,89.31680000000004,2.1895313526681774,1119.5501677212192,268.31500000000005,5.442800000000003
3696,3702,56892-33-2,Oc1cc4c5ccccc5(cc3ccc2cccc1c2c34),Training,1,1,98,0.2925792552833897,20.23,89.31680000000004,2.245944113672931,1138.300167721219,268.315,5.442800000000003
3697,3704,56-93-9,c1ccc(cc1)C[N+](C)(C)C,Training,0,0,60,0.5647334091641918,0.0,48.17840000000004,2.6576609845322254,208.0644283534882,150.24499999999998,1.8928
3698,3705,5694-00-8,O=C(N)C1OC1,Training,1,1,34,0.4112890013896534,55.620000000000005,18.934399999999997,2.3076098467926744,76.86238311218402,87.078,-1.1295000000000002
3699,3706,569-57-3,O(c1ccc(cc1)C(c2ccc(OC)cc2)=C(c3ccc(OC)cc3)Cl)C,Training,0,0,138,0.5005017670153245,27.69,110.75100000000003,2.138491131461032,861.8471018927728,380.87100000000015,5.867800000000004
3700,3707,56961-79-6,n1cc(c(c2ccccc12)C)Cl,Training,0,0,60,0.6024326825841976,12.89,51.49000000000002,2.907774507257982,423.10813525322834,177.63399999999996,3.196620000000002
3701,3708,569-61-9,N=C1C=CC(C=C1)=C(c2ccc(N)cc2)c3ccc(N)cc3,Training,1,0,108,0.734748547099071,75.89,93.7375,2.1835591104632144,726.0788697398173,287.366,3.7986700000000004
3702,3709,56980-94-0,O=C(c1cc(N)ccc1(OCC(O)CNC(C)(C)C))C,Training,0,0,112,0.5442377525370885,84.58000000000001,80.11640000000004,2.5921228890517933,466.6766970898735,280.368,1.5991999999999997
3703,3710,56986-35-7,O=NN(CCCC)C(OC(=O)C)CCC,Training,1,1,88,0.27048635219271405,58.970000000000006,57.871000000000045,4.248011703748917,197.10652223979864,216.28099999999995,2.459200000000001
3704,3711,56986-36-8,O=NN(COC(=O)C)CCCC,Training,1,1,70,0.26330922422890385,58.970000000000006,44.04200000000002,3.5229879076328428,149.58691465459873,174.19999999999996,1.2905
3705,3712,57011-48-0,[N-]=[N+]=NCC(O)CN=[N+]=[N-],Training,1,1,54,0.3508884598018757,117.75000000000001,34.0328,3.515570079501987,157.43195019909115,142.12199999999999,0.9679
3706,3713,57018-52-7,OC(C)COC(C)(C)C,Training,1,0,56,0.6110606270494343,29.46,37.3858,3.2807108400137506,71.4755611642712,132.203,1.1823000000000001
3707,3714,570-24-1,O=[N+]([O-])c1cccc(c1(N))C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.273580821537543,296.492089776386,152.15299999999996,1.4854199999999997
3708,3715,57-06-7,C(=NCC=C)=S,Training,1,0,32,0.2883568789906168,12.36,30.089999999999993,3.0739155094200403,81.54887502163469,99.15800000000002,1.2752
3709,3716,570-74-1,C2=C1CCCCC1(C)C3CCC4(C)(C(CCC4(C3(C2)))C(C)CCCC(C)C),Training,0,0,154,0.4259164481648038,0.0,117.6630000000001,1.4877857803983847,556.3856189774723,370.6650000000002,8.417900000000005
3710,3717,57074-49-4,O=C1OC2CC(C)C3CC(OCC)OC(OCC)C3(C)(CC2(C1(=C))),Training,1,0,136,0.5814963729024242,53.99000000000001,89.03500000000007,1.919491986784454,503.9856154571134,338.44400000000013,3.2821000000000025
3711,3718,57074-51-8,O=C1OC2CC(C)C3CC(O)OC(O)C3(C)(CC2(C1(=C))),Training,1,0,112,0.5154645855073497,75.99000000000001,70.22060000000005,1.9560467871423421,447.54482686786565,282.33600000000007,1.1937
3712,3719,5709-67-1,O=[N+]([O-])c1nc2ccccc2([nH]1),Training,1,1,60,0.5106665276804901,71.82,42.74810000000001,2.6972540609797386,401.89903839344754,163.136,1.4710999999999999
3713,3720,5709-68-2,O=[N+]([O-])c2nc1ccccc1n2C,Training,1,1,66,0.48924458617392336,60.96,47.368400000000015,2.8108156540972478,475.1939168291226,177.16299999999998,1.4814999999999998
3714,3721,57-10-3,O=C(O)CCCCCCCCCCCCCCC,Training,0,0,108,0.4134897831112085,37.3,77.94780000000006,2.9229656090325555,177.93577382145608,256.4299999999999,5.552300000000006
3715,3722,5711-16-0,O=C(O)C4(C)(CCCC1(C)(C4(CCC23(CC(C)C(O)(CCC12)C3)))),Training,0,0,130,0.7597114642501475,57.53,88.92960000000005,1.7414098018627744,545.0048756586318,320.47300000000007,4.234900000000004
3716,3723,57117-24-5,O=NN(C(=O)ON=C(C)SC)C,Training,1,1,68,0.21748384556204906,71.33,46.66300000000002,3.935302063356529,206.11512574993122,191.212,1.4326
3717,3724,57-13-6,O=C(N)N,Training,0,0,24,0.3705073514035382,69.11,13.7708,2.8030394876740514,29.019550008653873,60.05599999999999,-0.9762
3718,3725,57-14-7,NN(C)C,Training,1,0,26,0.2992187840448161,29.259999999999998,17.874399999999998,2.3237900077244498,8.75488750216347,60.099999999999994,-0.5783
3719,3726,571-60-8,Oc1ccc(O)c2ccccc12,Training,1,1,60,0.5800799709220194,40.46,47.27760000000002,2.946471324842402,380.60813525322834,160.172,2.2509999999999994
3720,3727,57166-92-4,NCN,Training,1,0,20,0.3387469784398889,52.04,13.241800000000001,1.6329931618554523,2.7548875021634682,46.07299999999999,-1.1387
3721,3728,57-27-2,Oc5ccc4c1c5(OC2C(O)C=CC3C(N(C)CCC123)C4),Training,0,0,110,0.7033474919154649,52.93,77.57660000000004,1.8445254467475667,670.2442212037415,285.34300000000013,1.1980999999999997
3722,3729,57309-27-0,O=C2c1ccccc1N(O)C2(c3ccccc3)C,Training,0,1,90,0.8312401446264042,40.540000000000006,68.83200000000002,2.198022409631189,608.9004834580174,239.274,2.993900000000002
3723,3730,57309-30-5,ON4c5ccccc5(C(=Nc1ccccc1)C4(c2ccccc2)(c3ccccc3)),Training,0,0,140,0.4787449714342432,35.83,117.0105,1.885585648307553,1115.4775316747189,376.45900000000006,5.960400000000004
3724,3731,57309-38-3,ON3c4ccccc4(C(=Nc1ccccc1)C3(c2ccccc2)C),Training,0,0,118,0.727584398123559,35.83,97.14050000000002,1.9706202848204828,889.9819031406815,314.38800000000003,4.932000000000003
3725,3732,57333-96-7,OC3C(=C)C(=CC=C1CCCC2(C)(C1CCC2(C(C)CCC(O)C(C)C)))CC(O)C3,Training,0,0,170,0.5310504106541727,60.69,123.96840000000007,1.7158112855570773,675.5956632424765,416.6460000000002,5.560600000000006
3726,3733,573-56-8,O=[N+]([O-])c1cccc(c1(O))[N+](=O)[O-],Training,0,1,68,0.5485201907500785,106.51000000000002,41.41560000000001,3.3454419708109935,343.03740254995904,184.10699999999997,1.2086000000000003
3727,3734,5737-13-3,O=C1c4cccc3ccc2cccc1c2c34,Training,1,1,74,0.40117164269017197,17.07,67.60200000000003,2.611800424223829,790.521534892919,204.22799999999998,3.3820000000000014
3728,3735,57409-54-8,OCC(C)(CBr)Br,Training,0,1,44,0.715330689422464,20.23,38.21180000000001,3.3604351426960575,47.65148445440323,231.915,1.5272000000000001
3729,3736,57-41-0,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,Training,0,0,94,0.8001945345367882,58.2,70.33840000000004,2.2308361050041703,583.6085383833889,252.27300000000002,1.7695999999999998
3730,3737,574-25-4,OCC3OC(n2cnc1c2(ncnc1S))C(O)C3(O),Training,1,0,102,0.40132662500835337,113.52000000000001,65.58440000000002,2.0354351458697546,606.2272193160345,284.297,-1.2735000000000003
3731,3738,57470-78-7,O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)N(CC)CC,Training,0,0,152,0.5740604449563793,90.89999999999999,107.64370000000005,2.7871583156014084,636.6042613427059,379.5010000000002,2.8907000000000016
3732,3739,57470-96-9,O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)NCC,Training,0,0,140,0.5379638785989166,99.69,98.39940000000004,2.725465662096274,596.4742409679401,351.4470000000001,2.1583999999999994
3733,3740,57471-01-9,O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)NC(C)(C)C,Training,0,0,152,0.546001987719233,99.69,107.61140000000006,2.7599823494177187,660.1711617808195,379.50100000000015,2.937000000000001
3734,3741,57-47-6,O=C(Oc1ccc2c(c1)C3(C)(CCN(C)C3(N2C)))NC,Training,0,0,108,0.8482399591613493,44.81,78.31570000000005,2.0037327536679768,560.049649552965,275.3519999999999,1.7738999999999996
3735,3742,57491-68-6,Nc1ccccc1SCSc2ccccc2(N),Training,1,1,88,0.5010363680811002,52.04,78.28980000000003,1.9253337901512144,454.78306509762695,262.403,3.6929000000000016
3736,3743,57-50-1,OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O),Training,0,1,136,0.2378914345193498,189.52999999999997,68.64140000000003,2.177269658127326,393.2032272794937,342.297,-5.395599999999993
3737,3744,575-41-7,c1ccc2c(c1)cc(cc2C)C,Training,0,0,60,0.5476492453414697,0.0,53.422000000000025,2.892065045173516,413.30786619344804,156.22799999999995,3.456640000000002
3738,3745,57541-73-8,O=NN1CCC(C(C1)Br)Br,Training,1,1,58,0.5391181025830777,32.67,47.41500000000002,2.39859276588968,132.81635834269238,271.94,1.9005
3739,3746,575-43-9,c2cc1cc(ccc1c(c2)C)C,Training,0,0,60,0.5476492453414697,0.0,53.422000000000025,2.8630257936849905,413.3078661934481,156.22799999999995,3.456640000000002
3740,3747,575-44-0,Oc1ccc2c(O)cccc2(c1),Training,1,1,60,0.6201010705740534,40.46,47.27760000000003,2.8630257936849905,421.10813525322834,160.172,2.2509999999999994
3741,3748,57576-44-0,O=C(OC)C5c1cc6C(=O)c7cccc(O)c7(C(=O)c6(c(O)c1C(OC4OC(C)C(OC3OC(C)C(OC2OC(C(=O)CC2)C)C(O)C3)C(N(C)C)C4)CC5(O)(CC))),Training,1,1,316,0.22836136977761778,217.04999999999998,201.22719999999933,1.13450069639701,1938.8269480303738,811.8779999999998,3.157700000000001
3742,3749,57-57-8,O=C1OCC1,Training,1,0,28,0.37438135799613564,26.3,15.576,2.3224050495909916,51.91340299823497,72.063,-0.06669999999999998
3743,3750,57609-64-0,O=C(OCCCOC(=O)c1ccc(N)cc1)c2ccc(N)cc2,Training,0,1,120,0.4812026516544334,104.64,86.89080000000001,1.6708779869837946,606.49765209744,314.34100000000007,2.2549
3744,3751,576-24-9,Oc1cccc(c1Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.2478347337367026,202.0478870500104,163.003,2.6990000000000007
3745,3752,57-63-6,C#CC3(O)(CCC2C4CCc1cc(O)ccc1C4(CCC23(C))),Training,0,0,116,0.7180018360911579,40.46,86.50660000000005,1.721704964542758,658.1613573389167,296.4100000000001,3.6126000000000023
3746,3753,57-66-9,O=C(O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC,Training,0,0,106,0.8330157421148818,74.67999999999999,72.74210000000004,3.0653305378819273,516.0791280132663,285.365,2.1955
3747,3754,57-67-0,O=S(=O)(NC(=N)N)c1ccc(N)cc1,Training,0,0,76,0.2992027059784887,122.06,53.09,3.047486126365013,437.2625285893112,214.25000000000003,-0.5594299999999999
3748,3755,57-68-1,O=S(=O)(Nc1nc(cc(n1)C)C)c2ccc(N)cc2,Training,0,0,100,0.8285267006028038,97.97,73.16890000000002,2.3305090060525346,675.9193645265302,278.337,1.47644
3749,3756,57-71-6,O=C(C(=NO)C)C,Training,0,1,40,0.29549474478819515,49.66,25.576499999999992,3.8165829734656636,106.25742227201614,101.10499999999999,0.42549999999999993
3750,3757,577-19-5,O=[N+]([O-])c1ccccc1Br,Training,1,1,52,0.5176565043579056,43.14,40.79640000000001,3.1529414466808685,261.67965837655686,202.00699999999995,2.3573000000000004
3751,3758,577-33-3,Oc1ccc2c(O)c3ccccc3(cc2(c1(O))),Training,1,1,84,0.4074444347671861,60.69,66.44840000000002,2.5910755102638614,732.1916027576736,226.231,3.1098000000000003
3752,3759,577-59-3,O=C(c1ccccc1[N+](=O)[O-])C,Training,0,1,62,0.381035510605069,60.209999999999994,43.10090000000002,3.2670761957037717,299.8297871570008,165.14799999999997,1.7973999999999999
3753,3760,5776-38-5,Nc2c1ccccc1[n+](c3ccccc23)C,Training,1,1,78,0.4469417265024487,29.9,67.04240000000003,2.6661476433549485,569.6954776678717,209.272,2.3997
3754,3761,5776-39-6,c1ccc3c(c1)cc2ccccc2[n+]3C,Training,1,1,72,0.38250909805589794,3.88,62.63000000000003,2.597968359562711,586.9571121386949,194.25699999999998,2.817500000000001
3755,3762,577-71-9,O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-],Training,1,1,68,0.5485201907500785,106.51000000000002,41.41560000000001,3.3486590713152182,375.28740254995904,184.10699999999997,1.2086
3756,3763,57775-29-8,OC(COc2cccc3[nH]c1ccccc1c23)CNC(C)C,Training,0,0,116,0.6553391910672782,57.28,90.44520000000004,1.8161625471085339,763.9631809253929,298.386,3.0588000000000015
3757,3764,57781-14-3,O=C(OCC(=O)C3(OC(=O)C)(CCC2C4CC(F)C1=CC(=O)C(=CC1(C)C4(F)(C(O)CC23(C)))Br))C,Training,0,0,192,0.5262370826233467,106.97000000000001,122.64080000000004,1.8238229217798503,1072.0335619978919,559.4000000000002,3.4619000000000026
3758,3765,578-06-3,n1c3ccccc3(cc2c1cccc2(N)),Training,1,1,72,0.44109773137968267,38.91,63.661400000000015,2.5325611743067444,644.1543647116672,194.237,2.970200000000001
3759,3766,57816-08-7,c1ccc2c(c1)ccc5c2Cc4ccc3ccccc3c4C5,Training,1,1,104,0.3517650946568827,0.0,93.50800000000005,1.7793938607071806,939.2227961681523,280.37,5.488000000000004
3760,3767,57-83-0,O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4,Training,0,0,126,0.7013194281770768,34.14,90.88100000000006,1.669603312482063,588.6489897976311,314.46900000000005,4.723500000000005
3761,3768,57830-29-2,Oc1ccc(cc1)CN(c2ncccc2)CCN(C)C,Training,0,0,106,0.8752253427570678,39.6,81.94780000000004,2.1150368066003717,511.0050109847871,271.36400000000003,2.3554000000000004
3762,3769,57835-92-4,O=[N+]([O-])c4cc3cccc2ccc1cccc4(c1c23),Training,1,1,90,0.282303256286246,43.14,76.80040000000004,2.4249789291454245,943.2668646967957,247.253,4.492200000000002
3763,3770,5784-45-2,n1nc(c2ccccc2(c1))Cl,Training,0,0,54,0.5972040822894839,25.78,44.548000000000016,2.913161163604861,381.2537713475522,164.59499999999997,2.2832
3764,3771,578-46-1,O=[N+]([O-])c1ccc(cc1(N))C,Training,0,1,58,0.37618304623671805,69.16,42.24580000000001,3.1960696621259204,296.492089776386,152.15299999999996,1.4854199999999997
3765,3772,578-54-1,Nc1ccccc1CC,Training,0,1,48,0.5634496399051838,26.02,40.23240000000002,3.0065240073265844,193.51405299160075,121.18299999999999,1.8312
3766,3773,5786-21-0,N=2c4cc(ccc4(Nc1ccccc1C=2N3CCN(C)CC3))Cl,Training,0,1,118,0.8001222420891722,30.870000000000005,96.44370000000004,1.8304332090303406,763.3669443617505,326.83100000000013,3.7227000000000032
3767,3774,578-66-5,n1cccc2cccc(N)c12,Training,1,1,54,0.5725810426076291,38.91,46.155400000000014,2.9131611636048604,376.7244463345713,144.17699999999996,1.817
3768,3775,578-67-6,Oc1cccc2ncccc12,Training,1,0,54,0.6141033567827179,33.120000000000005,43.407800000000016,2.9131611636048604,378.7244463345712,145.161,1.9404
3769,3776,578-68-7,n1ccc(N)c2ccccc12,Training,0,1,54,0.6120847733236583,38.91,46.155400000000014,2.91316116360486,376.7244463345713,144.177,1.817
3770,3777,579-07-7,O=C(c1ccccc1)C(=O)C,Training,0,0,56,0.4696543696018401,34.14,41.45350000000002,2.9479803431399967,274.87402422213546,148.16099999999997,1.4583
3771,3778,579527-03-0,N#Cc1ccc(cc1)CC23(C(=O)N(C(=O)N3(CC(N=[N+]=[N-])C2))c4cc(cc(c4)Cl)Cl),Training,1,1,150,0.29661942000937347,113.17,111.19299999999998,1.766871877233347,1118.72596772091,441.278,4.6977800000000025
3772,3779,579-66-8,Nc1c(cccc1CC)CC,Training,1,1,60,0.6418508425408987,26.02,49.61040000000003,3.0951982523071,218.37813497601377,149.23699999999997,2.3936
3773,3780,580-15-4,n1cccc2cc(N)ccc12,Training,0,1,54,0.5725810426076291,38.91,46.155400000000014,2.828901215620696,381.97444633457127,144.177,1.817
3774,3781,580-16-5,Oc1ccc2ncccc2(c1),Training,0,0,54,0.6141033567827179,33.120000000000005,43.40780000000002,2.8289012156206956,383.9744463345712,145.161,1.9403999999999997
3775,3782,580-17-6,n1cc(N)cc2ccccc12,Training,1,1,54,0.6120847733236582,38.91,46.155400000000014,2.8289012156206965,381.97444633457127,144.17699999999996,1.817
3776,3783,580-18-7,Oc1cnc2ccccc2(c1),Training,0,0,54,0.6141033567827179,33.120000000000005,43.40780000000002,2.8289012156206956,383.9744463345712,145.16099999999997,1.9403999999999997
3777,3784,580-19-8,n1cccc2ccc(N)cc12,Training,1,0,54,0.5725810426076291,38.91,46.155400000000014,2.828901215620696,381.97444633457127,144.177,1.817
3778,3785,580-20-1,Oc1ccc2cccnc2(c1),Training,0,0,54,0.6141033567827179,33.120000000000005,43.40780000000002,2.8289012156206956,383.9744463345712,145.161,1.9403999999999997
3779,3786,580-21-2,Fc1nc2ccccc2(cc1),Training,0,1,54,0.5211236867870965,12.89,41.701000000000015,2.828901215620696,383.9744463345712,147.152,2.373900000000001
3780,3787,580-22-3,n1c(N)ccc2ccccc12,Training,1,0,54,0.6120847733236582,38.91,46.155400000000014,2.828901215620696,381.97444633457127,144.17699999999996,1.817
3781,3788,5802-60-8,NN(Cc1ccccc1)Cc2ccccc2,Training,0,0,82,0.6231300554824448,29.259999999999998,66.31840000000004,1.922984044254818,369.7651793663836,212.29599999999996,2.562500000000001
3782,3789,5806-00-8,O=[N+]([O-])c2cccc(N=[N+]([O-])c1cccc(c1C)[N+](=O)[O-])c2C,Training,0,0,118,0.3639139604555908,124.71000000000001,81.04220000000002,2.5369427770231385,831.912493409467,316.2730000000001,4.045540000000003
3783,3790,58-08-2,O=C2c1c(ncn1C)N(C(=O)N2C)C,Training,0,0,74,0.5384628262372215,61.82,51.19600000000001,3.221281081084589,616.5285919942219,194.194,-1.0293
3784,3791,581-28-2,n1c3ccccc3(cc2cc(N)ccc12),Training,1,1,72,0.44109773137968256,38.91,63.661400000000015,2.474936442179002,644.1543647116672,194.23699999999997,2.9702
3785,3792,581-29-3,n1c3ccccc3(cc2ccc(N)cc12),Training,1,1,72,0.44109773137968256,38.91,63.661400000000015,2.474936442179002,644.1543647116672,194.23699999999997,2.9702
3786,3793,58139-46-1,O=CNc1nc(cs1)c2ccc([N+](=O)[O-])s2,Training,1,1,82,0.5159143709568502,85.13,61.768100000000004,2.274112946065218,534.1258571732326,255.28,2.3481000000000005
3787,3794,58139-48-3,O=[N+]([O-])c4ccc(c2nc1ccccc1c(n2)N3CCOCC3)s4,Training,1,1,122,0.5372535344801808,81.39,92.53740000000003,1.8485272311920158,905.2288439831212,342.38000000000017,3.1031000000000013
3788,3795,58139-51-8,O=[N+]([O-])c2cc(c1nc(N)sc1)sc2,Training,1,1,72,0.6302790130432874,82.05,56.49380000000001,2.3789367851448926,476.74321621577474,227.27,2.362
3789,3796,58139-52-9,O=CNc1nc(cs1)c2cc(cs2)[N+](=O)[O-],Training,1,1,82,0.5159143709568502,85.13,61.768100000000004,2.274112946065218,534.1258571732326,255.28,2.3481000000000005
3790,3797,58139-53-0,O=C(Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-])C,Training,1,1,88,0.6853803083687531,85.13,66.38510000000001,2.2374365110007863,575.558006564446,269.307,2.738200000000001
3791,3798,58-14-0,n1c(nc(c(c1N)c2ccc(cc2)Cl)CC)N,Training,0,0,88,0.8561371493463948,77.82,70.6808,2.613511657499358,536.9470467453648,248.71699999999998,2.5237999999999996
3792,3799,581-47-5,n1ccc(cc1)c2ncccc2,Training,1,0,58,0.6317729528591786,25.78,47.468000000000025,2.457149480139045,305.23158955045676,156.188,2.1436
3793,3800,581-50-0,n1cccc(c1)c2ncccc2,Training,1,1,58,0.6317729528591786,25.78,47.468000000000025,2.457149480139045,305.23158955045676,156.18800000000002,2.1436
3794,3801,581-64-6,n2c1ccc(N)cc1[s+]c3cc(N)ccc23,Training,1,1,78,0.35303929243614485,64.92999999999999,70.35780000000001,2.4397721399992816,637.2240090658609,228.3,2.8950000000000005
3795,3802,581-89-5,O=[N+]([O-])c1ccc2ccccc2(c1),Training,1,1,64,0.49116998683506796,43.14,50.602400000000024,2.6860346638769905,465.18632858848656,173.171,2.748000000000001
3796,3803,58-19-5,O=C2CC3CCC1C4CCC(O)C4(C)(CCC1C3(C)(CC2C)),Training,0,0,124,0.7278176746345383,37.3,87.28780000000006,1.6458817679492257,486.09891615235574,304.47400000000005,4.205100000000003
3797,3804,58-27-5,O=C1C=C(C(=O)c2ccccc12)C,Training,1,1,64,0.5994834910884169,34.14,48.86000000000002,2.690389534648589,427.4713488019866,172.183,2.0119
3798,3805,5831-16-3,c1ccc2c(c1)ccc3c2c(cc4c3CCC4C)C,Training,1,0,94,0.4688816627996116,0.0,82.92700000000005,2.2241002206253673,795.8470840263556,246.35299999999992,5.351120000000003
3799,3806,58329-89-8,OCCN(c2ccc(N=Nc1ccc(cc1)C)cc2)CCO,Training,0,0,116,0.7713984866328484,68.42,88.18160000000005,2.0563469215647143,588.3060446706215,299.3740000000001,3.201420000000001
3800,3807,58336-35-9,O=C1Oc2c(C=C1)cc4c3c2CCCN3CCC4,Training,1,0,92,0.6643633800604551,33.45,71.33900000000004,2.120405238053589,684.6884593403908,241.28999999999988,2.4918000000000005
3801,3808,58337-49-8,O=C(O)C(NC(=O)C)CSCCCl,Training,1,1,76,0.5118729960834639,66.4,53.28550000000002,3.8080936033693424,188.576468174762,225.69699999999997,0.5477000000000001
3802,3809,5836-85-1,O=C3c2cc(OC)c1c4ccccc4(ccc1c2CC3),Training,1,0,98,0.6162526227740005,26.3,80.65750000000004,2.243741937584164,862.0460214805196,262.30800000000005,4.130500000000002
3803,3810,583-78-8,Oc1cc(ccc1Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.1716780304409156,222.29788705001033,163.003,2.6990000000000007
3804,3811,58430-01-6,n3c1cc(c(cc1c(c4ccc2ccccc2c34)C)C)C,Training,1,1,102,0.3052358705913932,12.89,90.96600000000005,2.2706649024867476,1012.4969221981514,271.363,5.466460000000004
3805,3812,584-48-5,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])Br,Training,1,1,68,0.5918783213250876,86.28,47.45080000000001,3.267052212361692,378.8970430243959,247.00399999999996,2.2655000000000003
3806,3813,5845-67-0,O=C1NC(C(=O)NC1)CC(C)C,Training,0,1,68,0.5946649686705492,58.2,44.39540000000002,2.489865723076995,201.23454122869495,170.21200000000002,-0.3529000000000009
3807,3814,584-84-9,O=C=Nc1ccc(c(N=C=O)c1)C,Training,1,1,64,0.5076416678350385,58.86,46.74200000000002,3.2503947748121873,413.62292024010196,174.15899999999996,1.92962
3808,3815,585-07-9,O=C(OC(C)(C)C)C(=C)C,Training,0,0,58,0.41263230500732573,26.3,40.659000000000006,3.9324159117142323,151.13075145540296,142.19799999999998,1.9042
3809,3816,585-08-0,O2C3c4ccccc4(c1ccccc1C23),Training,1,1,72,0.584773793261462,12.53,58.44500000000003,2.087723276821366,495.03989348241106,194.233,3.4796000000000014
3810,3817,58-54-8,O=C(O)COc1ccc(C(=O)C(=C)CC)c(c1Cl)Cl,Training,0,0,102,0.6438970754146427,63.6,73.35430000000002,3.0691765104126865,537.6899088554333,303.14099999999996,3.6057000000000023
3811,3818,5855-71-0,O=[N+]([O-])c2cc(N)ccc2(c1ccc(N)cc1[N+](=O)[O-]),Training,1,1,102,0.4999059360603501,138.32,74.0116,2.7463520033016087,653.0986647406514,274.23600000000005,2.3343999999999996
3812,3819,585-71-7,c1ccc(cc1)C(C)Br,Training,0,1,48,0.5892424022841078,0.0,43.78400000000002,2.8482340505977515,167.1823264341432,185.06399999999996,3.142500000000002
3813,3820,5857-92-1,[O-][N+](=Nc1ccc(c(N)c1)C)c2ccc(c(N)c2)C,Training,1,1,98,0.37318351171048675,90.47,76.55820000000003,2.360725025179113,649.8893784000562,256.30899999999997,3.3935400000000007
3814,3821,585-79-5,O=[N+]([O-])c1cccc(c1)Br,Training,1,1,52,0.5176565043579056,43.14,40.79640000000001,3.069899265759275,261.67965837655686,202.00699999999995,2.3573000000000004
3815,3822,585-86-4,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C(O)CO,Training,0,1,138,0.2029803994672465,200.52999999999997,70.83220000000004,2.8851034466565175,340.9686271756471,344.31300000000005,-5.761199999999992
3816,3823,58-61-7,OCC3OC(n2cnc1c(ncnc12)N)C(O)C3(O),Training,0,1,102,0.49051986767922334,139.54,62.74480000000002,2.035435145869755,602.6175788415977,267.245,-1.979999999999999
3817,3824,5862-77-1,O(c1ccc(N)cc1(N))CC,Training,1,1,60,0.6267701498923569,61.269999999999996,46.43580000000001,2.899778231413746,247.8474159248874,152.197,1.2497000000000003
3818,3825,58632-95-4,N#CC(=NOC(=O)OC(C)(C)C)c1ccccc1,Training,0,1,94,0.34791286990007136,71.67999999999999,65.91100000000003,2.714243349309678,481.1980875305468,246.266,2.8659800000000013
3819,3826,58658-11-0,n3c1ccccc1c(Nc2ccc(N)cc2)c4ccccc34,Training,1,1,106,0.4138853688774672,50.94,93.38610000000001,1.9725257808696763,905.0441921604436,285.35,4.713800000000002
3820,3827,586-78-7,O=[N+]([O-])c1ccc(cc1)Br,Training,1,1,52,0.5176565043579056,43.14,40.79640000000001,3.003400684579817,244.42965837655686,202.00699999999995,2.3573000000000004
3821,3828,58683-84-4,O=[N+]([O-])c2ccc(N=Nc1ccccc1)cc2(OC),Training,1,1,96,0.4711434176896301,77.09,70.26640000000003,2.269592640468479,611.7854362792872,257.249,4.018800000000002
3822,3829,5869-25-0,Nc1ccc2c4cccc3cccc(c2(c1))c34,Training,1,1,80,0.4413478987641275,26.02,72.79040000000002,2.2608185570237374,751.3150785276883,217.271,4.069400000000002
3823,3830,587-04-2,O=Cc1cccc(c1)Cl,Training,0,0,46,0.5466495888095015,17.07,36.83950000000001,3.0707606817835655,219.91106510209755,140.56899999999996,2.1525
3824,3831,58718-48-2,O=[N+]([O-])c2cccc1nc3cccc(c3(nc12))[N+](=O)[O-],Training,1,1,98,0.4015305561084459,112.06,70.35280000000003,2.4830548438993,808.8400089999907,270.204,2.599400000000001
3825,3832,5875-25-2,O=C(N)C(C)Br,Training,1,0,36,0.5375310363432878,43.09,27.583399999999997,3.2575861612334887,61.813537528125096,151.99099999999999,0.2551000000000001
3826,3833,58775-50-1,O=C1c5c(O)ccc(c5(Oc2cc3OC4OC=CC4(O)(c3(c(O)c12))))CC=C(C)C,Training,1,1,148,0.45180404872513324,109.36000000000001,104.99240000000005,1.8617155030645527,1310.7106141020267,394.37900000000013,3.3161000000000023
3827,3834,58-85-5,O=C1NC2CSC(CCCCC(=O)O)C2(N1),Training,0,1,90,0.4934781151921962,78.43,61.593200000000024,1.7030406543934973,297.78872926636205,244.31599999999997,0.7968
3828,3835,58-90-2,Oc1c(cc(c(c1Cl)Cl)Cl)Cl,Training,0,0,60,0.5287193643960513,20.23,48.14680000000001,3.4555464838177836,270.8740242221354,231.893,4.005799999999999
3829,3836,589-15-1,c1cc(ccc1CBr)Br,Training,0,0,48,0.6701713272142724,0.0,46.77300000000001,2.881555877646136,178.61256853719752,249.933,3.344000000000001
3830,3837,589-17-3,c1cc(ccc1CCl)Br,Training,0,0,48,0.617873833985474,0.0,43.69900000000001,2.881555877646136,180.61256853719752,205.48199999999997,3.187900000000001
3831,3838,58917-67-2,OC6c4cc1ccc2cccc3ccc(c1c23)c4C5OC5C6(O),Training,1,1,112,0.38635993495173776,52.989999999999995,88.72660000000002,1.8560082840322294,1084.6259786701926,302.329,3.431800000000002
3832,3839,58917-91-2,Oc1cc6cccc5ccc2c(c1=C(O)C34(OC24(CCCC3)))c56,Training,1,1,114,0.6235147956738221,52.99,88.33560000000004,1.93724671148082,1083.394244693039,304.3450000000001,3.635600000000001
3833,3840,589-18-4,OCc1ccc(cc1)C,Training,0,0,48,0.5979173456611149,20.23,37.101800000000004,2.8815558776461367,176.26405299160075,122.16699999999997,1.48732
3834,3841,58-93-5,O=S(=O)(N)c1cc2c(cc1Cl)NCNS2(=O)(=O),Training,0,0,94,0.6544582690300506,118.35999999999999,61.63640000000001,2.7904937240424075,683.3155123780438,297.74500000000006,-0.3513000000000001
3835,3842,58957-92-9,O=C1c5ccccc5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(N)C3)),Training,1,1,190,0.32834650610487814,176.61,123.7906,1.6648191484378903,1292.8054355459653,497.5000000000002,1.0202999999999995
3836,3843,59-00-7,O=C(O)c1nc2c(O)cccc2(c(O)c1),Training,0,0,76,0.6531126670320804,90.65,52.03190000000002,2.853613540666951,550.3588400172699,205.169,1.3441999999999996
3837,3844,590-17-0,N#CCBr,Training,0,0,22,0.4354466178463637,23.79,19.406999999999996,2.4330963097956353,35.79319390447952,119.94899999999998,0.90488
3838,3845,590-21-6,C(=CCl)C,Training,1,1,24,0.41246466954180205,0.0,20.666999999999994,2.549193338482967,18.464393446710154,76.526,1.7588000000000001
3839,3846,59-02-9,Oc2c(c(c1OC(C)(CCc1c2C)CCCC(C)CCCC(C)CCCC(C)C)C)C,Training,0,0,178,0.35864394447897774,29.46,134.3908,1.7382656832927925,705.4238777923209,430.7170000000003,8.840260000000004
3840,3847,59-05-2,O=C(O)CCC(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3(N))N)C(=O)O,Training,0,1,172,0.29472034504927447,210.54,118.26160000000004,1.6746221241939347,1201.0294275064248,454.44700000000023,0.2684000000000003
3841,3848,5907-38-0,O=C1C(=C(N(N1c2ccccc2)C)C)N(C)CS(=O)(=O)O,Training,1,1,114,0.8430014275958216,84.54,80.56560000000005,2.588329530830611,805.9321855038761,311.36300000000006,0.7659199999999999
3842,3849,5908-27-0,O=C1C=C(c2ccccc2(C1(=O)))S(=O)(=O)O,Training,1,1,82,0.5737425295681475,88.51,55.30510000000001,2.7951910152968695,624.3644037337875,238.21999999999997,0.6807000000000001
3843,3850,590-86-3,O=CCC(C)C,Training,0,0,36,0.4618018883133206,17.07,25.518999999999988,2.8141442217770294,39.20310343869658,86.134,1.2314
3844,3851,590-88-5,NCCC(N)C,Training,0,0,38,0.48587295687129933,52.04,27.320799999999995,2.6272148478988635,26.72905595320056,88.154,-0.3176000000000001
3845,3852,5910-89-4,n1ccnc(c1C)C,Training,0,0,42,0.49689376298127774,25.78,31.505999999999986,3.1348615113454477,162.63833891467198,108.14399999999999,1.09344
3846,3853,591-12-8,O=C1OC(=CC1)C,Training,0,0,38,0.4194343403362061,26.3,24.465999999999994,2.5803181355669738,124.04184397996642,98.10099999999998,0.8371
3847,3854,591-17-3,c1cc(cc(c1)Br)C,Training,0,0,42,0.5624635581750883,0.0,38.87900000000001,3.077660437970554,164.24662946459569,171.03699999999998,2.7575200000000013
3848,3855,591-27-5,Oc1cccc(N)c1,Training,1,1,42,0.4875296866315732,46.25,32.5192,3.077660437970554,168.38833891467198,109.128,0.9743999999999999
3849,3856,591-35-5,Oc1cc(cc(c1)Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.165670309917317,171.82006515716174,163.003,2.699
3850,3857,59-14-3,O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2,Training,0,0,94,0.6458903815058055,104.55000000000001,60.64230000000002,2.3353960419232735,524.8528777321774,307.1,-1.0602000000000005
3851,3858,591-87-7,O=C(OCC=C)C,Training,1,0,40,0.3775448287483148,26.3,26.829999999999988,2.9670528832697767,76.14933958998697,100.11699999999999,0.7355
3852,3859,59229-75-3,O=[N+]([O-])c1cc(N)c(c(N)c1)C,Training,1,1,64,0.37116878927500957,95.17999999999999,46.6582,3.306535412749064,312.41852769827057,167.16799999999998,1.06762
3853,3860,59230-81-8,c1ccc2c(c1)ccc4c2c(c3ccccc3c4C)CBr,Training,1,1,102,0.21595217856539364,0.0,96.32800000000005,2.3760990396040507,982.9549960983214,335.2439999999999,6.349520000000004
3854,3861,592-41-6,C=CCCCC,Training,0,0,36,0.36350557388151317,0.0,29.721999999999984,2.488403771876112,29.01955000865387,84.16199999999999,2.3626000000000005
3855,3862,59282-34-7,O=[N+]([O-])c1cc(OC)cc(c1(O))C(C)(C)C,Training,0,0,88,0.6198380621811589,72.60000000000001,60.01320000000003,3.4968613112856786,420.72811860574797,225.24399999999997,2.6065000000000005
3856,3863,59283-76-0,O=[N+]([O-])c1cc(NO)c(c(c1)[N+](=O)[O-])C,Training,1,1,80,0.5810234168423455,118.54000000000002,49.897,3.4469225429954142,430.87898791820936,213.14899999999997,1.6125199999999997
3857,3864,593-56-6,O(N)C,Training,0,0,20,0.37397768229049305,35.25,11.1964,1.6329931618554523,4.754887502163468,47.057,-0.49350000000000005
3858,3865,593-60-2,C=CBr,Training,1,1,18,0.4398237132310551,0.0,19.123999999999995,2.1874960973678963,10.264662506490405,106.94999999999999,1.5248
3859,3866,59405-51-5,N(=Nc1cc(c(N)cc1(N))C)c2cnccc2,Training,1,1,86,0.6100361057984933,89.64999999999999,68.41680000000001,2.3059146156171826,548.3224883150316,227.27100000000002,2.9698200000000012
3860,3867,59405-62-8,O=C(Nc2cc(ccc2(N=Nc1cnccc1))N(C)C)C,Training,0,0,108,0.8726226221063642,69.95,83.48570000000004,2.3307234872205354,652.3684823602063,283.33500000000004,3.5214000000000025
3861,3868,59405-70-8,N(=Nc1ccc(cc1)N(C)C)c2cnc(OC)cc2,Training,1,0,98,0.7855908901146411,50.08,75.73400000000004,2.083124249146663,546.6635769007231,256.30899999999997,3.571600000000002
3862,3869,59405-72-0,N(=Nc1ccc(cc1)N(CC)CC)c2cnc(OCCCC)cc2,Training,1,0,128,0.4499657157618108,50.08,98.81900000000005,1.9477471064039533,618.8199768196412,326.4440000000001,5.522100000000005
3863,3870,594-20-7,CC(C)(Cl)Cl,Training,0,1,32,0.4221420520617552,0.0,25.78499999999999,3.0237157840738176,20.36452797660028,112.98700000000001,2.2001
3864,3871,594-42-3,C(Cl)(Cl)(Cl)SCl,Training,1,0,38,0.5229365572936219,0.0,33.734,3.1684898726705697,37.30296890880646,185.89000000000001,3.2011000000000003
3865,3872,594-70-7,O=[N+]([O-])C(C)(C)C,Training,0,1,42,0.33959596980258466,43.14,26.74739999999999,3.7911184170869663,82.18080946738405,103.121,1.0615999999999999
3866,3873,594-71-8,O=[N+]([O-])C(C)(C)Cl,Training,1,1,42,0.22789722122276404,43.14,26.926399999999994,3.7911184170869663,85.42592196522058,123.539,1.238
3867,3874,594-72-9,O=[N+]([O-])C(C)(Cl)Cl,Training,1,1,42,0.24140889979353933,43.14,27.1054,3.7911184170869663,86.18080946738405,143.957,1.4143999999999999
3868,3875,59-50-7,Oc1ccc(c(c1)C)Cl,Training,0,0,48,0.5897674587091335,20.23,37.85380000000001,3.1716780304409156,220.15617759993404,142.58499999999998,2.3540200000000002
3869,3876,5956-39-8,O=CC1=CCC2C(C)(C)CCCC2(C)(C1(C=O)),Training,0,1,94,0.6876928204767676,34.14,67.54700000000004,2.450622155595548,367.1181094709745,234.33899999999994,3.163100000000002
3870,3877,59-67-6,O=C(O)c1cnccc1,Training,0,0,46,0.5998689433499305,50.19,31.196299999999997,2.981454614041131,207.5576620543373,123.11099999999998,0.7797999999999999
3871,3878,59702-31-7,O=C1NCCN(C1(=O))CC,Training,0,0,56,0.47554073534683566,49.410000000000004,35.2637,2.5954277335679676,167.13075145540293,142.15800000000002,-1.0353000000000003
3872,3879,597-25-1,O=P(OC)(OC)N1CCOCC1,Training,0,0,72,0.6207689791325629,48.0,44.01650000000002,2.577214448630608,172.38689879982144,195.15499999999994,0.7195
3873,3880,5975-78-0,O=C1OC(C)CCCC(=O)CCCCCc2cc(O)cc(O)c12,Training,0,0,126,0.7147878989312391,83.83000000000001,85.67910000000003,2.2301987715542246,579.0198314353454,320.385,3.4990000000000028
3874,3881,59804-37-4,O=C(Nc1ncccc1)C3=C(O)c2c(ccs2)S(=O)(=O)N3C,Training,0,1,114,0.8677133347559903,99.59999999999998,81.68330000000003,2.060666749584648,871.6999809705909,337.38200000000006,1.6425
3875,3882,598-38-9,OCC(Cl)Cl,Training,1,1,32,0.5003788036173845,20.23,22.579799999999995,2.5395388613593908,21.609640474436812,114.959,0.7824
3876,3883,598-57-2,O=[N+]([O-])NC,Training,0,1,30,0.3348073817029261,55.17,16.054100000000002,2.8473789230876716,42.91260938324327,76.055,-0.6025
3877,3884,59865-13-3,O=C1NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC(C(=O)N(C)CC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(=O)NC1C)CC(C)C)C(C)C)CC(C)C)CC)C(O)C(C)CC=CC)C(C)C)CC(C)C)CC(C)C)C,Training,0,0,486,0.14792471467331686,278.8,328.4446000000003,4.320268725023782,2325.0756756660257,1202.6349999999986,3.269000000000001
3878,3885,59-87-0,O=C(N)NN=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,74,0.40818931541952863,123.76000000000002,45.67549999999999,2.6374009499939133,382.93815266453123,198.13799999999998,0.19000000000000006
3879,3886,59-89-2,O=NN1CCOCC1,Training,1,1,46,0.4526699090278015,41.900000000000006,28.18699999999999,2.2166579722077144,80.10749561002055,116.12,0.0
3880,3887,5989-27-5,C=C(C)C1CC=C(C)CC1,Training,0,0,56,0.48503449155951595,0.0,45.91200000000003,2.495412226862891,162.8771237954945,136.23799999999997,3.308900000000002
3881,3888,59901-89-2,O=C(c1ccc2OCOc2(c1))C3OC3,Training,1,1,72,0.5176672357656962,48.06,46.635500000000015,1.9499517038518825,395.108513716102,192.17,0.9968
3882,3889,59901-90-5,O=C(OC(c1ccc2OCOc2(c1))C3OC3)C,Training,1,1,90,0.5864325477235538,57.290000000000006,56.812000000000026,1.8711207650919623,452.2092521883251,236.22299999999996,1.4183
3883,3890,59901-91-6,OC(c1ccc2OCOc2(c1))C3OC3,Training,1,1,74,0.7088648605975014,51.22,47.26480000000002,1.9104210733923028,359.1396728870035,194.18599999999998,0.8474999999999999
3884,3891,599-07-5,O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)C(O)C(C(=O)O)(C)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)),Training,0,0,202,0.3825496862530512,115.06000000000002,136.0332,1.6196675547074264,1016.9093023613179,502.69200000000046,5.269100000000005
3885,3892,59-92-7,O=C(O)C(N)Cc1ccc(O)c(O)c1,Training,1,0,76,0.5125069246930147,103.78,49.08680000000002,2.7772680269131413,350.6652327975252,197.19,0.05219999999999958
3886,3893,599-64-4,Oc1ccc(cc1)C(c2ccccc2)(C)C,Training,0,0,82,0.8040228291516069,20.23,66.67680000000004,2.4257059111812187,454.5534417002411,212.292,3.7181000000000024
3887,3894,599-79-1,O=C(O)c3cc(N=Nc1ccc(cc1)S(=O)(=O)Nc2ncccc2)ccc3(O),Training,0,0,142,0.5405882217196541,141.31,100.7296,1.7658464964858716,1130.3973704840953,398.4000000000001,3.7016000000000013
3888,3895,600-14-6,O=C(C(=O)CC)C,Training,0,1,40,0.474822002870191,34.14,25.97899999999999,3.577919926272439,94.25327665163482,100.117,0.5544999999999999
3889,3896,60032-80-6,c1ccc6c(c1)cc3c2ccccc2c4c3c6(cc5c4CCCC5),Training,1,1,114,0.28566733997214694,0.0,102.52600000000004,1.9161868586784674,1147.714893742806,306.40800000000013,6.519200000000005
3890,3897,60-09-3,N(=Nc1ccc(N)cc1)c2ccccc2,Training,1,1,74,0.5789748062022296,50.739999999999995,61.47240000000002,2.152989281939098,446.0532648827137,197.241,3.6842000000000015
3891,3898,60102-37-6,O=C2OCC3=CCN(C)CCC(OC(=O)C1(OC1(C))(CC(C)C2(O)C))C3(=O),Training,1,1,150,0.46926789805360725,105.66999999999999,93.72580000000005,1.9702289880994583,685.5456507833804,381.4250000000001,0.22070000000000106
3892,3899,60110-37-4,O=C(NCc1ccccc1)C(C)(C)Br,Training,0,0,76,0.8268577929301866,29.1,61.294700000000034,2.46429105182416,302.81361205191496,256.143,2.4763
3893,3900,60-11-7,N(=Nc1ccc(cc1)N(C)C)c2ccccc2,Training,1,0,86,0.7203844404050564,27.96,71.38700000000004,2.1154755667127603,486.6355887837592,225.29500000000002,4.168000000000003
3894,3901,60129-60-4,O=C(O)C5(C)(CCCC2(C)(C5(CCC34(CC(=C)C(OC1OC(CO)C(O)C(O)C1(O))(CCC23)C4)))),Training,1,0,192,0.30435006270259285,136.68,121.53900000000007,1.4118830232150374,859.7386789662304,480.5980000000002,1.9791999999999994
3895,3902,60129-67-1,O=[N+]([O-])c2ccc(N=Nc1ccc(cc1)N(CCO)CCO)c(c2)[N+](=O)[O-],Training,1,1,142,0.3876097869519923,154.70000000000002,96.75340000000004,2.226083696888437,833.6945439648748,375.3410000000002,2.7094000000000014
3896,3903,60-13-9,NC(C)Cc1ccccc1,Training,0,0,54,0.6542162175383444,26.02,43.79540000000003,2.5872871851548136,179.17957141667623,135.20999999999998,1.5762999999999998
3897,3904,60197-68-4,O=C(OCC4OC(Oc1cccc2C(=O)c3cccc(O)c3(C(=O)c12))C(OC(=O)C)C(OC(=O)C)C4(OC(=O)C))C,Training,1,1,216,0.3203460031379962,178.02999999999997,133.99779999999996,1.7939292436711487,1428.0598093924602,570.5030000000003,1.6295
3898,3905,602-01-7,O=[N+]([O-])c1cccc(c1[N+](=O)[O-])C,Training,1,1,68,0.5150434173626991,86.28,44.487800000000014,3.427344204506424,374.7553335743196,182.13499999999996,1.8114199999999998
3899,3906,602-06-2,O=C1c6cc(cc(O)c6(C(=O)c2c(O)cc(O)c(c12)c4c(O)cc(O)c3C(=O)c5c(O)cc(cc5(C(=O)c34))C))C,Training,0,0,198,0.17974069109753993,189.65999999999997,137.95479999999992,1.7500423436791368,1806.7760187315077,538.4640000000003,3.7548400000000033
3900,3907,60-23-1,NCCS,Training,0,0,26,0.4190213910899089,26.02,22.9074,1.9747448713915894,8.0,77.15199999999999,-0.12509999999999988
3901,3908,602-38-0,O=[N+]([O-])c2cccc1cccc(c12)[N+](=O)[O-],Training,1,1,80,0.5722102808006498,86.28,57.256800000000005,2.924515991348853,545.6387652577181,218.16799999999998,2.656200000000001
3902,3909,60-24-2,OCCS,Training,0,0,26,0.4198536028422452,20.23,20.938799999999993,1.9747448713915894,8.0,78.136,-0.09150000000000003
3903,3910,60254-83-3,O=C(O)C(NC(=O)C(NC(=O)CNC(=O)CN)Cc1ccccc1)CC(C)C,Training,0,0,154,0.33936910902366485,150.62,103.16230000000006,2.8567554958444807,678.1613751608779,392.45600000000013,-0.5956999999999972
3904,3911,602-60-8,O=[N+]([O-])c2c3ccccc3(cc1ccccc12),Training,1,1,82,0.35644235437100646,43.14,68.10840000000003,2.606456150492522,680.4562652641642,223.231,3.901200000000002
3905,3912,60262-82-0,O=C(O)C6OC(Oc2ccc3ccc4cc1ccccc1c5ccc2c3c45)C(O)C(O)C6(O),Training,0,0,166,0.24969445244442934,116.45000000000002,122.59720000000004,1.5152221270355997,1527.8702045568723,444.4390000000002,3.0082000000000018
3906,3913,60262-85-3,O=C(O)C6OC(Oc2c1ccccc1c3ccc5cccc4ccc2c3c45)C(O)C(O)C6(O),Training,0,0,166,0.2496944524444294,116.45000000000002,122.59720000000004,1.6096579559171642,1512.1202045568725,444.43900000000014,3.0082000000000018
3907,3914,60262-87-5,O=C(O)C6OC(Oc1ccc2cc3ccc4cccc5ccc(c2(c1))c3c45)C(O)C(O)C6(O),Training,0,0,166,0.24969445244442934,116.45000000000002,122.59720000000004,1.4643835537112433,1512.1202045568725,444.4390000000002,3.0082000000000026
3908,3915,602-64-2,O=C1c3ccccc3(C(=O)c2c(O)c(O)c(O)cc12),Training,1,1,94,0.5306472100963359,94.83000000000001,64.74340000000002,2.3958105202140287,745.7418105144527,256.21299999999997,1.5787999999999995
3909,3916,6027-98-1,N3=C(c2[nH]c1cc(OC)ccc1c2CC3)C,Training,0,0,82,0.7778404555031398,37.379999999999995,65.63270000000003,2.2804564542183634,580.8752736714824,214.26799999999994,2.5416000000000007
3910,3917,602-87-9,O=[N+]([O-])c3ccc2c1c3(cccc1CC2),Training,1,1,74,0.5231720907872922,43.14,58.010400000000025,2.483859402971488,564.8389820858141,199.20899999999997,2.8466000000000005
3911,3918,6029-82-9,O=C(OC2CCN1CC=C(CO)C12)C(=CC)C,Training,0,0,94,0.4493927881861741,49.769999999999996,64.45780000000003,2.0304179652640886,372.86086456710467,237.299,0.871
3912,3919,603-02-1,O=[N+]([O-])c1ccc(c(c1C)[N+](=O)[O-])C,Training,1,1,74,0.5349825702680807,86.28,49.224800000000016,3.487347437617343,414.047460699165,196.16199999999998,2.11984
3913,3920,603-34-9,c1ccc(cc1)N(c2ccccc2)c3ccccc3,Training,0,0,92,0.615974434012742,3.24,81.12500000000004,2.1210106325672244,523.7138976114098,245.32500000000002,5.156400000000003
3914,3921,603-35-0,c1ccc(cc1)P(c2ccccc2)c3ccccc3,Training,0,1,92,0.6342115735160806,0.0,85.14800000000004,2.1210106325672244,523.7138976114098,262.29200000000003,3.4448000000000016
3915,3922,603-50-9,O=C(Oc1ccc(cc1)C(c2ncccc2)c3ccc(OC(=O)C)cc3)C,Training,0,1,136,0.5053017377899989,65.49000000000001,100.68400000000004,1.9671554961425297,859.2913062763904,361.39700000000016,4.112400000000003
3916,3923,603-54-3,O=C(N)N(c1ccccc1)c2ccccc2,Training,0,0,80,0.8169339142291369,46.330000000000005,64.60640000000002,2.4372651795739144,428.30597180069816,212.25199999999998,2.9034000000000013
3917,3924,60-35-5,O=C(N)C,Training,0,0,24,0.40103092275538377,43.09,14.868400000000001,2.8030394876740514,29.019550008653873,59.068,-0.5084000000000002
3918,3925,603-83-8,O=[N+]([O-])c1cccc(N)c1C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.2735808215375433,296.4920897763861,152.153,1.48542
3919,3926,603-85-0,O=[N+]([O-])c1cccc(O)c1(N),Training,0,1,58,0.2717247324132533,89.39,39.17360000000001,3.2735808215375433,297.8789117242989,154.12499999999997,0.8826000000000003
3920,3927,603-87-2,O=[N+]([O-])c1cccc(N)c1(O),Training,0,1,58,0.2717247324132533,89.39,39.17360000000001,3.2735808215375433,297.8789117242989,154.125,0.8825999999999998
3921,3928,60391-92-6,O=NN(C(=O)N)CC(=O)O,Training,0,1,56,0.39866276109304183,113.06000000000002,29.7202,3.9563234996223997,167.13075145540296,147.09,-0.8668999999999998
3922,3929,6041-94-7,O=C(Nc1ccccc1)c4cc2ccccc2c(N=Nc3cc(ccc3Cl)Cl)c4(O),Training,1,1,148,0.3248153556986449,74.05,120.64599999999999,1.8019552501257392,1274.4328797983858,436.2980000000001,7.519900000000003
3923,3930,604-35-3,O=C(OC4CC3=CCC1C(CCC2(C)(C(CCC12)C(C)CCCC(C)C))C3(C)CC4)C,Training,0,0,176,0.3166621419881187,26.3,128.6000000000001,1.465992126703058,692.8505165879906,428.7010000000003,7.95950000000001
3924,3931,60448-19-3,O5C6c4cccc3ccc2cc1ccccc1c(c2c34)C56,Training,1,1,98,0.24022938167536195,12.53,85.52700000000004,2.0100905569983545,1077.2526737358062,268.31499999999994,5.272200000000003
3925,3932,60504-57-6,O=C(OC)C3c1cc4C(=O)c5cccc(O)c5(C(=O)c4(c(O)c1C(OC2OC(C)C(O)C(N(C)C)C2)CC3(O)(CC))),Training,1,1,220,0.3330888242464618,163.06000000000003,143.95319999999984,1.687943102797989,1420.4673761708214,569.6070000000003,2.1582999999999997
3926,3933,60-51-5,O=C(NC)CSP(OC)(OC)=S,Training,1,0,72,0.7121170418023706,47.56,54.82770000000003,3.89250063709835,191.13235378876152,229.26299999999998,0.9828999999999999
3927,3934,60516-11-2,O=C(Nc1ccc(cc1)Nc2ccc(cc2)[N+](=O)[O-])C,Training,1,1,102,0.6596944243610442,84.27,77.12480000000002,2.0560477675416062,621.1173175423754,271.276,3.296800000000002
3928,3935,6051-98-5,O=C2c1ccccc1c3c4ccccc4(ccc23),Training,1,0,84,0.44509506734612314,17.07,72.81650000000003,2.2254935420118627,799.5691953307492,230.266,4.051200000000002
3929,3936,6052-68-2,O=C(O)C3NCc2[nH]c1ccccc1c2C3,Training,0,0,82,0.6721550944592912,65.12,60.26620000000002,2.1135269108162316,559.1441441982197,216.24,1.2667999999999997
3930,3937,60564-31-0,O=[N+]([O-])c2cc3[nH]c1ccccc1c3(cc2(N)),Training,1,1,84,0.3805104475471705,84.95,66.87150000000001,2.45577303677508,745.9251824058409,227.22299999999998,2.8114999999999997
3931,3938,60-57-1,O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl,Training,0,0,104,0.3426777863228232,12.53,77.57500000000002,1.802907459793631,516.4228624657378,380.9129999999999,4.481400000000002
3932,3939,605-71-0,O=[N+]([O-])c2cccc1c2(cccc1[N+](=O)[O-]),Training,1,1,80,0.5722102808006498,86.28,57.25680000000001,2.8641111678919358,541.1387652577182,218.16799999999998,2.656200000000001
3933,3940,605-94-7,O=C1C=C(C(=O)C(OC)=C1(OC))C,Training,0,1,70,0.5862837112834052,52.60000000000001,44.81500000000002,3.1907532399946583,322.50640320051133,182.17499999999998,0.5888999999999999
3934,3941,60599-38-4,O=NN(CC(=O)C)CC(=O)C,Training,1,1,62,0.421545926114244,66.81,38.730000000000004,3.8531250010011684,162.66620909401436,158.15699999999998,0.1477999999999997
3935,3942,606-20-2,O=[N+]([O-])c1cccc(c1C)[N+](=O)[O-],Training,1,1,68,0.5150434173626991,86.28,44.487800000000014,3.3454419708109935,342.5053335743196,182.13499999999996,1.81142
3936,3943,606-22-4,O=[N+]([O-])c1cccc(c1(N))[N+](=O)[O-],Training,1,1,68,0.4184019522317551,112.30000000000001,44.163199999999996,3.3454419708109935,343.89215552223243,183.12299999999996,1.0852
3937,3944,606-31-5,O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,72,0.4114749481334959,103.35,45.1383,3.4705423562307702,382.2912232724884,196.11799999999997,1.3155000000000001
3938,3945,606-35-9,O=[N+]([O-])c1cc(c(OC)c(c1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,90,0.5747366517892077,138.65,52.95719999999999,3.625430618211918,477.18394073503225,243.13099999999997,1.4197999999999997
3939,3946,606-37-1,O=[N+]([O-])c2cc1ccccc1c(c2)[N+](=O)[O-],Training,1,1,80,0.5722102808006498,86.28,57.256800000000005,2.8367375455945996,594.3887652577181,218.16799999999998,2.656200000000001
3940,3947,60657-25-2,OC2C=Cc1c3ccc5cccc4ccc(cc1C2(O))c3c45,Training,1,1,106,0.4795480247802584,40.46,90.14660000000005,2.0519023101732183,1045.8298626920148,286.33000000000004,4.005100000000003
3941,3948,6066-82-6,O=C1N(O)C(=O)CC1,Training,0,1,44,0.3425323761630293,57.61000000000001,22.873499999999996,2.7003421243315966,126.21884910034808,115.088,-0.47540000000000004
3942,3949,6068-96-8,OOCCC,Training,1,1,32,0.390606564095757,29.46,18.871799999999997,2.19060968716425,12.36452797660028,76.095,0.8859999999999999
3943,3950,607-30-7,ONc2cccc1ccccc12,Training,1,1,60,0.6267307753584164,32.26,49.35720000000002,2.7909670297392646,392.4656418352572,159.188,2.6409000000000002
3944,3951,607-35-2,O=[N+]([O-])c2cccc1cccnc12,Training,1,1,64,0.49121081405272493,56.03,48.39740000000002,2.8309756583676706,462.6262845243794,174.159,2.143
3945,3952,607-57-8,O=[N+]([O-])c2ccc3c1ccccc1Cc3(c2),Training,1,1,78,0.4580063651015218,43.14,61.33840000000003,2.1753580684432072,590.2365074060834,211.21999999999997,3.1660000000000013
3946,3953,607-59-0,N(=Nc1cccc2ccccc12)c3ccc(cc3)N(C)C,Training,1,1,104,0.5942824331557091,27.96,88.89300000000004,1.9069985208696183,768.5802477036193,275.355,5.321200000000004
3947,3954,60768-66-3,O=[N+]([O-])c2ccc1c(cns1)c2,Training,1,1,60,0.4989745387229236,56.03,46.274400000000014,2.676772326608393,437.653925895611,180.188,2.2044999999999995
3948,3955,60784-46-5,O=NN(C(=O)NCCO)CCCl,Training,1,1,70,0.3655165308382802,82.0,43.705500000000015,3.76615173955013,154.8738711324017,195.606,-0.08949999999999991
3949,3956,607-91-0,O(c1cc(cc2OCOc12)CC=C)C,Training,0,0,74,0.6866314906407247,27.69,53.01800000000002,2.4313271343440146,357.79543102653986,192.21399999999997,2.1524
3950,3957,60-80-0,O=C1C=C(N(N1c2ccccc2)C)C,Training,0,0,72,0.6656235641878139,26.93,55.74700000000003,2.6880057866501375,493.75123770895794,188.23000000000002,1.4844199999999999
3951,3958,60-82-2,O=C(c1c(O)cc(O)cc1(O))CCc2ccc(O)cc2,Training,0,0,104,0.6413414351612071,97.99000000000001,72.19470000000003,2.10895270996671,608.2072870426173,274.27199999999993,2.3245000000000005
3952,3959,608-25-3,Oc1cccc(O)c1C,Training,0,0,48,0.5485235528461614,40.46,34.508599999999994,3.2478347337367026,197.9061775999341,124.13899999999998,1.4062199999999998
3953,3960,608-71-9,Oc1c(c(c(c(c1Br)Br)Br)Br)Br,Training,0,0,66,0.39302429393032645,20.23,66.60679999999999,3.6035674514745475,230.20322477240757,488.59299999999996,5.204700000000001
3954,3961,60872-63-1,O=C2OC1C(=O)C(=CCN(C)CC1)COC(=O)C(OC(=O)C)(C)C(C)CC2(=CC),Training,1,1,160,0.3670086748375761,99.21000000000001,103.75200000000007,2.475234407094507,754.1285688869322,407.46300000000014,1.5802999999999996
3955,3962,60877-79-4,n2c1c(cc(cc1Cl)Cl)c(N)s2,Training,1,1,62,0.7383881969774914,38.91,54.052400000000006,2.9242062797931907,438.14415089128414,219.096,3.1853000000000007
3956,3963,60877-83-0,Oc3ccc(C=Nc1c2cc(cc(c2(ns1))Cl)Cl)cc3,Training,1,1,100,0.6700877895568398,45.480000000000004,85.00080000000001,2.004396634484601,796.7891603187908,323.20400000000006,5.059300000000001
3957,3964,60877-85-2,O=[N+]([O-])c3ccc(C=Nc1c2cc(cc(c2(ns1))Cl)Cl)cc3,Training,1,1,110,0.3666532723617519,68.39,89.99040000000001,1.9378193814669091,890.9893831648641,352.202,5.261900000000001
3958,3965,60877-86-3,N(=Cc1ccccc1)c2c3ccccc3(ns2),Training,0,1,82,0.6182575151110433,25.25,73.31600000000003,1.979669984457233,656.0536391258361,238.315,4.046900000000002
3959,3966,60877-90-9,Oc3ccccc3(C=Nc1c2ccccc2(ns1)),Training,0,1,88,0.7077329777168239,45.480000000000004,74.98080000000003,1.9988474987466853,718.3956658155007,254.31400000000002,3.752500000000002
3960,3967,60877-91-0,Oc3cccc(C=Nc1c2ccccc2(ns1))c3,Training,1,0,88,0.7077329777168239,45.480000000000004,74.98080000000002,1.9686671818409875,718.3956658155007,254.31400000000002,3.752500000000002
3961,3968,60877-92-1,Oc3ccc(C=Nc1c2ccccc2(ns1))cc3,Training,1,0,88,0.707732977716824,45.480000000000004,74.98080000000003,1.9415334700975961,701.1456658155008,254.31400000000005,3.7525000000000013
3962,3969,60877-99-8,O=[N+]([O-])c3ccc(C=Nc1c2ccccc2(ns1))cc3,Training,1,1,98,0.4148718521967377,68.39,79.97040000000003,1.8809675524959246,793.5440478209541,283.312,3.9551000000000016
3963,3970,60878-02-6,O=[N+]([O-])c3oc(C=Nc1c2ccccc2(ns1))cc3,Training,1,1,94,0.4148597234387212,81.53,72.23640000000003,1.9103439651595886,775.2263959880669,273.273,3.5481000000000007
3964,3971,60883-97-8,O=S(=O)(c1ccc(cc1)C)N3C4c5ccccc5(c2ccccc2C34),Training,1,1,124,0.641815854064007,37.15,97.56380000000003,1.672343496010782,1035.388731543946,347.4390000000001,4.462320000000004
3965,3972,6088-51-3,Oc1ccc2cc(ccc2(c1))SSc3ccc4cc(O)ccc4(c3),Training,0,0,118,0.4313629646538778,40.46,102.93960000000001,1.5554559071166154,958.8233342877128,350.4640000000001,6.203600000000003
3966,3973,608-93-5,c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,0,60,0.4510272795995529,0.0,51.49200000000001,3.455546483817783,267.2643837476986,250.339,4.9536
3967,3974,60905-56-8,OC(Nc1c2ccccc2(ns1))C(Cl)(Cl)Cl,Training,0,1,86,0.6594924143832113,45.15,69.53950000000002,2.2822857153055605,496.7049092657186,297.59399999999994,3.3968
3968,3975,609-15-4,O=C(OCC)C(C(=O)C)Cl,Training,0,0,58,0.35126872765994904,43.370000000000005,36.955000000000005,3.8231925262701543,143.92835504489477,164.58799999999997,0.7458999999999998
3969,3976,609-19-8,Oc1cc(c(c(c1)Cl)Cl)Cl,Training,0,0,54,0.6324908101043021,20.23,43.136800000000015,3.310532874722407,236.16499587006643,197.448,3.3523999999999994
3970,3977,609-20-1,Nc1cc(c(N)c(c1)Cl)Cl,Training,1,0,54,0.5961795646314729,52.04,45.2868,3.310532874722407,236.91988337222992,177.03400000000002,2.1578
3971,3978,60-93-5,OC(c2ccnc1ccc(OC)cc12)C3N4CCC(C3)C(C=C)C4,Training,0,0,126,0.8776016184783941,45.59000000000001,95.02680000000005,1.6870853618182946,760.3873010425311,324.4240000000001,3.1732000000000014
3972,3979,609-65-4,O=C(c1ccccc1Cl)Cl,Training,1,0,52,0.599314470189157,17.07,41.63550000000001,3.1529414466808685,257.53794892648057,175.01399999999998,2.719000000000001
3973,3980,60967-89-7,OC2C=Cc1c3cc4ccccc4(cc3(ccc1C2(O))),Training,1,1,98,0.6094202746465475,40.46,81.45460000000003,2.0956354656541185,848.5358923439028,262.308,3.4141000000000026
3974,3981,60971-98-4,O=C(OC)C=1C(=O)OC(O)(C=1C)C,Training,0,1,72,0.4509020064347791,72.83000000000001,41.43180000000001,3.1343299662466793,299.65624710538367,186.16299999999998,-0.25880000000000014
3975,3982,6098-44-8,O=C(ON(c2ccc3c1ccccc1Cc3(c2))C(=O)C)C,Training,1,1,106,0.6438878859519122,46.61,79.61000000000003,1.994487016339884,736.5651214919948,281.31100000000004,3.0888000000000018
3976,3983,6098-45-9,O=C(ON(c2ccc3c1ccccc1Cc3(c2))C(=O)C)c4ccccc4,Training,1,1,128,0.5074272711146789,46.61,99.70150000000001,1.634745547875672,995.2790158876695,343.38200000000006,4.382700000000003
3977,3984,60991-01-7,O=[N+]([O-])c3cccc(C=Nc1c2ccccc2(ns1))c3,Training,1,1,98,0.4148718521967377,68.39,79.97040000000003,1.9402714218784953,810.7940478209542,283.31199999999995,3.9551000000000016
3978,3985,610-14-0,O=C(c1ccccc1[N+](=O)[O-])Cl,Training,1,1,62,0.40212650624829405,60.209999999999994,43.27990000000001,3.2670761957037717,304.17830270259753,185.56599999999997,1.9737999999999998
3979,3986,610-15-1,O=C(N)c1ccccc1[N+](=O)[O-],Training,1,1,62,0.5176201644204088,86.23,41.61430000000001,3.2670761957037717,302.17830270259753,166.13599999999994,0.6937
3980,3987,610-28-6,O=C(O)c1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,78,0.5923677440348533,123.58000000000001,46.7101,3.396348978240987,454.7936738455577,212.11699999999996,1.2012
3981,3988,610-30-0,O=C(O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],Training,1,1,78,0.5923677440348533,123.58000000000001,46.7101,3.3963489782409866,454.7936738455577,212.11699999999996,1.2011999999999998
3982,3989,61034-40-0,O=NN2CC(N(C(=O)c1ccccc1)C(C)C2)C,Training,0,0,96,0.7499649749444441,52.980000000000004,68.90350000000004,2.1774028097829747,423.1223139612901,247.298,1.9028
3983,3990,610-39-9,O=[N+]([O-])c1ccc(cc1[N+](=O)[O-])C,Training,1,1,68,0.5150434173626991,86.28,44.487800000000014,3.3486590713152182,374.7553335743196,182.13499999999996,1.8114199999999998
3984,3991,610-48-0,c2ccc3cc1c(cccc1C)cc3(c2),Training,0,1,72,0.4656830848993307,0.0,66.19100000000003,2.532561174306745,635.6567221133736,192.26099999999997,4.301420000000002
3985,3992,610-49-1,Nc1cccc2cc3ccccc3(cc12),Training,1,1,72,0.42835853156085796,26.02,65.86640000000001,2.5325611743067453,640.957112138695,193.249,3.5752000000000015
3986,3993,61064-66-2,c1ccc3c(c1)c2ccc(cc2C3)NCl,Training,1,1,74,0.608822168865971,12.03,64.15970000000003,2.1818027616860505,519.69444448744,215.68299999999996,3.823500000000002
3987,3994,610-66-2,N#CCc1ccccc1[N+](=O)[O-],Training,1,0,60,0.4901800815801378,66.92999999999999,42.41340000000001,3.1015259479674304,341.15625140819,162.14799999999994,1.66088
3988,3995,610-67-3,O=[N+]([O-])c1ccccc1(OCC),Training,1,1,64,0.5105963347137601,52.370000000000005,44.26540000000003,2.9976300631078683,285.3863912728923,167.16399999999996,1.9935
3989,3996,610-88-8,O=C1NC(C(O)=C1C(=O)C)C(C)CC,Training,0,0,78,0.661339199013469,66.4,51.72150000000003,2.9840828278394227,306.48897170175564,197.23399999999998,0.9319999999999997
3990,3997,6109-97-3,Nc1ccc3c(c1)c2ccccc2n3CC,Training,1,1,80,0.6130547766005146,30.95,69.53040000000003,2.5858854200602135,664.8577367290684,210.28,3.396600000000002
3991,3998,611-06-3,O=[N+]([O-])c1ccc(cc1Cl)Cl,Training,1,1,58,0.5065691418971878,43.14,43.11640000000001,3.1960696621259204,300.6337992264623,192.00099999999998,2.9016
3992,3999,611-09-6,O=C1Nc2ccc(cc2(C1(=O)))[N+](=O)[O-],Training,1,1,70,0.4031283205699953,89.31,46.056599999999996,2.567139461131591,466.40912554155096,192.12999999999997,0.7296
3993,4000,611-13-2,O=C(OC)c1occc1,Training,0,1,48,0.528065214128836,39.44,30.047499999999996,2.770351770759627,188.0777065981282,126.11099999999996,1.0661999999999998
3994,4001,6111-78-0,c1ccc3c(c1)ccc2cc4cccc(c4(cc23))C,Training,1,1,90,0.2837498834433012,0.0,83.69700000000003,2.271705497329529,916.7400111490208,242.32099999999997,5.454620000000003
3995,4002,611-22-3,ONc1ccccc1C,Training,1,1,48,0.5578629033773944,32.26,36.58820000000001,3.0065240073265844,197.86256853719752,123.15499999999997,1.79612
3996,4003,611-23-4,O=Nc1ccccc1C,Training,1,0,46,0.524314112981014,29.43,36.63400000000001,3.1479791300397526,219.91106510209755,121.13899999999997,2.39292
3997,4004,611-32-5,n1cccc2cccc(c12)C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.913161163604861,374.03449039867854,143.18899999999996,2.5432200000000007
3998,4005,611-33-6,n1cccc2cccc(c12)Cl,Training,1,1,54,0.5821504570721324,12.89,46.75300000000002,2.913161163604861,378.7244463345713,163.60699999999997,2.888200000000001
3999,4006,611-35-8,n1ccc(c2ccccc12)Cl,Training,1,1,54,0.5821504570721324,12.89,46.75300000000002,2.9131611636048604,378.7244463345713,163.60699999999997,2.888200000000001
4000,4007,611-36-9,Oc1ccnc2ccccc12,Training,0,0,54,0.6141033567827179,33.120000000000005,43.407800000000016,2.9131611636048604,378.7244463345712,145.16099999999997,1.9404
4001,4008,611-53-0,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2)I,Training,0,0,94,0.5929292401778488,110.60000000000001,67.24600000000002,2.303204355201901,477.799037414529,353.116,-0.9292000000000002
4002,4009,61166-04-9,Nc1ccc3c(c1)c2ccccc2n3C,Training,1,1,74,0.5505262481826014,30.95,64.83740000000002,2.6370988002671214,649.9894248511663,196.25300000000001,2.9137000000000013
4003,4010,61166-05-0,O=[N+]([O-])c1ccc3c(c1)c2ccccc2n3C,Training,1,1,84,0.4720668693145511,48.07,67.07940000000002,2.501718100300984,743.5939035808241,226.23499999999999,3.239700000000002
4004,4011,61203-01-8,O=C(C(=C)Br)C,Training,1,1,34,0.5157537128107642,17.07,28.747999999999994,3.567703455043203,73.5488750216347,148.987,1.484
4005,4012,612-12-4,c1ccc(c(c1)CCl)CCl,Training,0,0,54,0.6052576950671241,0.0,45.55600000000002,2.9640000939238016,185.1674941941729,175.058,3.164200000000002
4006,4013,612-22-6,O=[N+]([O-])c1ccccc1CC,Training,0,0,58,0.4797851049380659,43.14,42.474400000000024,3.121219318886156,270.54949758389114,151.16499999999996,2.1572000000000005
4007,4014,612-23-7,O=[N+]([O-])c1ccccc1CCl,Training,1,1,58,0.38948169603836147,43.14,42.65340000000002,3.121219318886156,274.8980131294879,171.58299999999997,2.3336000000000006
4008,4015,612-25-9,O=[N+]([O-])c1ccccc1CO,Training,0,0,58,0.5104912225456048,63.370000000000005,39.01920000000002,3.121219318886156,272.1431256273244,153.13699999999997,1.0871
4009,4016,612-41-9,O=C(O)C=Cc1ccccc1[N+](=O)[O-],Training,0,1,72,0.4496141808784356,80.44,49.76620000000001,3.074465286111836,397.55335715415833,193.158,1.6925999999999999
4010,4017,612-57-7,n1cccc2cc(ccc12)Cl,Training,1,1,54,0.5821504570721324,12.89,46.75300000000002,2.828901215620696,383.97444633457127,163.60699999999997,2.888200000000001
4011,4018,612-58-8,n1cc(cc2ccccc12)C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.8289012156206965,379.2844903986785,143.18899999999996,2.5432200000000007
4012,4019,612-59-9,n1cc(cc2ccccc12)Cl,Training,0,1,54,0.5821504570721324,12.89,46.75300000000002,2.8289012156206965,383.97444633457127,163.60699999999997,2.888200000000001
4013,4020,612-60-2,n1cccc2ccc(cc12)C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.828901215620696,379.2844903986785,143.18899999999996,2.5432200000000007
4014,4021,612-62-4,n1c2ccccc2(ccc1Cl),Training,0,1,54,0.5445786763406579,12.89,46.75300000000002,2.8289012156206956,383.97444633457127,163.60699999999997,2.888200000000001
4015,4022,612-64-6,O=NN(c1ccccc1)CC,Training,0,1,58,0.4884006482886139,32.67,45.25700000000003,2.818423603658462,222.79348430668873,150.18099999999995,2.1943
4016,4023,612-83-9,Nc1ccc(cc1Cl)c2ccc(N)c(c2)Cl,Training,1,1,82,0.7586739279140475,52.04,70.7228,2.5020803743746223,489.037124074059,253.132,3.8248000000000006
4017,4024,613-12-7,c1ccc2cc3cc(ccc3(cc2(c1)))C,Training,1,1,72,0.4656830848993307,0.0,66.19100000000002,2.4749364421790014,635.6567221133736,192.26099999999997,4.301420000000002
4018,4025,613-35-4,O=C(Nc1ccc(cc1)c2ccc(cc2)NC(=O)C)C,Training,1,1,102,0.8971651230927978,58.2,80.48540000000004,2.1463398885799014,558.4300614555088,268.316,3.2704000000000013
4019,4026,613-47-8,ONc1ccc2ccccc2(c1),Training,1,1,60,0.6267307753584164,32.26,49.35720000000001,2.673996462761564,397.7156418352572,159.188,2.640900000000001
4020,4027,613-50-3,O=[N+]([O-])c1ccc2ncccc2(c1),Training,1,1,64,0.49121081405272493,56.03,48.397400000000026,2.6860346638769905,467.8762845243794,174.159,2.143
4021,4028,613-65-0,N(=Nc1ccc2ccccc2(c1))c3ccc(cc3)N(C)C,Training,1,1,104,0.5942824331557091,27.96,88.89300000000004,1.8313964277189654,773.8302477036192,275.355,5.321200000000004
4022,4029,6138-79-0,n1ccccc1C(=CCN2CCCC2)c3ccc(cc3)C,Training,0,0,108,0.8424584892828999,16.130000000000003,88.16900000000005,1.9000053066067313,593.223297077164,278.39899999999994,3.917520000000003
4023,4030,613-93-4,O=C(NC)c1ccccc1,Training,0,0,52,0.6122319116423771,29.1,39.83220000000002,2.8526279288191434,217.9590174505521,135.16599999999997,1.0462
4024,4031,614-00-6,O=NN(c1ccccc1)C,Training,1,0,52,0.45842308731594017,32.67,40.64000000000003,2.8420150159808886,210.10590854015385,136.15399999999997,1.8042
4025,4032,61421-82-7,n3c1ccccc1c(Nc2ccc(OC)cc2)c4ccccc34,Training,1,1,112,0.5318669640682183,34.150000000000006,95.52570000000001,1.908519081049725,923.5972356427056,300.36100000000005,5.140200000000003
4026,4033,61421-83-8,Oc1ccc(cc1)Nc3c4ccccc4(nc2ccccc23),Training,1,1,106,0.4092889535905997,45.15,90.63850000000002,1.9725257808696763,907.799079662607,286.33400000000006,4.837200000000003
4027,4034,61422-45-5,O=C1NC(=O)N(C=C1(F))C(=O)NCCCCCC,Training,0,0,100,0.7655989142058964,83.96000000000001,64.21940000000002,2.5954694434216683,521.0001021349636,257.26499999999993,0.8136999999999994
4028,4035,61434-48-8,O=C1c3ccccc3(C(=O)c2c(OC)c(c(OC)cc12)CO),Training,0,1,112,0.8000616670506616,72.83000000000001,78.77580000000003,2.3729823839274227,791.8765736288582,298.294,1.9715000000000003
4029,4036,61439-60-9,O=S(=O)(OCCc2ccc(OCc1ccccc1)cc2)C,Training,1,1,112,0.7381555984835702,52.60000000000001,81.71580000000004,1.815625905344365,648.4361487899018,306.38300000000004,2.784300000000001
4030,4037,614-45-9,O=C(OOC(C)(C)C)c1ccccc1,Training,1,0,76,0.5358459686432845,35.53,52.69550000000004,2.5234346104953915,298.05872454975145,194.23000000000002,2.573500000000001
4031,4038,614-48-2,O=C(C=Cc1cccc(c1)[N+](=O)[O-])c2ccccc2,Training,0,1,94,0.3624325584082813,60.209999999999994,72.90290000000002,2.1694586983315522,632.848763379062,253.257,3.4909000000000026
4032,4039,6146-52-7,O=[N+]([O-])c1ccc2[nH]ccc2(c1),Training,1,1,60,0.5150496405207086,58.93,44.95310000000001,2.676772326608393,433.30541035001426,162.148,2.0761
4033,4040,61477-94-9,OC(c1ncccc1)(c2ccccc2)CCCN3C(C)CCCC3C,Training,0,1,134,0.8499586361459243,36.36000000000001,102.39280000000007,1.7491415252527145,594.0915000290913,338.4950000000001,4.360600000000004
4034,4041,61477-96-1,O=C(O)C4N3C(=O)C(NC(=O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)c2ccccc2)C3SC4(C)(C),Training,0,0,192,0.34480740182688646,156.43,127.34020000000001,1.5080340161046577,1127.109136648965,517.5640000000003,-0.24029999999999574
4035,4042,6149-33-3,O=[N+]([O-])c2ccc(Oc1ccc(N)cc1)cc2,Training,1,1,86,0.49910553921833267,78.39,64.02480000000001,2.1337521576418896,520.4519342475282,230.223,2.9693000000000005
4036,4043,6149-34-4,O=[N+]([O-])c1ccc(cc1)Nc2ccc(N)cc2,Training,1,0,86,0.4813453665772828,81.19,67.23350000000002,2.133752157641889,520.4519342475282,229.23899999999998,2.9206000000000003
4037,4044,614-95-9,O=NN(C(=O)OCC)CC,Training,1,1,58,0.44284467502553254,58.97,35.196999999999996,3.7613166182883355,126.06147084052891,146.146,1.1462
4038,4045,615-53-2,O=NN(C(=O)OCC)C,Training,1,1,52,0.4112404957995328,58.97,30.579999999999988,3.583388067911339,114.38037532843023,132.119,0.7561000000000001
4039,4046,61-57-4,O=C1NCCN1c2ncc([N+](=O)[O-])s2,Training,1,1,74,0.5757224113100227,88.37,49.51310000000001,2.2393591762857787,390.1832651623677,214.20600000000002,0.5808999999999997
4040,4047,616-40-0,NN(CC)CC,Training,0,1,38,0.38576035450906304,29.259999999999998,27.108399999999985,2.7541847860376616,24.72905595320056,88.154,0.20189999999999975
4041,4048,616-44-4,c1cscc1C,Training,0,0,32,0.4656159934955298,0.0,29.05599999999999,3.049648321313926,107.4988650600484,98.16999999999999,2.05652
4042,4049,6164-98-3,N(=CN(C)C)c1ccc(cc1C)Cl,Training,0,0,70,0.5247971770981512,15.6,58.028000000000034,2.8972050907216187,318.70082633507934,196.68099999999998,2.8698200000000016
4043,4050,616-69-3,O=[N+]([O-])c1cc(c(c(c1)C)C)[N+](=O)[O-],Training,0,1,74,0.5349825702680807,86.28,49.22480000000001,3.4275044779343165,414.047460699165,196.16199999999998,2.11984
4044,4051,616-72-8,O=[N+]([O-])c1cc(c(cc1C)C)[N+](=O)[O-],Training,1,1,74,0.5349825702680807,86.28,49.22480000000001,3.417888614933086,378.7974606991651,196.16199999999998,2.11984
4045,4052,616-91-1,O=C(O)C(NC(=O)C)CS,Training,1,0,58,0.49154271343709494,66.4,39.09350000000001,3.833483296499401,147.8284895747849,163.198,-0.4944999999999999
4046,4053,61691-82-5,O=C(OC(C=C)c1ccc(OC)cc1)C,Training,1,1,80,0.5604935730921786,35.53,57.698000000000036,2.823791664225438,340.3897938525445,206.24099999999999,2.4854000000000003
4047,4054,61691-83-6,O=C(OC(C=C)c2ccc(OC)c1ccccc12)C,Training,1,1,98,0.6185670797383473,35.53,75.20400000000005,2.602738201349512,616.4201971392611,256.301,3.638600000000003
4048,4055,61695-72-5,O1CC1c3c5ccccc5(cc2c4ccccc4(ccc23)),Training,1,1,100,0.26237535484795566,12.53,87.65300000000003,2.054774344184297,996.3409862979379,270.331,5.217500000000004
4049,4056,61695-73-6,O1CC1c3c4ccccc4(cc2ccccc23),Training,1,1,82,0.44469816361662023,12.53,70.14700000000003,2.234331090088277,656.8738734434361,220.271,4.064300000000003
4050,4057,61695-74-7,O1CC1c5ccc2ccc3cccc4ccc5(c2c34),Training,1,1,90,0.35036563275283356,12.53,78.83900000000004,2.1021239674694367,902.9790116234004,244.29299999999998,4.655300000000002
4051,4058,61734-86-9,O=NN(CCCCO)CCCCC,Training,1,1,78,0.34154423998899885,52.900000000000006,53.212800000000044,3.3370759509002665,110.18232914046628,188.27099999999996,1.9325
4052,4059,61734-88-1,O=NN(CC)CCCO,Training,1,1,54,0.434098704479016,52.900000000000006,34.74479999999999,3.195411846275167,77.35824643629124,132.163,0.37210000000000004
4053,4060,61734-89-2,O=NN(CCC(=O)C)CCCC,Training,1,1,70,0.4339242903396875,49.74,47.57400000000003,3.5229879076328428,147.99328661116544,172.22799999999995,1.749
4054,4061,61734-90-5,O=NN(CC(=O)CC)CCCC,Training,1,1,70,0.4339242903396875,49.74,47.57400000000003,3.6622390721100717,147.99328661116544,172.22799999999995,1.749
4055,4062,617-35-6,O=C(OCC)C(=O)C,Training,0,0,46,0.3804020841804368,43.370000000000005,27.313999999999986,3.4904530666021536,106.24140984101263,116.11599999999999,0.13849999999999996
4056,4063,61740-00-9,O=C4Oc2c(c(OC)cc1OC3OC=CC3(c12))C5=C4C(O)CC5,Training,1,1,118,0.8124972440511329,78.13000000000001,79.69880000000003,1.9235266583958412,925.0511164682891,314.29300000000006,2.1272
4057,4064,61756-39-6,O=C1C(=CC(C(=O)C)=C1C(C)(C)C)C(C)(C)C,Training,0,0,94,0.695821825523817,34.14,69.70700000000004,3.3850126154116973,434.5227282628546,234.33899999999997,3.4733000000000027
4058,4065,61-76-7,Oc1cccc(c1)C(O)CNC,Training,0,0,66,0.6190573678793355,52.49,46.993300000000026,2.732558067587228,250.03878061771366,167.20799999999997,0.6449999999999999
4059,4066,61-82-5,n1c[nH]nc1N,Training,0,0,32,0.4401655824084768,67.59,20.795100000000005,3.049648321313926,109.10850553448522,84.08200000000001,-0.6131000000000002
4060,4067,618-39-3,N=C(N)c1ccccc1,Training,0,0,46,0.42078871213582203,49.870000000000005,37.458100000000016,2.981454614041131,203.415952604261,120.15499999999996,0.9706700000000004
4061,4068,61841-39-2,O=[N+]([O-])c1cc(ccc1(N))c2ccc(N)cc2,Training,1,1,86,0.469291083793865,95.17999999999999,67.35720000000002,2.495686541413943,564.4634663423765,229.23899999999998,2.4262000000000006
4062,4069,61845-52-1,ON3c4ccccc4(C(OCC)=CC3(c1ccccc1)(c2ccccc2)),Training,0,0,130,0.7050643964331191,32.7,103.97450000000002,2.0405624216480795,879.7074477803766,343.42600000000004,5.217000000000004
4063,4070,618-46-2,O=C(c1cccc(c1)Cl)Cl,Training,1,0,52,0.599314470189157,17.07,41.63550000000001,3.069899265759275,257.53794892648057,175.01399999999998,2.719000000000001
4064,4071,618-87-1,O=[N+]([O-])c1cc(N)cc(c1)[N+](=O)[O-],Training,1,1,68,0.4184019522317551,112.30000000000001,44.163199999999996,3.263407613099896,343.89215552223243,183.123,1.0852
4065,4072,6190-65-4,n1c(nc(nc1NC(C)C)Cl)N,Training,0,0,66,0.7204616703797143,76.72,48.00810000000001,2.8547068906573174,254.39099680660752,187.634,0.9275
4066,4073,619-15-8,O=[N+]([O-])c1ccc(c(c1)C)[N+](=O)[O-],Training,1,1,68,0.5150434173626991,86.28,44.487800000000014,3.20210543758907,374.7553335743196,182.13499999999996,1.81142
4067,4074,619-17-0,O=C(O)c1ccc(cc1(N))[N+](=O)[O-],Training,1,1,68,0.4006474964746409,106.46000000000001,44.4681,3.2021054375890703,374.7553335743196,182.13499999999996,0.8752
4068,4075,619-23-8,O=[N+]([O-])c1cccc(c1)CCl,Training,1,1,58,0.38948169603836147,43.14,42.65340000000002,3.0058892189147395,274.8980131294879,171.58299999999997,2.3336000000000006
4069,4076,619-24-9,N#Cc1cccc(c1)[N+](=O)[O-],Training,1,0,54,0.44691763298907,66.92999999999999,37.81140000000001,3.13284260420202,327.45761299679043,148.12099999999998,1.4664799999999996
4070,4077,619-25-0,O=[N+]([O-])c1cccc(c1)CO,Training,0,0,58,0.5104912225456048,63.370000000000005,39.01920000000002,3.0058892189147395,272.1431256273244,153.13699999999997,1.0871
4071,4078,619-67-0,O=C(O)c1ccc(cc1)NN,Training,0,0,58,0.429758402623504,75.35,41.211400000000005,2.9138015626758045,255.64801312948788,152.15299999999996,0.6704
4072,4079,619-72-7,N#Cc1ccc(cc1)[N+](=O)[O-],Training,0,1,54,0.44691763298907,66.92999999999999,37.81140000000001,3.031638968107444,310.2076129967904,148.12099999999998,1.4664799999999996
4073,4080,619-73-8,O=[N+]([O-])c1ccc(cc1)CO,Training,0,0,58,0.5104912225456048,63.370000000000005,39.01920000000002,2.9138015626758045,254.89312562732442,153.13699999999997,1.0871
4074,4081,619-80-7,O=C(N)c1ccc(cc1)[N+](=O)[O-],Training,1,1,62,0.5176201644204088,86.23,41.61430000000001,3.006149833729547,284.9283027025975,166.13599999999994,0.6937
4075,4082,619-89-6,O=C(O)C=Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,72,0.4496141808784356,80.44,49.766200000000005,2.834421494278138,380.30335715415833,193.158,1.6925999999999999
4076,4083,619-90-9,O=C(OCc1ccc(cc1)[N+](=O)[O-])C,Training,1,1,74,0.4174666573167121,69.44,48.56640000000002,2.639112218306852,344.33451632505984,195.17399999999998,1.6579
4077,4084,61996-71-2,O=S(=O)(O)Oc1ccc2ccc4c5ccccc5(cc3ccc1c2c34),Training,0,0,122,0.2793645625530675,63.60000000000001,99.82860000000005,2.013382501455168,1387.33855052251,348.37900000000013,4.918800000000003
4078,4085,620-02-0,O=Cc1oc(cc1)C,Training,0,1,42,0.511297688774923,30.21,28.832499999999992,2.996351569493271,188.16353462744055,110.11199999999998,1.40052
4079,4086,6201-87-2,O=C(O)c1cc(N)cc(c1(O))S(=O)(=O)O,Training,0,0,82,0.31804979900271413,137.92,49.2931,3.6338940475018227,520.527101911237,233.201,-0.08069999999999966
4080,4087,62018-89-7,O=NN(CCO)CCCCO,Training,1,1,66,0.3069725070238913,73.13000000000001,40.77360000000001,3.276059486028382,99.82818531582762,162.189,-0.2654
4081,4088,62018-91-1,O=NN(CCCC)CC(O)CCO,Training,1,1,78,0.4318929877126324,73.13000000000001,49.985600000000034,3.6206155566463094,132.5575467019263,190.243,0.5132000000000001
4082,4089,62018-92-2,O=NN(CCC(=O)O)CCCC,Training,1,1,70,0.46539535032348195,69.97,44.52880000000002,3.5229879076328428,149.58691465459873,174.19999999999996,1.2446000000000002
4083,4090,620-22-4,N#Cc1cccc(c1)C,Training,0,0,44,0.5085022668084197,23.79,35.894000000000005,3.11920179192052,244.98970244066405,117.15099999999997,1.8667
4084,4091,620-25-7,ONc1cccc(c1)C,Training,1,1,48,0.5578629033773944,32.26,36.58820000000001,2.936866102336592,197.86256853719752,123.15499999999997,1.79612
4085,4092,620-26-8,O=Nc1cccc(c1)C,Training,0,0,46,0.524314112981014,29.43,36.63400000000001,3.0707606817835655,219.91106510209755,121.13899999999997,2.39292
4086,4093,6203-18-5,O=CC=Cc1ccc(cc1)N(C)C,Training,0,0,68,0.5167634603447244,20.310000000000002,55.86700000000003,2.8062247067530026,298.37124698110614,175.231,1.9647
4087,4094,620-88-2,O=[N+]([O-])c2ccc(Oc1ccccc1)cc2,Training,1,1,80,0.5820708779863214,52.370000000000005,59.61240000000003,2.143385024320089,479.3768764819447,215.20800000000003,3.387100000000001
4088,4095,620-89-3,O=[N+]([O-])c1ccc(cc1)Nc2ccc(cc2)C,Training,1,0,86,0.6440308640841845,55.17,67.55810000000002,2.1337521576418896,518.1206554225114,228.25099999999998,3.6468200000000017
4089,4096,621-31-8,Oc1cccc(c1)NCC,Training,1,1,54,0.6513018147494701,32.26,42.27050000000001,2.7463063750318577,210.1674941941729,137.182,1.8239999999999996
4090,4097,621-33-0,O(c1cccc(N)c1)CC,Training,1,1,54,0.6290814951669368,35.25,42.02340000000001,2.7463063750318577,210.16749419417292,137.18200000000002,1.6675
4091,4098,621-42-1,O=C(Nc1cccc(O)c1)C,Training,0,0,58,0.6360784721720714,49.33,42.41050000000002,2.7909314514807626,270.54949758389114,151.16499999999996,1.3506
4092,4099,621-52-3,O=[N+]([O-])c1cccc(OCC)c1,Training,0,1,64,0.5105963347137601,52.370000000000005,44.26540000000002,2.877622885487129,285.3863912728923,167.16399999999996,1.9935
4093,4100,621-64-7,O=NN(CCC)CCC,Training,1,1,54,0.4195541346427285,32.67,37.95,3.2852998242074736,69.45811190640113,130.191,1.7898
4094,4101,6217-22-7,O=C1C(=O)c4cccc3ccc2cccc1c2c34,Training,0,1,84,0.3448655030574124,34.14,73.87200000000003,2.6168940503121574,919.2843154769896,232.238,2.7422000000000013
4095,4102,621-77-2,N(CCCCC)(CCCCC)CCCCC,Training,0,0,98,0.43039699163512163,3.24,75.01500000000007,3.579889744517009,98.82892142331043,227.43599999999995,4.859000000000005
4096,4103,621-90-9,N(=Nc1ccc(cc1)NC)c2ccccc2,Training,1,1,80,0.7607471305015101,36.75,66.60670000000003,2.1159456280638302,460.2961967963712,211.268,4.143700000000003
4097,4104,621-95-4,Nc1ccc(cc1)CCc2ccc(N)cc2,Training,1,1,82,0.7683462943337546,52.04,69.11680000000001,1.9660146345787244,397.66648704843345,212.29600000000002,2.6362000000000005
4098,4105,621-96-5,Nc1ccc(cc1)C=Cc2ccc(N)cc2,Training,1,1,80,0.5909919693682338,52.04,70.63680000000001,2.145171926717264,433.6487204825034,210.28,3.0214000000000008
4099,4106,622-20-8,c1ccc(cc1)SCCSc2ccccc2,Training,0,1,82,0.5596171163959706,0.0,74.33200000000004,1.6982174709605096,356.0952225964737,246.4,4.571000000000003
4100,4107,6223-35-4,O=S(=O)(O)C=2C=C(C1=CC(=CC=C(C1=2)C)C(C)C)C,Training,0,1,102,0.8505093188193961,54.370000000000005,76.44160000000004,2.864381551387177,699.8263699384756,278.373,3.7783400000000027
4101,4108,62-23-7,O=C(O)c1ccc(cc1)[N+](=O)[O-],Training,1,1,62,0.5311522869582356,80.44,40.05570000000001,3.006149833729547,283.68319020476093,167.11999999999995,1.293
4102,4109,622-51-5,O=C(N)Nc1ccc(cc1)C,Training,0,1,58,0.6256042466747036,55.120000000000005,44.385100000000016,2.7362980721056545,253.29949758389105,150.18099999999998,1.4856200000000002
4103,4110,622-79-7,[N-]=[N+]=NCc1ccccc1,Training,1,1,50,0.33785580436708285,48.760000000000005,39.29200000000002,2.6687661861354384,236.2879489264805,133.15399999999997,2.4969
4104,4111,622-96-8,c1cc(ccc1C)CC,Training,0,0,48,0.5339790665494062,0.0,40.55700000000001,2.881555877646136,171.73472797861993,120.19499999999998,2.5574200000000005
4105,4112,623-05-2,Oc1ccc(cc1)CO,Training,0,0,48,0.5831595163788861,40.46,34.029599999999995,2.8815558776461367,178.61256853719752,124.13899999999998,0.8844999999999998
4106,4113,623-10-9,ONc1ccc(cc1)C,Training,1,1,48,0.5578629033773944,32.26,36.58820000000001,2.8815558776461367,180.61256853719752,123.15499999999997,1.79612
4107,4114,623-15-4,O=C(C=Cc1occc1)C,Training,0,0,52,0.5808678174087182,30.21,38.423000000000016,2.6373377790142882,231.770086851745,136.14999999999998,1.8818
4108,4115,623-17-6,O=C(OCc1occc1)C,Training,1,0,54,0.5817417228868732,39.44,34.178000000000004,2.346696414429128,200.63561258325015,140.13799999999998,1.3426999999999998
4109,4116,623-24-5,c1cc(ccc1CBr)CBr,Training,0,0,54,0.7171470176457416,0.0,51.704000000000015,2.7972512629697874,167.91749419417292,263.96,3.4764000000000017
4110,4117,623-25-6,c1cc(ccc1CCl)CCl,Training,0,0,54,0.6052576950671241,0.0,45.55600000000002,2.7972512629697874,167.91749419417292,175.058,3.164200000000002
4111,4118,6232-91-3,n1c(N)[nH]c2ccc(OC)cc12,Training,0,1,62,0.6624600853760614,63.92999999999999,47.05810000000001,2.6621920240710413,407.59521942326063,163.17999999999998,1.1537
4112,4119,623-30-3,O=CC=Cc1occc1,Training,0,0,46,0.4391089740798963,30.21,33.806000000000004,2.670630220204711,196.70054414952082,122.12299999999998,1.4917
4113,4120,6237-22-5,O=[N+]([O-])c2ccc3nc1ccccc1c(NCCCN(C)C)c3(c2),Training,1,1,124,0.3241605091955102,71.3,97.56410000000004,2.0799543655367634,892.7057219601597,324.38400000000007,3.6598000000000024
4114,4121,6237-24-7,O=[N+]([O-])c3ccc2c(nc1ccccc1c2(NCCCN(C)C))c3,Training,1,1,124,0.3241605091955102,71.3,97.56410000000005,2.0573861844680765,892.7057219601596,324.38400000000007,3.6598000000000015
4115,4122,624-18-0,Nc1ccc(N)cc1,Training,1,1,42,0.4839273658917496,52.04,35.2668,3.0324555320336755,145.38833891467198,108.144,0.8510000000000002
4116,4123,624-76-0,OCCI,Training,1,1,26,0.4482717280922899,20.23,25.972799999999996,1.9747448713915894,8.0,171.965,0.4137
4117,4124,624-83-9,O=C=NC,Training,0,0,22,0.2829476231184497,29.43,14.0455,3.108612296674136,44.0,57.05199999999999,-0.04799999999999999
4118,4125,624-92-0,CSSC,Training,0,Non Predicted,26,0.4528402196875038,0.0,27.029999999999994,1.9747448713915894,6.0,94.20400000000001,1.6274
4119,4126,625-45-6,O=C(O)COC,Training,0,0,36,0.5067643971594256,46.53,19.511799999999997,2.8312571099313644,50.0,90.078,-0.28259999999999996
4120,4127,625-48-9,O=[N+]([O-])CCO,Training,1,0,36,0.35914169129464496,63.370000000000005,18.9472,2.8312571099313644,52.75488750216347,91.066,-0.7446000000000002
4121,4128,62-56-6,NC(N)=S,Training,0,0,24,0.370873527205618,52.04,20.972800000000007,2.8030394876740514,29.019550008653873,76.124,-0.8113000000000001
4122,4129,62573-57-3,O=NN(C(=O)Oc1cccc(c1)C(CC)CC)C,Training,1,1,98,0.5909651293861736,58.97,69.34700000000004,2.8191916915807362,416.4523129826494,250.29799999999994,3.702200000000003
4123,4130,6257-64-3,N(=Nc1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C,Training,0,0,104,0.7767764355412548,31.200000000000003,85.71400000000006,2.0825873832478927,514.9307969975907,268.36400000000003,4.2340000000000035
4124,4131,625-86-5,o1c(ccc1C)C,Training,0,0,38,0.4804036489034677,13.14,28.181999999999988,3.042002767407289,136.46855847366513,96.129,1.8964400000000001
4125,4132,626-15-3,c1cc(cc(c1)CBr)CBr,Training,0,0,54,0.7171470176457416,0.0,51.704000000000015,2.871145728795772,188.91749419417292,263.96,3.4764000000000017
4126,4133,626-16-4,c1cc(cc(c1)CCl)CCl,Training,0,0,54,0.6052576950671241,0.0,45.55600000000002,2.871145728795772,188.91749419417292,175.058,3.164200000000002
4127,4134,626-17-5,N#Cc1cccc(C#N)c1,Training,0,0,46,0.5302033439887756,47.58,35.872000000000014,3.167375433660935,285.51485559073006,128.134,1.4299600000000001
4128,4135,62625-14-3,O=[N+]([O-])c1cc(N)c(O)c(c1)Cl,Training,1,1,64,0.302763200523224,89.39,44.183600000000006,3.306535412749064,316.56023714834686,188.57,1.5359999999999998
4129,4136,62641-66-1,O=NN1C(=O)NCCC1,Training,1,1,50,0.5095245418848304,61.77,30.516699999999993,2.480673835798347,135.77443751081734,129.119,0.08309999999999995
4130,4137,62641-67-2,O=NN1C(=O)NC(=O)C(C)C1,Training,1,1,60,0.537580249852233,78.84,35.203700000000005,2.6889757623187194,215.01818230486913,157.12899999999996,-0.14429999999999987
4131,4138,62641-68-3,O=NN(C(=O)OCC)CCO,Training,1,1,64,0.4699328797764732,79.2,36.6088,3.8081219878025845,138.44410733057344,162.14499999999998,0.1186000000000001
4132,4139,62641-69-4,OC4C=Cc3ccc2c(cc1ccccc1c2C)c3C4(O),Training,1,1,104,0.6142795458989966,40.46,86.19160000000004,2.1784410832891146,892.8414336788007,276.335,3.7225200000000025
4133,4140,62641-70-7,OC3C=Cc2c4cc1ccccc1c(c4(ccc2C3(O)))C,Training,1,1,104,0.6142795458989967,40.46,86.19160000000004,2.1485535643340357,892.8414336788007,276.33500000000004,3.722520000000003
4134,4141,626-43-7,Nc1cc(cc(c1)Cl)Cl,Training,0,0,48,0.5825188519698148,26.02,40.87440000000001,3.165670309917317,171.82006515716174,162.019,2.5756000000000006
4135,4142,6264-66-0,O(c1ccc(N)cc1)c2ccc(N)c(N)c2,Training,1,1,82,0.6701495558037488,87.28999999999999,66.19520000000001,2.202300622664076,494.11710147761767,215.256,2.2255000000000003
4136,4143,626-60-8,n1cccc(c1)Cl,Training,0,0,36,0.4994929876185537,12.89,29.246999999999993,3.0214653097240864,138.00750422530467,113.547,1.7349999999999999
4137,4144,62674-12-8,O=C1OCC(=C1Cl)Cl,Training,1,1,44,0.48889037019662385,26.3,29.690999999999995,2.8648876586152836,161.42124551085627,152.964,1.2324
4138,4145,62681-13-4,O=NN(C(=O)OCC)CCOC(=O)C,Training,1,1,80,0.3733191491350918,85.27000000000001,46.15600000000003,3.8394484348853894,218.125693958589,204.18199999999996,0.6894000000000001
4139,4146,62690-96-4,c1ccc3c(c1)C2=CCCCC2CC3,Training,1,1,72,0.5747571530032219,0.0,60.08100000000004,2.1108122698831453,373.37962966862267,184.28199999999993,3.8163000000000027
4140,4147,6270-13-9,OCCN(c1ccc2ccccc2(c1))CCO,Training,1,1,90,0.8216915076951607,43.7,70.33260000000003,2.3240966141531545,478.36083368565164,231.29499999999996,1.6307999999999998
4141,4148,627-03-2,O=C(O)COCC,Training,0,0,42,0.5522753046772028,46.53,24.12879999999999,2.8219389370591843,59.955246978201394,104.105,0.10750000000000015
4142,4149,627-11-2,O=C(OCCCl)Cl,Training,0,1,42,0.4330061136258824,26.3,27.920999999999992,2.8219389370591843,63.955246978201394,142.969,1.6006
4143,4150,6271-79-0,O=[N+]([O-])c1cc(ccc1(N))c2ccc(N)c(c2)[N+](=O)[O-],Training,1,1,102,0.49990593606035005,138.32,74.0116,2.57177028883416,653.0986647406514,274.236,2.3343999999999996
4144,4151,627-18-9,OCCCBr,Training,1,1,32,0.5597006103704939,20.23,25.49679999999999,2.19060968716425,14.364527976600282,138.992,0.7637
4145,4152,627-30-5,OCCCCl,Training,1,1,32,0.49733307627124734,20.23,22.42279999999999,2.19060968716425,14.364527976600282,94.541,0.6075999999999999
4146,4153,62-73-7,O=P(OC=C(Cl)Cl)(OC)OC,Training,1,0,66,0.5401938935101219,44.760000000000005,42.498500000000014,4.102541909313091,180.53107956171817,220.976,2.6804000000000006
4147,4154,62783-49-7,O=NN(C)Cc1cccc(c1)C,Training,1,0,64,0.505952130608248,32.67,48.44100000000003,2.6890998247329745,272.98597477455394,164.20799999999997,2.10822
4148,4155,62783-50-0,O=NN(C)Cc1ccc(cc1)C,Training,0,1,64,0.505952130608248,32.67,48.44100000000003,2.6400206596775657,255.7359747745539,164.208,2.10822
4149,4156,628-02-4,O=C(N)CCCCC,Training,0,0,48,0.546650332315748,43.09,33.33639999999999,2.8223545542480317,70.92878689342031,115.176,1.0519999999999996
4150,4157,6281-23-8,O=C(O)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,68,0.4324223533977618,93.58,42.03220000000001,2.804194668300063,364.714736008263,183.119,1.2856
4151,4158,6281-32-9,OCc2ccnc1ccccc12,Training,0,1,60,0.6869222311376356,33.120000000000005,47.665800000000026,2.7909670297392646,392.4656418352572,159.188,1.7270999999999999
4152,4159,62826-28-2,O(c1ccccc1CC2OC2)C,Training,1,1,64,0.6332811819054802,21.759999999999998,46.438000000000024,2.1514333525396574,266.2960188386611,164.20399999999998,1.6365
4153,4160,6285-57-0,O=[N+]([O-])c1ccc2nc(N)sc2(c1),Training,1,1,66,0.5550570073696386,82.05,50.68680000000001,2.673911381671464,479.5424323747194,195.20299999999997,1.7866999999999997
4154,4161,6285-68-3,n1c(N)[nH]c2ccc(cc12)C,Training,1,1,56,0.5922174122340765,54.699999999999996,45.24310000000001,2.8159631541870422,389.1365426998833,147.18099999999995,1.45352
4155,4162,6287-38-3,O=Cc1ccc(c(c1)Cl)Cl,Training,0,0,52,0.5993581530925117,17.07,41.84950000000001,3.158901732156222,257.78306142431705,175.01399999999998,2.805900000000001
4156,4163,628-94-4,O=C(N)CCCCC(=O)N,Training,0,0,58,0.5102778049489436,86.18,36.85679999999999,3.0550899395377584,117.70950594454669,144.174,-0.48260000000000053
4157,4164,62895-88-9,O=C(OC(C)C)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OC(C)C,Training,0,0,144,0.5948210456279321,104.64,105.61780000000005,2.2676779015236352,774.5704060631213,370.4490000000001,3.5722000000000023
4158,4165,62902-12-9,N(=C1C=CC(C=C1)=C(c2ccc(cc2)NC)c3ccc(cc3)N(C)C)C,Training,0,0,132,0.8639179904077587,27.630000000000003,114.41870000000004,2.113390816543169,862.0551038113279,343.4740000000001,4.793000000000005
4159,4166,629-14-1,O(CC)CCOCC,Training,1,0,50,0.5024136978092385,18.46,32.98599999999998,2.53006045688352,31.509775004326936,118.17599999999999,1.0594000000000001
4160,4167,62966-21-6,O=C(O)C=CC(=O)CC(=O)C,Training,0,0,60,0.4650337847469217,71.44,37.0808,3.8779586826574968,214.48046338522258,156.137,0.1754
4161,4168,6300-61-4,O=S(=O)(O)c2ccc(N=Nc1cc(c(N)cc1(N))C)cc2,Training,1,1,110,0.4555348446774066,131.13,80.43640000000002,2.2785058420638666,798.9112398437553,306.34700000000004,2.8215200000000014
4162,4169,630125-99-4,n1cnc(cc1Oc2ccc(N)cc2)NC,Training,1,1,82,0.76633287742025,73.06,62.50710000000002,2.1649889470801353,469.66570815222946,216.244,1.8927999999999998
4163,4170,630-16-0,C(C(Br)(Br)Br)Br,Training,1,1,38,0.5914525798483149,0.0,43.306000000000004,3.168489872670569,35.30296890880646,345.654,3.2198
4164,4171,630-17-1,CC(C)(C)CBr,Training,0,1,38,0.4661280812361133,0.0,33.24899999999999,3.1684898726705697,33.69332843436965,151.047,2.4274000000000004
4165,4172,63017-87-8,O=[N+]([O-])c2ccc1ccccc1c2C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.8139493599047367,505.61373284730047,187.19799999999998,3.056420000000002
4166,4173,63018-94-0,c1ccc3c(c1)c(c2ccc(cc2c3C)C)C,Training,1,1,84,0.471699273640577,0.0,75.66500000000003,2.6301267768649694,720.7625908673879,220.31499999999994,4.918260000000004
4167,4174,63019-38-5,Oc4cccc1c4(ccc2c3ccccc3(ccc12)),Training,1,1,90,0.4382001128928585,20.23,80.62480000000004,2.2938872818722986,922.3919838784873,244.293,4.851800000000003
4168,4175,63019-39-6,Oc2ccc3ccc1c4ccccc4(ccc1c3(c2)),Training,1,1,90,0.43820011289285854,20.23,80.62480000000004,2.2802168469713417,922.3919838784873,244.293,4.8518000000000026
4169,4176,63019-40-9,Oc2cccc3ccc1c4ccccc4(ccc1c23),Training,1,1,90,0.4382001128928585,20.23,80.62480000000004,2.3223093653220155,922.3919838784873,244.293,4.851800000000003
4170,4177,63038-82-4,OC4c2cc5ccc1ccccc1c5(cc2C3OC3C4(O)),Training,1,1,104,0.4908991874831261,52.989999999999995,80.03460000000003,1.8626305706895758,886.1504003190425,278.307,2.840800000000002
4171,4178,63041-76-9,c2cc3ccc4cc1cc(ccc1c5ccc(c2)c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.177136483389207,1116.7500637406124,266.34299999999996,6.045620000000004
4172,4179,63041-77-0,c2cc3ccc4cc1c(cccc1C)c5ccc(c2)c3c45,Training,1,1,98,0.23641815777600877,0.0,92.38900000000004,2.211712753586288,1116.7500637406124,266.34299999999996,6.045620000000003
4173,4180,63041-90-7,O=[N+]([O-])c4c5ccccc5(c1ccc2cccc3ccc4(c1c23)),Training,1,1,108,0.17366715134946126,43.14,94.30640000000004,2.2396253837391966,1224.6824987418458,297.31300000000005,5.645400000000003
4174,4181,6309-46-2,O=C(Oc1ccc(cc1)CO)C,Training,0,0,64,0.5283455758864678,46.53,43.67380000000002,2.70914782437365,263.6070662599115,166.17599999999996,1.1041999999999998
4175,4182,63104-32-5,c2cc3ccc4cc1cccc(c1c5ccc(c2)c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.2282792169185273,1116.7500637406124,266.34299999999996,6.045620000000004
4176,4183,6312-87-4,O=C(Nc2ccc(Oc1ccccc1)cc2)C,Training,1,1,86,0.871814034248296,38.33,67.26170000000003,2.057573148701637,491.39047628592255,227.263,3.4373000000000022
4177,4184,6313-44-6,O=C2c1ccccc1C(c3ccccc23)[N+](=O)[O-],Training,0,1,88,0.5672855869065998,60.209999999999994,65.15390000000001,2.333771428157134,614.0936095054086,239.23,2.597100000000001
4178,4185,631-64-1,O=C(O)C(Br)Br,Training,1,1,36,0.6705579213453947,37.3,29.277799999999996,3.2575861612334887,60.568425030288566,217.844,1.1869
4179,4186,63166-73-4,O=C(OC1CC6(OCC1(C))(OC4CC(C(=O)OC3OC(C)C(O)C(OC(=O)C)C3(OC2OC(C)C(O)C(OC(=O)C)C2(O)))CCC4C56(OC5)))C=Cc7ccccc7,Training,0,0,314,0.13850644691934158,224.56999999999996,190.9703999999994,1.0371460323210524,1665.680568051222,804.839,1.3125000000000062
4180,4187,6317-18-6,N#CSCSC#N,Training,0,Non Predicted,36,0.3215945166813277,47.58,31.275,2.7683855790457867,95.08376481184145,130.197,1.37246
4181,4188,632-21-3,O=C(C(Cl)Cl)C(Cl)Cl,Training,1,1,48,0.6178983309898237,17.07,35.995000000000005,3.65123357893369,79.28421251514428,195.85999999999999,2.1629000000000005
4182,4189,63-25-2,O=C(Oc1cccc2ccccc12)NC,Training,1,1,76,0.7695670306859667,38.33,59.03170000000003,2.464953756163773,488.45103080120373,201.225,2.558
4183,4190,6325-54-8,c1ccc4c(c1)ccc3c4(cc2ccccc2c3CCl),Training,1,1,96,0.23111691485368627,0.0,88.51700000000004,2.300527217114131,937.9563134380708,276.76599999999996,5.885000000000003
4184,4191,632-79-1,O=C1OC(=O)c2c1c(c(c(c2Br)Br)Br)Br,Training,0,0,78,0.2523528670738498,43.370000000000005,66.988,2.9225689093555407,464.3436252723838,463.70099999999996,4.0472
4185,4192,6334-18-5,O=Cc1cccc(c1Cl)Cl,Training,0,0,52,0.5993581530925117,17.07,41.849500000000006,3.267344316501557,257.7830614243171,175.01399999999998,2.805900000000001
4186,4193,63358-49-6,O=C(O)C3N2C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)NC)c1ccc(O)cc1)C2SC3(C)(C),Training,0,0,184,0.23751592933960308,191.16,121.30810000000001,1.7788223055435575,1015.2695599279655,493.5420000000002,-1.3553999999999955
4187,4194,63390-11-4,Nc1ccc(cc1)c2cc(c(N)c(c2)Cl)Cl,Training,1,1,82,0.7586739279140474,52.04,70.7228,2.5239337976273553,498.03712407405914,253.13199999999998,3.8248000000000006
4188,4195,63390-12-5,Nc1ccc(cc1Cl)c2cc(c(N)c(c2)Cl)Cl,Training,1,1,88,0.7598842780895455,52.04,75.7328,2.5667343335123993,558.9536913380496,287.577,4.4782
4189,4196,633-96-5,O=S(=O)(O)c3ccc(N=Nc2c(O)ccc1ccccc12)cc3,Training,0,0,116,0.5554519797011201,99.32000000000001,86.04540000000003,1.9884810245033662,996.2689010836858,328.34900000000005,4.207500000000002
4190,4197,63412-06-6,O=NN(C(=O)c1ccccc1)C,Training,1,1,62,0.4901587458094668,49.74,44.33050000000002,2.854633727978676,284.36915143875984,164.164,1.4400000000000002
4191,4198,6341-85-1,O1CC1C2(OC2)(C),Training,1,1,40,0.43881896808554555,25.06,24.09699999999999,2.0405061831029374,92.25327665163482,100.11699999999999,0.17410000000000003
4192,4199,6344-63-4,Nc2cccc3c1ccccc1Cc23,Training,1,1,68,0.5301091582882801,26.02,59.09640000000002,2.3250739440427637,500.33879156140733,181.23799999999997,2.8400000000000016
4193,4200,6344-66-7,Nc1ccc3c(c1)c2ccccc2C3,Training,1,1,68,0.5301091582882802,26.02,59.09640000000002,2.2977402437268273,500.33879156140733,181.238,2.8400000000000007
4194,4201,634-66-2,c1cc(c(c(c1Cl)Cl)Cl)Cl,Training,0,0,54,0.44741511729822037,0.0,46.482000000000006,3.3421538077705124,229.16988337222986,215.894,4.3002
4195,4202,634-67-3,Nc1ccc(c(c1Cl)Cl)Cl,Training,0,0,54,0.5002950753011226,26.02,45.88440000000001,3.3421538077705124,232.41499587006638,196.46400000000003,3.229
4196,4203,634-90-2,c1c(cc(c(c1Cl)Cl)Cl)Cl,Training,0,0,54,0.44741511729822037,0.0,46.482000000000006,3.3105328747224085,232.91988337222992,215.894,4.3002
4197,4204,634-91-3,Nc1cc(c(c(c1)Cl)Cl)Cl,Training,0,0,54,0.5002950753011226,26.02,45.88440000000001,3.310532874722407,236.16499587006643,196.464,3.229
4198,4205,634-93-5,Nc1c(cc(cc1Cl)Cl)Cl,Training,0,0,54,0.6335838032441449,26.02,45.88440000000001,3.310532874722407,236.16499587006643,196.464,3.229
4199,4206,63521-85-7,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)CO)CC4(OC3OC(C)CC(N)C3)),Training,1,1,202,0.2984123018928681,185.84,130.3646,1.6999678792658943,1344.0991285905268,527.5260000000003,1.0304999999999993
4200,4207,635-27-8,n1cccc2c1cccc2Cl,Training,1,1,54,0.5821504570721324,12.89,46.75300000000002,2.9131611636048604,378.7244463345713,163.60699999999997,2.888200000000001
4201,4208,63-56-9,n1cccnc1N(Cc2ccc(OC)cc2)CCN(C)C,Training,0,0,112,0.779023670000752,41.49,84.63000000000005,2.1048843505456873,527.7330568376073,286.379,2.0534
4202,4209,6358-23-2,O=[N+]([O-])c2ccc(Nc1ccccc1(O))c(c2)[N+](=O)[O-],Training,1,1,102,0.5026447751149442,118.54000000000002,71.14030000000001,2.4393826428888046,686.5430539431337,275.22,2.9522000000000004
4203,4210,6358-31-2,O=C(Nc1ccccc1(OC))C(N=Nc2ccc(cc2(OC))[N+](=O)[O-])C(=O)C,Training,0,1,146,0.32027340521631126,132.49,100.25710000000005,2.2595871753538384,928.0418846224061,386.36400000000015,3.2920000000000016
4204,4211,6358-53-8,Oc2ccc3ccccc3(c2(N=Nc1cc(OC)ccc1(OC))),Training,1,0,116,0.6914018028807638,63.41000000000001,89.33480000000003,2.085854416459371,875.2697386572677,308.33700000000005,4.978000000000003
4205,4212,636-21-5,Nc1ccccc1C,Training,1,1,42,0.5002819996278854,26.02,35.59140000000001,3.134861511345448,160.49662946459569,107.15599999999999,1.57722
4206,4213,63642-50-2,O=C3c2ccc1c4ccccc4(ccc1c2CCC3),Training,1,1,92,0.5331886631514902,17.07,78.72250000000004,2.156293043757969,814.3978758376484,246.30899999999994,4.512000000000002
4207,4214,6367-36-8,[N-]=[N+]=NCC(=O)OC(C)(C)C,Training,1,1,62,0.2642147761294876,75.06000000000002,39.85800000000001,3.7913613608002423,188.49430151423402,157.17299999999997,1.6384
4208,4215,637-07-0,O=C(OCC)C(Oc1ccc(cc1)Cl)(C)C,Training,0,0,88,0.761604620096077,35.53,62.79200000000004,2.715496102823987,357.0315516842347,242.702,3.060500000000002
4209,4216,63710-09-8,O=C(OC)C4c1cc5C(=O)c6c(O)ccc(O)c6(C(=O)c5(c(O)c1C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(N(C)C)C3)CC4(O)(CC))),Training,1,1,278,0.15152714415360954,221.97999999999996,175.44979999999956,1.3850565542190207,1715.8996107531093,715.749,1.7448999999999995
4210,4217,63710-10-1,O=C(OC)C5c1cc6C(=O)c7c(O)ccc(O)c7(C(=O)c6(c(O)c1C(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(N(C)C)C4)CC5(O)(CC))),Training,1,1,330,0.11924998547431165,260.66999999999996,205.28159999999932,1.1363714744028401,1967.0647878672332,845.892,1.6259000000000001
4211,4218,63-74-1,O=S(=O)(N)c1ccc(N)cc1,Training,0,0,60,0.5805509816764027,86.17999999999999,42.22760000000001,3.2015159310664942,341.3499619957354,172.209,-0.08380000000000026
4212,4219,6375-16-2,O=C(Nc1ccc(c(N)c1)C)C,Training,1,1,64,0.6183522099186595,55.120000000000005,49.89510000000001,2.8927584746076427,307.39688695312145,164.208,1.5356200000000002
4213,4220,63-75-2,O=C(OC)C1=CCCN(C)C1,Training,1,1,62,0.5139158149125915,29.54,42.213000000000015,2.5733242043241216,186.53107956171817,155.19699999999997,0.4213
4214,4221,637-69-4,O(c1ccc(C=C)cc1)C,Training,0,0,52,0.6028361255721728,9.23,43.08500000000002,2.895351845489354,210.67480493540782,134.178,2.3382000000000005
4215,4222,63785-41-1,O=S(=O)(O)Oc1ccc2cc3ccc4cccc5ccc(c2(c1))c3c45,Training,0,0,122,0.2793645625530675,63.60000000000001,99.82860000000005,1.9524573772810374,1371.58855052251,348.37900000000013,4.918800000000003
4216,4223,63785-42-2,O=S(=O)(O)Oc5cccc1c5(cc2ccc3cccc4ccc1c2c34),Training,0,0,122,0.2793645625530675,63.60000000000001,99.82860000000004,2.007104145437783,1371.58855052251,348.3790000000001,4.918800000000003
4217,4224,637-92-3,O(CC)C(C)(C)C,Training,0,0,44,0.4904141269367242,9.23,31.37899999999998,3.154490065368808,42.63193444574935,102.17699999999998,1.8214000000000001
4218,4225,6379-69-7,O=C(OC2CC4OC1C=C(C(=O)CC1(C)C2(C)C34(OC3))C)C=CC,Training,0,0,130,0.44110501223657095,65.13,86.25000000000004,1.777365074685731,673.244632222241,332.3960000000001,2.3461
4219,4226,638-07-3,O=C(OCC)CC(=O)CCl,Training,0,0,58,0.3499333048298977,43.370000000000005,36.977000000000004,3.4720657581481276,132.9546184423832,164.588,0.7475
4220,4227,6385-62-2,c1cc[n+]3c(c1)c2cccc[n+]2CC3,Training,0,1,68,0.5383486697644573,7.76,52.26800000000003,2.287583078364963,431.75287485739244,184.24199999999996,0.9421999999999999
4221,4228,63885-23-4,O=NN(C(=N)NCC)[N+](=O)[O-],Training,1,1,62,0.1939431178826054,111.69,36.03180000000001,4.139445403543677,179.81145612174103,161.12099999999998,-0.29423
4222,4229,63980-20-1,N(=NCC)NCC,Training,1,1,42,0.41730915636233956,36.75,29.073699999999988,2.7771492902446893,50.89659695223976,101.15299999999999,0.9830000000000001
4223,4230,640-15-3,O(C)P(OC)(=S)SCCSCC,Training,0,0,74,0.5060697166799627,18.46,63.76000000000003,3.5223947479401634,145.72862410467502,246.35899999999995,2.990000000000001
4224,4231,64091-91-4,O=NN(C)CCCC(=O)c1cnccc1,Training,1,1,80,0.4040252507547986,62.63,56.22650000000003,2.341992394284751,326.69920263576444,207.23300000000003,1.6577
4225,4232,64099-25-8,O=[N+]([O-])c2cccc1c(nsc12)OC,Training,1,1,72,0.5626673388952586,65.26,52.82640000000002,2.7615726079706606,494.29209068966935,210.21399999999997,2.2131
4226,4233,64099-26-9,O=[N+]([O-])c1ccc2c(c1)c(ns2)OC,Training,1,1,72,0.5626673388952586,65.26,52.82640000000002,2.6684176509168966,494.29209068966935,210.21399999999997,2.2131
4227,4234,64099-27-0,n2c(OC)c1cccc(N)c1s2,Training,1,1,62,0.6815523127175503,48.14,50.58440000000002,2.7993977958921907,410.3501069254241,180.23199999999997,1.8871
4228,4235,64099-28-1,n2c(OC)c1cc(N)ccc1s2,Training,1,1,62,0.6815523127175505,48.14,50.58440000000002,2.749758659519757,410.3501069254241,180.232,1.8871
4229,4236,64-17-5,OCC,Training,0,0,20,0.40680796565539457,20.23,12.759800000000002,1.6329931618554523,2.7548875021634682,46.069,-0.0014000000000000679
4230,4237,64-18-6,O=CO,Training,0,0,18,0.3801607209681124,37.3,8.6928,2.1874960973678963,10.264662506490405,46.025,-0.29919999999999997
4231,4238,64188-64-3,c1ccc(cc1)CN3C4c5ccccc5(c2ccccc2C34),Training,1,1,106,0.6003209599358527,3.01,89.34500000000004,1.5955209806298716,785.7906939039157,283.374,4.965200000000004
4232,4239,64188-65-4,c1ccc3c(c1)c2ccccc2C4N(C34)C5CCCCC5,Training,1,1,106,0.6544454664569794,3.01,86.07200000000005,1.6225617458253718,632.2426993899911,275.39500000000004,5.097700000000003
4233,4240,64188-66-5,c1ccc3c(c1)c2ccccc2C4N(CCCC)C34,Training,1,1,96,0.7202805119077819,3.01,78.97400000000005,1.8175837688666932,565.0922775934866,249.35699999999994,4.565100000000004
4234,4241,641-90-7,O=C1c3cc(O)cc(O)c3(C(=O)c2c(O)c(O)c(cc12)C),Training,1,1,106,0.46644582817217317,115.06,71.1452,2.4150258850154187,834.7879788164705,286.239,1.5928199999999995
4235,4242,64-19-7,O=C(O)C,Training,0,0,24,0.4298828832001217,37.3,13.309800000000001,2.8030394876740514,27.019550008653873,60.05200000000001,0.09090000000000004
4236,4243,64201-68-9,O=CNc1nc(cs1)c2ccc(cc2)[N+](=O)[O-],Training,1,1,86,0.5114172642858024,85.13,63.89110000000001,2.2612190057813626,550.1786953873201,249.251,2.2866
4237,4244,64216-20-2,O=C(NC(c2nc1ccccc1s2)S)NC(c4nc3ccccc3s4)S,Training,1,1,132,0.2852708371898297,66.91,114.3614,1.419609031701126,926.7044958350626,418.5940000000001,4.762200000000003
4238,4245,64224-21-1,n1ccnc(c1)C2=C(C(=S)SS2)C,Training,0,0,66,0.5509158141740411,25.78,58.79300000000001,2.598277517406467,457.7414202573002,226.351,3.3045100000000005
4239,4246,6422-86-2,O=C(OCC(CC)CCCC)c1ccc(cc1)C(=O)OCC(CC)CCCC,Training,0,0,158,0.3433083562994692,52.60000000000001,113.61900000000009,2.501752982778215,513.4728097510645,390.5640000000003,6.433000000000007
4240,4247,642-83-1,O=C(OC1C(=O)OC2C(OC(=O)C)C(=O)OC12)C,Training,0,1,98,0.444243155260409,105.2,50.86800000000002,2.1554126985388855,387.593616668077,258.18199999999996,-1.299399999999999
4241,4248,6428-31-5,O=S(=O)(O)c5cc6cc(c(N=Nc2ccc(N=Nc1ccc(N)cc1(N))cc2)c(N)c6(c(O)c5(N=Nc4ccc(N=Nc3ccc(N)cc3(N))cc4)))S(=O)(=O)O,Training,1,1,284,0.036665579342178,357.95000000000005,209.77599999999993,1.3438426205330218,2674.9874049797977,795.824,8.611400000000005
4242,4249,64314-52-9,O=C1c5ccccc5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)CO)CC4(OC3OC(C)C(O)C(N)C3)),Training,1,1,196,0.25670338958593386,196.83999999999997,125.2024,1.6675072487627811,1310.9210445251979,513.4990000000003,-0.007300000000000639
4243,4250,64356-85-0,O=C1C=C(C(=O)C3(O)(OC(C)(C)C2CC123))C(=CC)Cl,Training,1,1,102,0.7951754087735382,63.60000000000001,68.36080000000003,2.162753913913106,573.995038727714,282.72299999999996,1.7108999999999996
4244,4251,64371-62-6,O1CC1(c2ccc(cc2)c3ccccc3)C,Training,1,1,80,0.6898506162161254,12.53,65.18200000000003,1.9363720320606872,480.6032179593456,210.27599999999998,3.599000000000002
4245,4252,6441-91-4,O=[N+]([O-])c3ccc(N=Nc1c(N)ccc2cc(cc(O)c12)S(=O)(=O)O)c(c3)S(=O)(=O)O,Training,0,0,162,0.14070128974200027,222.84999999999997,106.92680000000003,2.228323951408021,1482.700181501709,468.4250000000002,2.9446000000000003
4246,4253,644-21-3,NN(c1ccccc1)CC,Training,1,1,54,0.49140414893821865,29.259999999999998,43.64940000000002,2.746978188530898,183.70889642965702,136.19799999999998,1.3866000000000003
4247,4254,64431-93-2,N1=C(NCC1)c2ccc(cc2)c3cc4ccc(cc4([nH]3))C5=NCCN5,Training,0,0,124,0.6912747885195907,64.57,102.54810000000003,1.4760614196792097,994.6033493741389,329.4070000000001,2.5344999999999995
4248,4255,64432-06-0,O=C(OC1OC(CO)C(O)C(O)C1(O))C7(C)(CCCC4(C)(C7(CCC56(CC(=C)C(OC3OC(CO)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(O)))(CCC45)C6)))),Training,0,0,314,0.0730174777034441,274.74999999999994,184.9839999999995,1.1010735687091948,1432.7581318050914,788.8810000000007,-1.9104999999999894
4249,4256,6449-35-0,O=S(=O)(O)c5cc6cc(N)ccc6(c(O)c5(N=Nc1ccc(cc1(OC))c4ccc(N=Nc2cc(c3ccccc3(c2(O)))S(=O)(=O)O)c(OC)c4)),Training,1,1,260,0.05419755266396215,243.11999999999998,188.60119999999978,1.3360595003543607,2663.6141364710656,729.7490000000004,7.994800000000008
4250,4257,645-00-1,O=[N+]([O-])c1cccc(c1)I,Training,0,1,52,0.4346469827065539,43.14,45.813400000000016,3.069899265759275,261.67965837655686,249.00699999999995,2.1994
4251,4258,645-05-6,n1c(nc(nc1N(C)C)N(C)C)N(C)C,Training,0,0,84,0.7033804434333938,48.39000000000001,62.80800000000004,3.200818079145855,268.63201166582786,210.285,0.0696000000000001
4252,4259,64507-38-6,O=C(O)c2cc(cc1cccnc12)Br,Training,0,0,70,0.8482833268412876,50.19,56.40230000000001,2.8657325704443615,510.4481997034371,252.06699999999998,2.695500000000001
4253,4260,645-09-0,O=C(N)c1cccc(c1)[N+](=O)[O-],Training,1,1,62,0.5176201644204088,86.23,41.61430000000001,3.121805775248301,305.92830270259753,166.13599999999994,0.6937
4254,4261,645-12-5,O=C(O)c1oc(cc1)[N+](=O)[O-],Training,1,1,58,0.5076056976882865,93.58,32.3217,2.994170560413119,273.07635116796956,157.081,0.8859999999999999
4255,4262,6452-71-7,OC(COc1ccccc1(OCC=C))CNC(C)C,Training,0,0,106,0.6704564525308724,50.72,76.77450000000005,2.4490008122380638,379.4083655141889,265.35299999999995,1.9890999999999999
4256,4263,64532-97-4,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccc(cc3)CCCCCCCCC,Training,0,0,170,0.18134654179678722,44.760000000000005,130.51350000000005,1.5832269620223371,896.9099606777806,452.5310000000004,8.624600000000001
4257,4264,645-45-4,O=C(CCc1ccccc1)Cl,Training,1,1,58,0.633823998552948,17.07,45.623000000000026,2.453018743531937,230.57786591623355,168.623,2.3846000000000007
4258,4265,645-62-5,O=CC(=CCCC)CC,Training,0,1,52,0.4170682144329801,17.07,39.346000000000004,3.6081784153458765,103.13526283059372,126.199,2.3218000000000005
4259,4266,646-06-0,O1COCC1,Training,0,0,30,0.4020858486861461,18.46,16.771,2.083333333333333,16.464393446710154,74.07900000000001,-0.009299999999999975
4260,4267,646-14-0,O=[N+]([O-])CCCCCC,Training,0,0,54,0.324369516956492,43.14,36.00339999999999,2.8288681349096856,83.12704561867443,131.175,1.8434
4261,4268,64625-66-7,OC5c3ccc2c(cc1ccccc1c2C)c3C4OC4C5(O),Training,1,1,110,0.4941691551560917,52.989999999999995,84.77160000000003,1.914354216044739,930.7555430877238,292.334,3.149220000000003
4262,4269,64-67-5,O=S(=O)(OCC)OCC,Training,1,1,56,0.5842085255575997,52.60000000000001,32.17179999999999,3.7345628196665563,135.95057052383706,154.18699999999998,0.30420000000000014
4263,4270,64-69-7,O=C(O)CI,Training,1,0,30,0.47788715019272743,37.3,26.522799999999997,2.8473789230876716,42.91260938324327,185.948,0.506
4264,4271,6471-49-4,O=C(Nc1cccc(c1)[N+](=O)[O-])c3cc4ccccc4(c(N=Nc2cc(ccc2(OC))[N+](=O)[O-])c3(O)),Training,1,1,180,0.18175447754307195,169.56,130.48680000000002,1.7828797897016686,1551.6690150727436,487.4280000000002,6.0381000000000045
4265,4272,64724-48-7,O=C(Oc2c(ccc3c1ccccc1Cc23)NC(=O)C)C,Training,0,0,106,0.5796726912984221,55.4,80.29670000000003,2.1488212616419213,749.6955947193659,281.31100000000004,3.1415000000000006
4266,4273,64-77-7,O=C(NCCCC)NS(=O)(=O)c1ccc(cc1)C,Training,0,0,100,0.8008194430489944,75.27000000000001,69.80720000000004,2.6444911926355648,494.5587374421375,270.35400000000004,1.78302
4267,4274,64810-99-7,O=S(=O)(O)Oc2ccc3ccc4cc1ccccc1c5ccc2c3c45,Training,1,0,122,0.2793645625530675,63.60000000000001,99.82860000000005,2.014594723376398,1387.33855052251,348.37900000000013,4.918800000000003
4268,4275,64811-02-5,O=S(=O)(O)Oc2c1ccccc1c3ccc5cccc4ccc2c3c45,Training,0,0,122,0.2793645625530675,63.60000000000001,99.82860000000005,2.1283245931342574,1371.58855052251,348.37900000000013,4.918800000000003
4269,4276,6483-86-9,O=C2c3cc(ccc3(C(=O)c1c2(cccc1[N+](=O)[O-])))S(=O)(=O)O,Training,1,1,116,0.4278603215762689,131.64999999999998,76.21800000000002,2.311134725633247,1007.7810056714928,333.27700000000004,1.6169
4270,4277,64-86-8,O=C1C=C3C(=CC=C1(OC))c2c(OC)c(OC)c(OC)cc2CCC3(NC(=O)C),Training,0,0,154,0.8325220081385356,83.09,109.23470000000006,2.4141279799484034,1001.3949196223746,399.44300000000015,2.871600000000001
4271,4278,64894-89-9,[N-]=[N+]=Nc4ccc3c(nc1ccccc1c3(Nc2ccc(cc2)C(=O)O))c4,Training,1,1,130,0.2092998195981974,110.98,104.73900000000003,1.897554633159321,1228.545745649577,355.3570000000001,5.771600000000004
4272,4279,64894-90-2,[N-]=[N+]=Nc4ccc3c(nc1ccccc1c3(Nc2ccc(cc2)NS(=O)(=O)C))c4,Training,1,1,144,0.19891320660998563,119.85,116.24620000000002,1.8130315868639155,1377.787672214492,404.4550000000001,5.444900000000005
4273,4280,64896-26-0,O=C(O)c2ccc(N=Nc1ccc(O)c(c1)C(=O)O)cc2,Training,0,1,106,0.7452458170796388,119.55,72.64340000000001,2.2269705454841824,722.6442679121708,286.243,3.2040000000000006
4274,4281,64920-31-6,OC3C=Cc2c4ccc1ccccc1c4(ccc2C3(O)),Training,1,1,98,0.6094202746465475,40.46,81.45460000000003,2.1217816926578568,848.5358923439028,262.308,3.4141000000000026
4275,4282,64920-32-7,OC3C=Cc2ccc1c4ccccc4(ccc1c2C3(O)),Training,1,1,98,0.6094202746465475,40.46,81.45460000000003,2.151233404999915,848.5358923439028,262.308,3.4141000000000026
4276,4283,64920-33-8,OC4c2ccc1c5ccccc5(ccc1c2C3OC3C4(O)),Training,1,1,104,0.4908991874831261,52.989999999999995,80.03460000000004,1.8938253181150846,886.1504003190425,278.307,2.840800000000002
4277,4284,65002-17-7,O=C(O)C(NC(=O)C(C)(C)S)CS,Training,0,0,76,0.514564467882502,66.4,56.484500000000025,4.262901151185302,212.27341935356316,223.319,0.19400000000000012
4278,4285,65199-11-3,O=C1C=Cc2c3ccc5cccc4ccc(cc2(C1(=O)))c3c45,Training,1,0,102,0.24514826603620993,34.14,91.37800000000004,2.23001004567033,1286.5622574536485,282.29800000000006,3.895400000000002
4279,4286,65267-04-1,O=NN(C(=O)NCC(=O)N)CCCl,Training,1,1,74,0.35815054351673364,104.86,45.81410000000001,3.9057468347671884,209.956179579275,208.60499999999996,-0.5965
4280,4287,65271-80-9,O=C1c3c(O)ccc(O)c3(C(=O)c2c(ccc(NCCNCCO)c12)NCCNCCO),Training,1,1,172,0.13931677804751474,163.17999999999998,119.96900000000004,1.9686005898708738,916.8717129663695,444.4880000000002,-0.13920000000000032
4281,4288,6533-68-2,O=C(OC1CC3N(C)C(C1)C2OC23)C(c4ccccc4)CO,Training,0,0,118,0.6618093940597772,62.3,79.38280000000005,1.4200028178766766,545.0371822548029,303.35800000000006,0.9180999999999995
4282,4289,6534-28-7,O=C1c3ccccc3(C(=O)c2c(ccc(NC(=O)C)c12)NC(=O)C),Training,1,1,120,0.7574201521198222,92.34,88.35640000000002,2.2971449290389065,841.2299343242646,322.32000000000005,2.3788
4283,4290,65445-60-5,O=NN1CCCC(C1)Cl,Training,1,1,52,0.41575628021801,32.67,36.24300000000001,2.310570132500946,109.13111721021242,148.59300000000002,1.3710000000000002
4284,4291,65445-61-6,O=NN1CCC(CC1)Cl,Training,1,1,52,0.41575628021801,32.67,36.24300000000001,2.255115324010933,101.13111721021241,148.59300000000002,1.3710000000000002
4285,4292,65-45-2,O=C(N)c1ccccc1(O),Training,0,1,52,0.5912712208356958,63.32000000000001,36.62470000000002,3.1529414466808685,257.53794892648057,137.13799999999998,0.49110000000000004
4286,4293,655-86-7,n1c3ccccc3(nc2cc(N)c(N)cc12),Training,1,1,78,0.43881967405074734,77.82,65.86880000000001,2.4649885270272587,630.9788965680245,210.23999999999998,1.9473999999999998
4287,4294,65-61-2,n1c3cc(ccc3(cc2ccc(cc12)N(C)C))N(C)C,Training,1,1,102,0.6608644011478558,19.370000000000005,87.90300000000006,2.239459442556533,712.6360741161418,265.35999999999996,3.5200000000000022
4288,4295,65734-38-5,O=C(NNc1ccc(cc1)CO)C,Training,1,1,70,0.5981299254048007,61.36,49.80420000000002,2.5375612644950314,282.1711052507959,180.20699999999997,0.6418999999999999
4289,4296,65847-03-2,Oc3c2nc1occc1c(OC)c2c(c4OCOc34)CC=C(C)C,Training,0,1,124,0.7347230913948885,73.95000000000002,88.98980000000005,2.1684590876053713,982.3873442686743,327.33600000000007,3.9326000000000025
4290,4297,65-85-0,O=C(O)c1ccccc1,Training,0,0,46,0.6106035394285075,37.3,33.4013,2.981454614041131,203.415952604261,122.12299999999996,1.3848
4291,4298,65945-06-4,Oc4ccc1c(ccc2c3ccccc3(ccc12))c4,Training,1,1,90,0.4382001128928585,20.23,80.62480000000004,2.2553383038441863,922.3919838784873,244.293,4.851800000000003
4292,4299,659-70-1,O=C(OCCC(C)C)CC(C)C,Training,0,0,72,0.5957782183942469,26.3,49.86900000000003,3.3197808606558685,127.80026905978025,172.26799999999997,2.6218000000000012
4293,4300,66041-61-0,O=[N+]([O-])c1cc(ccc1(O))c2ccc(O)c(c2)[N+](=O)[O-],Training,0,1,102,0.6546924960522635,126.74000000000001,68.5164,2.57177028883416,651.5888897363245,276.204,2.5812
4294,4301,6606-59-3,O=C(OCCCCCCOC(=O)C(=C)C)C(=C)C,Training,0,0,102,0.36049668460833456,52.6,70.01400000000004,3.3162010440941296,285.7556811171552,254.32599999999994,2.785400000000001
4295,4302,66212-60-0,OC3c1c4ccc6cccc5ccc(cc1C2OC2C3(O))c4c56,Training,1,1,112,0.38635993495173776,52.989999999999995,88.72660000000003,1.862473726522413,1084.6259786701926,302.329,3.431800000000003
4296,4303,6623-66-1,O=C2Oc1ccc(cc1c3ccccc23)[N+](=O)[O-],Training,1,1,88,0.28396376553205804,73.35,66.6444,2.539244947197444,835.1288097672251,241.20199999999997,2.854400000000001
4297,4304,66-27-3,O=S(=O)(OC)C,Training,1,1,38,0.43093918963957045,43.370000000000005,21.85279999999999,3.8506216389836694,110.75488750216347,110.13399999999999,-0.40759999999999996
4298,4305,6628-97-3,O=C2C=C(Nc1ccccc1)C(=O)c3ccccc23,Training,1,0,92,0.8892819370574402,46.17,73.25070000000002,1.9720304165287623,686.9049381134768,249.269,3.061600000000001
4299,4306,66291-31-4,c1ccc3c(c1)ccc2ccc(c(c23)C)C,Training,0,1,78,0.4710734601666233,0.0,70.92800000000004,2.628150791487622,677.9984465766784,206.28799999999995,4.609840000000003
4300,4307,6629-29-4,O=[N+]([O-])c1cc(N)cc(N)c1C,Training,1,1,64,0.37116878927500957,95.17999999999999,46.6582,3.3738590108748685,335.66852769827057,167.16799999999998,1.06762
4301,4308,6633-40-5,O=[N+]([O-])c2ccc3c1ccc(O)cc1Cc3(c2),Training,1,1,84,0.5131891447458878,63.370000000000005,63.00320000000003,2.1547918675956335,634.5568559110059,227.21899999999997,2.871600000000001
4302,4309,66357-59-3,O=[N+]([O-])C=C(NC)NCCSCc1oc(cc1)CN(C)C,Training,0,0,118,0.38410287831471035,83.58,84.40080000000003,2.218277243493725,473.7363586621032,314.41100000000006,1.4589999999999999
4303,4310,6638-64-8,O=C2Oc1cc(ccc1c3ccccc23)[N+](=O)[O-],Training,1,1,88,0.28396376553205804,73.35,66.6444,2.5011147904629647,835.1288097672251,241.20199999999997,2.854400000000001
4304,4311,6639-36-7,O=[N+]([O-])c1ccc3c(c1)c2ccccc2s3,Training,1,1,78,0.467863471386403,43.14,65.98540000000003,2.441228666577131,702.3776755816397,229.26,3.9627000000000008
4305,4312,66452-61-7,Nc1ccc(cc1SC(C)C)Cc2ccc(N)c(c2)SC(C)C,Training,1,1,124,0.5397585066109672,52.04,106.50080000000003,2.2163062230042434,608.9143431199732,346.56500000000005,5.4428000000000045
4306,4313,6653-71-0,O=C(NCc1ccccc1)C(C)Br,Training,1,0,70,0.8076344712962408,29.1,56.67770000000003,2.398383565524446,271.5130516555259,242.11599999999999,2.0862
4307,4314,66552-77-0,c1ccc3c(c1)c(c2cc(c(cc2c3C)C)C)C,Training,1,1,90,0.4673147828071939,0.0,80.40200000000004,2.6244174700734337,697.929493017487,234.34199999999996,5.2266800000000035
4308,4315,66-56-8,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],Training,1,1,68,0.5485201907500785,106.51000000000002,41.41560000000001,3.427344204506423,375.28740254995904,184.10699999999997,1.2086000000000003
4309,4316,66-71-7,n2cccc3ccc1cccnc1c23,Training,0,1,66,0.4969799703454515,25.78,57.044000000000025,2.6103186874159423,547.2925174892929,180.20999999999998,2.7830000000000004
4310,4317,6673-35-4,O=C(Nc1ccc(OCC(O)CNC(C)C)cc1)C,Training,0,0,106,0.697114394276545,70.59,75.38620000000004,2.3462034753047787,390.1824796027908,266.341,1.3826999999999992
4311,4318,66734-13-2,O=C1C=CC3(C(=C1)CC(C2C4CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C4(C)(CC(O)C23))Cl)(C),Training,0,0,198,0.41719552308352964,106.97000000000001,132.94780000000003,1.7940979008688167,1032.9155782472158,521.0500000000003,3.942700000000003
4312,4319,66789-78-4,O=C(O)C(NC(=O)COc1cc(c(cc1Cl)Cl)Cl)CC(C)C,Training,0,0,122,0.7204768234758026,75.63000000000001,85.98850000000004,2.6208998595962334,563.264085788396,368.6440000000001,3.6411000000000024
4313,4320,66789-80-8,O=C(O)CC(NC(=O)COc1cc(c(cc1Cl)Cl)Cl)C(=O)O,Training,0,0,120,0.633325450029596,112.93000000000002,78.78630000000004,2.6390781258398364,606.7695443487366,370.572,2.0696999999999997
4314,4321,66789-82-0,O=C(O)C(NC(=O)COc1cc(c(cc1Cl)Cl)Cl)Cc3c[nH]c2ccccc23,Training,0,0,146,0.47624597320111445,91.42000000000002,108.53620000000001,1.647921022338205,1035.1906870598127,441.69800000000015,4.319000000000002
4315,4322,668-17-7,O=C(OC)C3c1cc4C(=O)c5c(O)ccc(O)c5(C(=O)c4(c(O)c1C(OC2OC(C)C(O)C(N(C)C)C2)CC3(O)(CC))),Training,1,1,226,0.21673449964651972,183.29,145.6179999999998,1.7037930194617437,1469.8809383244402,585.6060000000001,1.8639000000000001
4316,4323,66-81-9,O=C1NC(=O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2,Training,0,0,112,0.7571556004572341,83.47,72.55650000000004,1.96219554115596,404.0965760348747,281.35200000000003,1.041499999999999
4317,4324,66842-41-9,O1CC1c3cc4c5ccccc5(ccc4(c2ccccc23)),Training,1,1,100,0.3411566068688213,12.53,87.65300000000003,2.045476980655139,996.3409862979379,270.331,5.217500000000003
4318,4325,66842-42-0,O1CC1c4c2ccccc2c(c3ccccc34)C,Training,1,1,88,0.4495938386968385,12.53,74.88400000000004,2.2823879671961436,696.9935080663158,234.29799999999997,4.372720000000003
4319,4326,66850-95-1,O=C(O)CCC(NC(=O)COc1cc(c(cc1Cl)Cl)Cl)C(=O)O,Training,0,0,126,0.5934376593817702,112.93000000000002,83.40330000000004,2.5993812586762464,621.972574323106,384.59900000000005,2.4597999999999995
4320,4327,66860-80-8,C(C2(C1C(C(C2(C(C1Cl)Cl)(C(Cl)Cl))Cl)Cl)(C(Cl)Cl))Cl,Training,0,0,112,0.473599314489952,0.0,88.62800000000001,2.719738475072829,342.9094899985968,448.2589999999999,5.878400000000001
4321,4328,6691-68-5,O=[N+]([O-])c3cccc2c3(nc1ccccc1c2(NCCCN(C)C)),Training,1,1,124,0.3241605091955102,71.3,97.56410000000004,2.1151691499753906,892.7057219601597,324.3840000000001,3.6598000000000015
4322,4329,66927-03-5,[N-]=[N+]=NCC(O)C(O)C(O)C(O)C=O,Training,1,1,80,0.17020526052416754,146.75,44.10420000000003,4.2110129303112025,229.50686596249471,205.17,-2.0608000000000004
4323,4330,66931-57-5,O(Cc2cccc1ccccc12)CC3OC3,Training,1,1,82,0.7298482971368465,21.759999999999998,63.34400000000004,1.7852197365219657,483.5642529669235,214.26399999999995,2.755200000000001
4324,4331,66-97-7,O=C1Oc2cc3occc3(cc2(C=C1)),Training,0,0,68,0.5064832269036607,43.35,52.256000000000014,2.564584551206422,660.6550392395076,186.16599999999997,2.5392
4325,4332,67019-19-6,O=C(Nc1c2ccccc2(ns1))CCl,Training,1,1,72,0.7998072888567352,41.99,58.969700000000024,2.38201468779506,468.53482316385254,226.68799999999996,2.4736000000000002
4326,4333,67019-20-9,O=C(Nc1c2ccccc2(ns1))CC,Training,0,0,72,0.8203122302220168,41.99,58.54070000000003,2.38201468779506,463.8448672279597,206.26999999999995,2.644800000000001
4327,4334,67019-21-0,O=C(Nc1c2ccccc2(ns1))CCC,Training,0,0,78,0.8634338261781711,41.99,63.157700000000034,2.2470093153797634,478.1475866267328,220.29699999999994,3.0349000000000013
4328,4335,67019-22-1,O=C(Nc1c2ccccc2(ns1))C(C)C,Training,0,0,78,0.8451325182426709,41.99,63.087700000000034,2.3263664306161425,490.0485079143073,220.29699999999997,2.8908000000000014
4329,4336,67019-24-3,O=C(Nc1c2ccccc2(ns1))CC(C)C,Training,0,0,84,0.8851121780393203,41.99,67.70470000000003,2.1822587952930994,504.4429988769885,234.32399999999996,3.2809000000000017
4330,4337,67019-26-5,O=C(Nc1c2ccccc2(ns1))CCCCCCC,Training,0,0,102,0.7511207416630833,41.99,81.62570000000005,1.818984460446359,535.6800253725353,276.405,4.5953000000000035
4331,4338,67019-28-7,O=C(Nc1c2ccccc2(ns1))c3ccccc3,Training,1,0,88,0.7595295574164945,41.99,74.01520000000004,1.9119934577470852,691.0951903975501,254.314,3.5486000000000013
4332,4339,67019-29-8,O=C(Nc1ccccc1)Nc2c3ccccc3(ns2),Training,0,1,94,0.7399872871753871,54.02,78.70340000000003,1.7622484327675187,708.7976385449673,269.32899999999995,3.9403000000000015
4333,4340,67019-30-1,O=C(N(c1c2ccccc2(ns1))C)C,Training,0,0,72,0.7168030612749143,33.2,58.70400000000003,2.579889378228137,477.6816634575481,206.26999999999995,2.279
4334,4341,67019-32-3,O=C(Nc1c2cc(cc(c2(ns1))Cl)Cl)C,Training,0,1,78,0.8522288314862938,41.99,63.94370000000002,2.628752673368357,538.1370204680552,261.133,3.5615000000000006
4335,4342,67028-20-0,n3c2c(ccc1ccccc12)cc4cccc(c34)C,Training,0,1,90,0.31760721028739625,12.89,81.49200000000003,2.271705497329529,922.3919838784873,243.30899999999997,4.8496200000000025
4336,4343,67-03-8,OCCc1c([n+](cs1)Cc2cnc(nc2(N))C)C,Training,0,1,96,0.79412732636072,75.91,70.32420000000002,2.230916753508816,553.005593291334,265.36199999999997,0.6077399999999998
4337,4344,670-54-2,N#CC(C#N)=C(C#N)C#N,Training,0,0,44,0.4401949082641678,95.16,29.478,5.121564652353458,256.7202171133866,128.094,0.3773199999999999
4338,4345,67151-57-9,O=[N+]([O-])c2ccc(c(N=[N+]([O-])c1cc(ccc1C)[N+](=O)[O-])c2)C,Training,0,0,118,0.3639139604555908,124.71000000000001,81.04220000000002,2.5188217104539397,831.912493409467,316.273,4.045540000000003
4339,4346,67199-66-0,O=C2c4ccccc4(C3=Nc1ccc(N)cc1CN23),Training,1,1,92,0.7282603659683625,58.690000000000005,73.36690000000002,1.9424679226399333,748.8059484657315,249.27299999999997,2.3164999999999996
4340,4347,67-20-9,O=C2NC(=O)CN2(N=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,88,0.34574784602990005,118.05000000000001,53.201100000000004,2.0702875864987447,519.7401440929854,238.159,0.07350000000000012
4341,4348,67-21-0,O=C(O)C(N)CCSCC,Training,0,0,60,0.580617675155612,63.31999999999999,43.22720000000002,3.214876896824448,107.9209386162151,163.242,0.5415000000000001
4342,4349,67274-48-0,O=C(N(O)c1ccc(cc1)Br)C,Training,0,0,64,0.5929250847385491,40.540000000000006,49.08850000000002,2.8925610901856844,283.6142639365964,230.06099999999998,2.1912000000000003
4343,4350,67274-52-6,O=C(N(O)c1ccc(cc1)[N+](=O)[O-])C,Training,1,1,74,0.4390764145976317,83.68,48.04290000000002,2.9351285584212463,360.1089581038585,196.16199999999998,1.3369
4344,4351,6728-26-3,O=CC=CCCC,Training,1,1,40,0.3862877991333781,17.07,30.111999999999988,2.9211959005655155,64.58027134782355,98.14500000000001,1.5415999999999999
4345,4352,6730-83-2,O=C(O)C4(C)(CCCC2(C)(C4(CCC13(CC(=C)C(CCC12)C3)))),Training,0,0,122,0.6889234165472609,37.3,87.44580000000005,1.7479165986252938,537.8253337815046,302.4580000000001,5.040100000000005
4346,4353,67392-87-4,O=C1OC5(CC1)(C2CC2C4C6C7CC7(C3=CC(=O)CCC3(C)C6(CCC45(C)))),Training,0,0,144,0.6002668837960434,43.370000000000005,99.49300000000007,1.3334926927509605,827.4829214489886,366.5010000000002,4.305900000000004
4347,4354,67410-22-4,n1c(N)ccc2ccc3ccccc3(c12),Training,1,1,72,0.558615089468334,38.91,63.66140000000003,2.573833591681612,644.1543647116673,194.237,2.970200000000001
4348,4355,67411-86-3,OCc4cc1ccccc1c3ccc2ccccc2c34,Training,1,1,96,0.4930974027908845,20.23,84.88280000000005,2.332741310688639,937.9563134380709,258.32,4.638500000000003
4349,4356,67450-45-7,O=C(N(c1ccc(c(c1)Cl)Cl)C2CCCC2(N(C)C))CC,Training,0,0,116,0.8256683925739744,23.550000000000004,89.35300000000005,2.3820063207266333,518.9984822252637,329.271,4.219100000000003
4350,4357,67-45-8,O=C2OCCN2(N=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,84,0.4333097720182961,98.18,51.01040000000001,2.0507091679266773,452.2811888785661,225.16,0.9739
4351,4358,67464-46-4,c1ccc3c(c1)c2ccccc2C4NC34,Training,1,1,72,0.6380182121223571,21.94,60.49570000000003,2.0877232768213663,495.03989348241106,193.249,3.052600000000001
4352,4359,67-47-0,O=Cc1oc(cc1)CO,Training,1,0,48,0.589595257065356,50.44,30.018299999999993,2.857899491803967,201.82281909596475,126.11099999999998,0.5844
4353,4360,67-48-1,OCC[N+](C)(C)C,Training,0,0,44,0.47618393148924243,20.23,29.98519999999998,3.154490065368808,46.532068975639476,104.17299999999999,-0.31510000000000016
4354,4361,674-82-8,O=C1OC(=C)C1,Training,0,0,32,0.3980844137850428,26.3,19.848999999999997,2.470214660304168,82.11571282193985,84.074,0.44699999999999995
4355,4362,67508-86-5,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(NC)C3)),Training,1,1,208,0.2947798247251388,171.85,135.21489999999994,1.6710109699315692,1387.1292325623865,541.5530000000002,1.2895999999999992
4356,4363,67508-87-6,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(N(C)C)C3)),Training,1,1,214,0.33850261070174364,163.06,139.8421999999999,1.6637280305587114,1418.2552492843668,555.5800000000002,1.6317999999999995
4357,4364,6754-13-8,O=C1OC2CC(C)C3C=CC(=O)C3(C)(C(O)C2(C1(=C))),Training,0,0,102,0.5268622725609776,63.60000000000001,68.04180000000002,2.082001336742861,506.27496377854544,262.305,1.2463000000000002
4358,4365,6755-13-1,O=C(C=Cc1oc(cc1)[N+](=O)[O-])N(C)C,Training,1,1,80,0.4275605640787182,76.58999999999999,53.090400000000024,2.7289986600576412,405.9997727342192,210.18899999999996,1.2891999999999997
4359,4366,6755-16-4,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC,Training,1,1,80,0.4612218430785374,85.38,53.08010000000002,2.6430185028330295,394.57153718607333,210.18899999999996,1.3370999999999997
4360,4367,67-56-1,OC,Training,0,0,14,0.38528440447384316,20.23,8.142800000000001,1.0,2.0,32.042,-0.39149999999999996
4361,4368,6756-41-8,Oc2ccc3ccccc3(c2(N=Nc1ccc(cc1)C)),Training,0,1,98,0.6280993481969629,44.95,80.96780000000003,2.0557724140718667,776.6019254477185,262.312,5.269220000000003
4362,4369,67587-52-4,O=NN1CCOC(O)C1,Training,1,1,52,0.4799162769127858,62.13000000000001,29.32679999999999,2.310570132500946,107.98587018248577,132.11899999999997,-0.6816000000000002
4363,4370,67604-48-2,O=C2c3c(O)cc(O)cc3(OC(c1ccc(O)cc1)C2),Training,0,0,102,0.7421139126791214,86.99000000000001,70.19490000000002,1.9989096999227665,675.40838289424,272.25600000000003,2.5099
4364,4371,67616-44-8,O=NSCCO,Training,1,0,36,0.3222745089893105,49.66,25.338799999999992,2.488403771876112,40.529325012980806,107.134,0.3932999999999999
4365,4372,67-63-0,OC(C)C,Training,0,0,26,0.42840479403162834,20.23,17.3548,2.3237900077244498,8.0,60.096000000000004,0.3871
4366,4373,67634-00-8,O=C(OCC=C)COCCC(C)C,Training,0,0,76,0.34518732522478596,35.53,51.430000000000035,3.2141171591560145,152.24884793672035,186.25099999999998,1.7783
4367,4374,67-64-1,O=C(C)C,Training,0,0,24,0.3982369618339747,17.07,16.355,2.8030394876740514,26.264662506490403,58.08,0.5952999999999999
4368,4375,67-66-3,C(Cl)(Cl)Cl,Training,0,1,26,0.4278591758228658,0.0,21.346999999999998,2.3237900077244498,8.0,119.37800000000001,1.9864
4369,4376,67-68-5,O=S(C)C,Training,0,0,26,0.3981850774633207,17.07,19.990399999999998,2.8030394876740514,29.019550008653873,78.136,-0.005299999999999971
4370,4377,67-71-0,O=S(=O)(C)C,Training,0,1,32,0.4113012117885555,34.14,20.767799999999994,4.062942298971397,90.81635834269238,94.13499999999999,-0.33919999999999995
4371,4378,67-72-1,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,Training,0,0,50,0.5625816127094442,0.0,40.580000000000005,4.020391543176799,61.50977500432693,236.74,3.7268
4372,4379,67730-10-3,n2c(N)ccc3nc1ccccn1c23,Training,1,1,68,0.5751285017935849,56.209999999999994,54.905400000000014,2.5840674096701677,611.6210716902993,184.202,1.4647
4373,4380,67730-11-4,n1c(N)ccc2nc3c(cccn3(c12))C,Training,1,1,74,0.5985846987755088,56.209999999999994,59.64240000000001,2.58433741315977,654.0413933819901,198.229,1.7731199999999998
4374,4381,67737-62-6,OC4c2ccc1ccccc1c2C3OC3C4(O),Training,1,1,86,0.6745166173192231,52.989999999999995,62.52860000000003,2.051133131833495,607.4388535679917,228.24699999999999,1.6875999999999998
4375,4382,67809-14-7,O=NN(C=O)C,Training,1,1,34,0.2654111923120241,49.74,19.621999999999996,3.206906886091862,54.56842503028855,88.066,-0.244
4376,4383,6789-88-4,O=C(OCCCCCC)c1ccccc1,Training,0,0,82,0.5262670689187882,26.3,60.866500000000045,2.195736743827031,279.8472440283996,206.28500000000003,3.423700000000002
4377,4384,67902-33-4,O1C2=CC3OC3(C=C1CCC2),Training,0,0,58,0.49041598022647565,21.759999999999998,39.76300000000001,1.9990633004989091,228.2883479088568,150.17699999999996,1.7356999999999998
4378,4385,67910-07-0,O=CC2=CC=C1C2(=COC=C1COC(=O)CC(C)C),Training,1,0,100,0.6111279655757167,56.51,69.96850000000003,2.0950921663706885,553.4275164929195,260.28899999999993,3.286200000000002
4379,4386,6795-16-0,O=C1c5c(O)cccc5(Oc3c1c(OC)cc2OC4OCCC4(c23)),Training,0,0,122,0.692891038291953,78.13000000000001,85.93280000000003,1.9782114292523512,1050.9730674438058,326.3040000000001,2.8828000000000005
4380,4387,6795-23-9,O=C4Oc2c(c(OC)cc1OC3OC=CC3(O)(c12))C5=C4C(=O)CC5,Training,1,1,122,0.7901573426740779,95.20000000000002,80.22530000000002,1.9701597323104814,1015.9966196497429,328.2760000000001,1.3804999999999998
4381,4388,67-97-0,OC3CC(=CC=C1CCCC2(C)(C1CCC2(C(C)CCCC(C)C)))C(=C)CC3,Training,0,0,158,0.49910402699484796,20.23,121.1888000000001,1.6958985314070005,609.7518254928542,384.64800000000025,7.619000000000009
4382,4389,67976-98-1,n2c6ccc1ccccc1c6(cc3c2C5OC5(c4ccccc34)),Training,1,1,108,0.3297066124745332,25.42,91.25200000000002,1.766018414871457,1115.2543257336224,295.341,5.181000000000003
4383,4390,67-99-2,O=C2N(C)C4(C(=O)N3C1C(=CC=CC1(O))CC23SS4)(CO),Training,0,1,112,0.6439312178290959,81.08000000000001,78.98060000000001,1.8995701742172306,621.2925177262188,326.39900000000006,-0.30370000000000025
4384,4391,68006-83-7,n1c(N)c(cc3c1[nH]c2ccccc23)C,Training,1,1,74,0.5816562035642182,54.699999999999996,62.74910000000001,2.5559481078052437,652.3207036761831,197.24099999999999,2.606720000000001
4385,4392,680-31-9,O=P(N(C)C)(N(C)C)N(C)C,Training,0,1,68,0.5980680831968047,26.790000000000006,48.667500000000025,4.690791012693442,138.6810057963953,179.204,0.7793000000000001
4386,4393,6807-96-1,O=C3c5cc(O)cc(O)c5(C(=O)c4c(O)c1c(OC2OC=CC12)cc34),Training,1,1,124,0.5737237860984008,113.29,82.1254,1.8019643698601324,1034.4505932955108,338.271,1.9247999999999996
4387,4394,6810-26-0,ONc1ccc(cc1)c2ccccc2,Training,1,1,70,0.7042156722210636,32.26,57.28720000000002,2.3429680041070835,394.42672290326925,185.226,3.154700000000001
4388,4395,68-11-1,O=C(O)CS,Training,0,0,30,0.4466266407897091,37.3,21.488799999999998,2.8473789230876716,42.91260938324327,92.119,0.0008000000000000229
4389,4396,68-12-2,O=CN(C)C,Training,0,0,30,0.3902682398861675,20.310000000000002,19.750999999999998,2.825749368745867,33.87430298092722,73.095,-0.2956000000000001
4390,4397,68140-48-7,O=C(c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C)C,Training,0,0,104,0.6919735642013547,17.07,80.95250000000006,2.694649304122811,522.7369751653058,258.405,4.864520000000005
4391,4398,68162-37-8,O=C(OC)C(=Cc1oc(cc1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,90,0.332937760583068,125.72,52.349799999999995,3.085269327024349,501.726901696519,242.14299999999997,0.9783999999999999
4392,4399,68162-38-9,O=C(OC)C(=Cc1oc(cc1)Br)[N+](=O)[O-],Training,0,0,80,0.36377762517343226,82.58,53.3954,3.039281861280666,422.4214488418507,276.04200000000003,1.8327000000000004
4393,4400,68-22-4,O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C#C))))C3CC4,Training,0,0,118,0.6950885218084817,37.3,85.87580000000004,1.6520192857313452,583.0048893946201,298.42600000000004,3.4925000000000024
4394,4401,68-23-5,O=C1CC3=C(CC1)C4CCC2(C)(C(CCC2(O)(C#C))C4(CC3)),Training,0,0,118,0.5474687039451945,37.3,85.94580000000005,1.6708688348513139,595.3187268916454,298.42600000000004,3.6366000000000023
4395,4402,68267-98-1,O=C(N(c1c2ccccc2(ns1))C)CCl,Training,0,1,78,0.7560675424002026,33.2,63.75000000000003,2.4785117873184572,496.88297477044404,240.71499999999995,2.4979000000000005
4396,4403,68267-99-2,O=C(N(c1c2ccccc2(ns1))C)CCCl,Training,1,1,84,0.7894592371608975,33.2,68.36700000000003,2.3600960071850947,511.40880108063214,254.74199999999993,2.8880000000000017
4397,4404,68-26-8,OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C,Training,1,0,116,0.660593387927179,20.23,93.21180000000005,2.775853160028001,495.9314560383046,286.45899999999995,5.510300000000005
4398,4405,68268-00-8,O=C(N(c1c2ccccc2(ns1))C)CCCCl,Training,0,1,90,0.7975786209898733,33.2,72.98400000000004,2.240197128973943,525.9549151897776,268.7689999999999,3.278100000000002
4399,4406,68268-11-1,O=C(N(c1c2ccccc2(ns1))CC)CCCl,Training,1,1,90,0.7975786209898733,33.2,72.98400000000004,2.3960143583947846,525.9549151897776,268.7689999999999,3.278100000000002
4400,4407,68268-12-2,O=C(N(c1c2ccccc2(ns1))CC)CCCCl,Training,0,1,96,0.7841518339763485,33.2,77.60100000000004,2.2930164010532668,540.5256952413624,282.79599999999994,3.6682000000000023
4401,4408,68268-20-2,O=C(N(c1c2ccccc2(ns1))CCC)CCCl,Training,1,0,96,0.7841518339763485,33.2,77.60100000000004,2.380462202563119,540.5256952413624,282.79599999999994,3.6682000000000023
4402,4409,68268-44-0,O=C(N(c1c2ccccc2(ns1))CC(C)C)CCCl,Training,0,1,102,0.783730561272968,33.2,82.14800000000004,2.3899927347484717,567.3262355556587,296.823,3.914200000000003
4403,4410,68299-98-9,O=C(N(O)c1ccc(cc1)Cl)CO,Training,0,0,70,0.5556357477780595,60.77000000000001,47.81030000000002,2.8290314349724364,298.76237829328255,201.60899999999998,1.0545
4404,4411,68302-57-8,O=C(O)c1cc2C(=O)c3cc(ccc3(Oc2(nc1(N))))C(C)C,Training,0,0,112,0.7044218634482015,106.41999999999999,83.24570000000003,2.4259921320675346,973.1896128999356,298.298,2.745000000000001
4405,4412,683-51-2,O=CC(=C)Cl,Training,1,1,28,0.3459573479933353,17.07,21.056999999999995,3.204805417886435,57.91340299823497,90.50899999999999,0.9378
4406,4413,6837-97-4,O=C1c3c(O)ccc(c3(C(=O)c2c(O)ccc(c12)Cl))Cl,Training,1,1,100,0.6686182087850807,74.6,73.0986,2.461802657327663,666.7462922813075,309.1039999999999,3.1799999999999997
4407,4414,68395-77-7,ONc1cc(cc(c1)C)C,Training,1,1,54,0.5808157166070327,32.26,41.325200000000024,3.061688151345299,212.44924244622518,137.182,2.10454
4408,4415,684-93-5,O=NN(C(=O)N)C,Training,1,1,40,0.3643653082461049,75.76,23.1414,3.5517136080297,90.93569696954751,103.081,-0.3216999999999999
4409,4416,68498-25-9,OCC4OC(n2cnc1c3nccn3(cnc12))CC4(O),Training,0,0,104,0.6672690411753285,97.7,67.89760000000001,1.8092908353549262,766.723650769009,275.26800000000003,-0.28030000000000016
4410,4417,6850-22-2,O=[N+]([O-])c1ccc2cn(nc2(c1))C,Training,1,1,66,0.48924458617392336,60.96,47.36840000000002,2.6739113816714637,475.1939168291226,177.16299999999998,1.4815
4411,4418,68641-49-6,O=C1OCCN1P(=O)(N2C(=O)OCC2)Cl,Training,1,1,84,0.693034350038367,76.15,49.56750000000002,2.2151698125248447,331.43141666038713,254.56599999999997,1.2377
4412,4419,68688-86-8,OC5C=Cc4ccc2c(cc1ccc(c3c1c2CC3)C)c4C5(O),Training,1,1,114,0.6197713541573014,40.46,93.59960000000004,1.9631510417992448,1013.6863758675851,302.373,3.8211200000000036
4413,4420,68688-87-9,OC3C=Cc2c4cc1ccc(c5c1c(c4(ccc2C3(O)))CC5)C,Training,1,1,114,0.6197713541573014,40.46,93.59960000000004,1.9376705395258036,1013.6863758675851,302.3730000000001,3.821120000000003
4414,4421,68743-68-0,O=NN(C(=O)OCC)CCCC(=O)c1cnccc1,Training,1,1,102,0.4279865951214514,88.92999999999999,67.32450000000003,2.3855042989259645,435.86045301793695,265.26899999999995,2.1844
4415,4422,687-47-8,O=C(OCC)C(O)C,Training,0,0,48,0.5161288838079469,46.53,28.313799999999986,3.329150037184473,77.74296763342026,118.13199999999998,-0.06970000000000015
4416,4423,687-48-9,O=C(OCC)N(C)C,Training,1,1,48,0.5057377741010167,29.54,30.708999999999985,3.329150037184473,80.49785513558373,117.148,0.7045
4417,4424,6884-87-3,O=C(Nc1ccc(cc1)S(=O)(=O)NC)C,Training,0,0,82,0.7930565445322582,75.27,56.99120000000003,2.953331433757246,450.75073033371376,228.27299999999997,0.5530999999999997
4418,4425,688-74-4,O(B(OCCCC)OCCCC)CCCC,Training,0,0,96,0.3794780391287241,27.69,68.33400000000006,3.57988974451701,109.65784284662087,230.15699999999993,3.421400000000002
4419,4426,68884-32-2,O1CC1Cc3cccc2ccccc23,Training,1,1,70,0.6536855239636413,12.53,57.39200000000004,2.1127656702436863,452.2471457744983,184.238,2.7811000000000012
4420,4427,68906-23-0,O=CNc2ccc(Oc1c(cc(cc1Cl)Cl)Cl)cc2,Training,1,1,98,0.8053930286040696,38.33,77.67470000000002,2.2341892885615082,576.332479012947,316.571,5.007400000000001
4421,4428,68931-03-3,O=C(OC(C)CN(CC)CC)Nc1ccccc1(OCCCCCCC),Training,0,0,148,0.4816453092452651,50.8,108.04970000000009,2.442079923639611,503.7844863437201,364.5300000000003,5.314600000000005
4422,4429,68941-03-7,Nc1ccc(cc1)N(c2ccc3ccccc3(c2))c4ccc5ccccc5(c4),Training,0,1,134,0.34943010158797994,29.259999999999998,120.54940000000002,1.7164848070595595,1193.4083560315664,360.4600000000001,7.045000000000004
4423,4430,689-98-5,NCCCl,Training,1,0,26,0.4461740172738645,26.02,19.774399999999996,1.9747448713915894,8.0,79.53,0.1839
4424,4431,69-09-0,c1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCN(C)C,Training,0,0,110,0.7918053413291345,6.48,92.19400000000005,1.9437632658356148,642.4372765270095,318.8730000000001,4.894400000000004
4425,4432,69140-51-8,O2C(c1ccccc1)C2CC,Training,0,1,58,0.586999316743532,12.53,44.34700000000003,2.088602742931174,229.88790998034074,148.20499999999996,2.536500000000001
4426,4433,69231-25-0,O=C(OC)C=2C(=O)OC(C=2(c1ccccc1))C,Training,0,0,88,0.5732339889640989,52.60000000000001,60.93200000000003,2.5620416483509882,487.4007433166583,232.23499999999999,1.5585
4427,4434,6923-22-4,O=C(C=C(OP(=O)(OC)OC)C)NC,Training,1,1,82,0.428135871435528,73.86000000000001,50.53320000000002,4.44286476234683,267.25371961519227,223.165,1.0536999999999999
4428,4435,6926-44-9,[N-]=[N+]=NCCc1ccccc1,Training,1,1,56,0.35813548687736874,48.760000000000005,44.15900000000003,2.4484927862349912,249.29949758389114,147.18099999999998,2.5394000000000005
4429,4436,6926-47-2,[N-]=[N+]=NC(c1ccccc1)c2ccccc2,Training,1,1,78,0.41511166560679713,48.760000000000005,63.87300000000004,2.431105949105498,447.6008605576392,209.252,4.086300000000002
4430,4437,69304-47-8,O=C1NC(=O)N(C=C1(C=CBr))C2OC(CO)C(O)C2,Training,0,0,104,0.6945612204028228,104.55000000000001,70.90330000000002,2.381025444596575,593.4837207255147,333.1380000000001,-0.4571000000000005
4431,4438,693-13-0,C(=NC(C)C)=NC(C)C,Training,0,0,52,0.5053127757036737,24.72,40.13500000000001,3.672828486000851,106.87784055857759,126.20299999999999,1.9771
4432,4439,6931-54-0,O1CC12(CCC3CC2C3(C)(C)),Training,0,0,62,0.48474628321560065,12.53,43.295000000000016,1.9388189754340686,198.91831683475928,152.23699999999997,2.2115
4433,4440,693-98-1,n1cc[nH]c1C,Training,0,0,32,0.49044689078380066,28.68,23.324699999999993,3.049648321313926,109.10850553448522,82.106,0.7181199999999999
4434,4441,6943-00-6,O=C2N(c1ccc(cc1)Cl)C(=O)CC2,Training,0,0,72,0.6637555547133193,37.38,53.179000000000016,2.343086074981998,369.6134012182655,209.63199999999992,1.9933999999999998
4435,4442,69458-17-9,O=C(OCCCCCCCCCCCCC)C[N+](CC)(CC)CC,Training,0,0,144,0.1919641081065048,26.3,104.17040000000009,3.4510230697184396,279.2986693498626,342.5880000000001,5.7171000000000065
4436,4443,69527-46-4,N#CC(C#N)=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,68,0.3989586069536835,103.86,44.5654,3.0128264090466335,456.75632411298767,189.13,1.6183599999999998
4437,4444,69533-68-2,O=[N+]([O-])c2ccc3c1ccc(cc1CCc3(c2))[N+](=O)[O-],Training,1,1,100,0.618596765879184,86.28,72.59480000000002,2.117456014926796,676.4489169038375,270.24399999999997,3.268600000000002
4438,4445,6957-71-7,O=CNc2ccc3c1ccccc1Cc3(c2),Training,1,1,78,0.6459079419526673,29.1,64.37070000000003,2.1011203004118997,560.4118415880602,209.24799999999996,2.826100000000001
4439,4446,6959-47-3,n1ccccc1CCl,Training,1,0,42,0.5247639189605452,12.89,33.794,2.8320858350070903,149.87452390041133,127.574,1.8204
4440,4447,6959-48-4,n1cccc(c1)CCl,Training,1,0,42,0.5247639189605452,12.89,33.794,2.8320858350070903,149.87452390041133,127.574,1.8204
4441,4448,695-99-8,O=C1C=CC(=O)C(=C1)Cl,Training,0,1,46,0.4694943038138841,34.14,33.089999999999996,2.9474749819283015,225.21235949739008,142.541,0.8170999999999999
4442,4449,696-54-8,ON=Cc1ccncc1,Training,0,0,46,0.3412981946073336,45.480000000000004,33.61750000000001,2.8479481764153847,195.47265075611662,122.12699999999998,0.8896999999999999
4443,4450,69657-88-1,O=C1c3c(O)ccc(O)c3(C(=O)c2c1c(ccc2N(C)C)N(C)C),Training,1,1,124,0.7012477500592834,81.07999999999998,91.73260000000003,2.45029219842834,813.0728783727964,326.35200000000003,2.0052
4444,4451,69658-13-5,O=C(O)CSc3ccc2c4ccccc4(C(=O)c1cccc3(c12)),Training,1,1,112,0.5740296906723402,54.37,91.17630000000004,2.0133939047912666,975.5107107818686,320.3690000000001,4.227900000000002
4445,4452,69658-14-6,O=C(OCC)CSc3ccc2c4ccccc4(C(=O)c1cccc3(c12)),Training,1,1,124,0.39575831583376353,43.370000000000005,100.17350000000003,1.8555727282263474,1007.1938372586087,348.4230000000001,4.706400000000003
4446,4453,69658-91-9,O=NN(c1cnccc1)C,Training,0,1,52,0.45411732387694603,45.56,38.435000000000024,2.8420150159808886,211.49273048806666,137.14199999999997,1.1992
4447,4454,6967-29-9,O=C(Nc1c(cccc1CC)CC)CCl,Training,1,0,82,0.7847175897241626,29.1,64.54770000000003,3.045860492693432,327.2253978271735,225.71899999999994,2.9887000000000015
4448,4455,69686-05-1,O=C2c4cc(OC1OC(C)C(O)C(O)C1(O))cc(O)c4(C(=O)c3c(O)cc(cc23)C),Training,1,1,158,0.3990021038051118,153.75,100.799,1.7312728207184958,1060.9279453991144,416.38200000000023,0.3879199999999994
4449,4456,69-74-9,O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(O),Training,0,0,94,0.4489304892314893,130.83,55.918800000000026,2.3196952658217853,462.1897021796714,243.219,-2.5629999999999993
4450,4457,69839-83-4,O=C(NO)c1ccc(O)c(O)c1,Training,1,1,64,0.27474117367723044,89.79,39.02430000000001,3.0455637915397915,310.274727511699,169.136,0.21680000000000021
4451,4458,698-63-5,O=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,52,0.3495073472255145,73.35,30.7499,2.9840369564753626,264.3665965209901,141.082,1.0003
4452,4460,699-18-3,O=[N+]([O-])C=Cc1occc1,Training,0,1,52,0.4607213932306932,56.28,34.73640000000001,2.6373377790142882,237.50542434525457,139.10999999999999,1.5270000000000001
4453,4461,700-00-5,n2cnc1c(ncn1C)c2N,Training,1,1,56,0.5695517474821745,69.62,40.7164,2.941490232177503,390.7720147232831,149.15699999999998,-0.054500000000000104
4454,4462,70-00-8,O=C1NC(=O)N(C=C1C(F)(F)F)C2OC(CO)C(O)C2,Training,1,0,112,0.6622919739385444,104.55000000000001,57.94430000000003,2.434771465578548,608.136231139739,296.201,-0.8039000000000005
4455,4463,70021-98-6,O=[N+]([O-])c4ccc1ccc3c5ccccc5(cc2ccc4(c1c23)),Training,1,1,108,0.17366715134946126,43.14,94.30640000000004,2.143176327147487,1240.4324987418463,297.31300000000005,5.645400000000003
4456,4464,70021-99-7,O=[N+]([O-])c5ccc2ccc3cc1ccccc1c4ccc5(c2c34),Training,1,1,108,0.17366715134946126,43.14,94.30640000000004,2.144352010669374,1240.4324987418463,297.31300000000005,5.645400000000003
4457,4465,700-86-7,n2c1cc(ccc1c(N)s2)Cl,Training,1,1,56,0.683602031328969,38.91,49.04240000000001,2.8564959511626915,396.23994574764356,184.65099999999998,2.5319
4458,4466,70092-13-6,O=C4C=Cc1c(ccc3c1c(c2ccccc2c3C)C)C4(=O),Training,0,1,106,0.45352026970527387,34.14,89.29950000000005,2.265167856709748,1022.9769458595871,286.33000000000004,4.388440000000003
4459,4467,70-11-1,O=C(c1ccccc1)CBr,Training,0,0,52,0.5269416105837689,17.07,44.56650000000002,2.8526279288191443,217.9590174505521,199.04699999999997,2.2642000000000007
4460,4468,70140-81-7,O(CC)P(OCC(C)C)(=S)SCCl,Training,0,0,80,0.5122162829086127,18.46,65.01200000000003,3.993597833750557,167.87547739228725,262.764,3.8495000000000035
4461,4469,70140-82-8,O(CC(C)C)P(OCC(C)C)(=S)SCCl,Training,0,0,92,0.4841128823731723,18.46,74.17600000000004,4.123205767906535,196.28902514118806,290.818,4.485600000000004
4462,4470,70-18-8,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CS,Training,1,1,114,0.2634372933480748,158.82,71.27440000000001,4.208861414299985,389.18921854622977,307.328,-2.206099999999997
4463,4471,70249-46-6,OCc2ccc4c1ccccc1c3cccc2c34,Training,0,0,86,0.5260129714795542,20.23,74.30080000000002,2.2345018001350607,742.4121453127872,232.28199999999998,3.9795000000000025
4464,4472,70-25-7,O=NN(C(=N)N[N+](=O)[O-])C,Training,1,1,56,0.17643951719742762,111.69,31.4148,3.8426833843513837,166.27599848312963,147.094,-0.6843299999999999
4465,4473,70-30-4,Oc1c(cc(c(c1Cc2c(O)c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,Training,0,1,112,0.5506929908667572,40.46,89.07959999999999,2.641450020385574,615.5770288071316,406.9069999999999,6.609000000000001
4466,4474,70-34-8,O=[N+]([O-])c1ccc(F)c(c1)[N+](=O)[O-],Training,1,1,68,0.5184110397384197,86.28,39.70880000000001,3.267052212361692,378.8970430243959,186.09799999999998,1.6421
4467,4475,703-83-3,n2c1ccccc1c(NCC)s2,Training,0,0,62,0.7644466737562736,24.92,53.783700000000024,2.5484054472393094,380.6639128453302,178.26,2.7281000000000004
4468,4476,70403-80-4,O(c3ccc4cc2c1c(c(OC)c(OC)cc1CCN2C)c4(c3))C,Training,0,1,124,0.681517008324813,30.93,98.08400000000006,2.2572372212200937,948.9056081068442,323.392,4.011100000000003
4469,4477,70403-81-5,O=C1c3nccc4cc(OC)c(OC)c(c2ccc(OC)cc12)c34,Training,1,1,120,0.578108451122366,57.650000000000006,90.26750000000004,2.205481149049309,994.3136138124412,321.33200000000005,3.472000000000002
4470,4478,7040-57-5,O=P(OC(C)C(C)(C)C)(C)Cl,Training,0,0,68,0.6351674350266614,26.3,49.385500000000036,4.097767717974698,167.7696121417746,198.63,3.4993000000000025
4471,4479,70458-92-3,O=C(O)C1=CN(c2cc(c(F)cc2(C1(=O)))N3CCN(C)CC3)CC,Training,1,1,128,0.9243839877881741,65.78,90.50930000000005,2.183159031345674,854.2600816822634,333.3630000000001,1.6104999999999998
4472,4480,70-54-2,O=C(O)C(N)CCCCN,Training,1,0,60,0.45717715849655716,89.33999999999999,38.516600000000004,3.214876896824448,105.9209386162151,146.19,-0.4726999999999996
4473,4481,70585-50-1,O=C(O)c2cc(cc1cccnc12)I,Training,0,0,70,0.8232750357532903,50.19,61.419300000000014,2.8657325704443615,510.4481997034371,299.067,2.537600000000001
4474,4482,70585-52-3,O=C(O)c2cc(cc1cccnc12)[N+](=O)[O-],Training,1,0,80,0.6126425491340495,93.33,55.356700000000004,2.8367375455945996,594.3887652577181,218.16799999999998,1.8411999999999995
4475,4483,7059-24-7,O=C(OC8C(OC(Oc1cc2cc6c(c(O)c2(c(O)c1C))C(=O)C(OC5OC(C)C(O)C(OC4OC(C)C(O)C(OC3OC(C)C(OC(=O)C)C(O)(C)C3)C4)C5)C(C6)C(OC)C(=O)C(O)C(O)C)CC8(OC7OC(C)C(OC)C(O)C7))C)C,Training,0,0,466,0.09815781481726846,359.34000000000003,282.45989999999966,1.0397869879452883,2617.94166475563,1183.2569999999996,1.5464200000000088
4476,4484,70644-19-8,c2cc3ccc4cc1ccc(cc1c5ccc(c2)c3c45)C,Training,1,1,98,0.23641815777600875,0.0,92.38900000000004,2.19181756173827,1116.7500637406124,266.34299999999996,6.045620000000004
4477,4485,7068-83-9,O=NN(C)CCCC,Training,1,1,48,0.41053528559297164,32.67,33.33299999999999,2.975409490043988,65.44900955152481,116.164,1.3997
4478,4486,70786-65-1,O=C(N(O)c1ccccc1C)C,Training,1,0,64,0.5082668639844653,40.540000000000006,46.125500000000024,3.0227910918592995,296.3349389236156,165.19199999999995,1.73712
4479,4487,7083-63-8,Nc1cccc3c1c2ccccc2C3,Training,1,1,68,0.5301091582882802,26.02,59.09640000000002,2.3529060740383354,500.33879156140733,181.238,2.8400000000000007
4480,4488,708-42-9,n2c1ccccc1c(NCCC)s2,Training,0,0,68,0.8078260846221187,24.92,58.40070000000003,2.3450885811376763,394.4790052861605,192.28699999999998,3.1182000000000016
4481,4489,7085-19-0,O=C(O)C(Oc1ccc(cc1C)Cl)C,Training,0,0,76,0.8411298229292858,46.53,53.91480000000003,2.8176648846237904,349.2203893594689,214.648,2.5003200000000003
4482,4490,70853-94-0,ONc1ccc(cc1C)C,Training,1,1,54,0.5808157166070327,32.26,41.32520000000002,3.0699827149988397,232.69924244622516,137.182,2.10454
4483,4491,7085-55-4,O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(Oc4cc(OCCO)cc(O)c34)c5ccc(OCCO)c(OCCO)c5,Training,0,0,288,0.07581525274415912,297.12,172.94399999999973,1.5345636068942212,1697.9766113447238,742.6800000000001,-2.6905999999999963
4484,4492,7085-85-0,N#CC(=C)C(=O)OCC,Training,0,0,48,0.308719566492161,50.09,31.385999999999992,3.7805908866432754,166.38689879982144,125.12699999999998,0.62928
4485,4493,70883-13-5,Nc1ccc(cc1SCC)Cc2ccc(N)c(c2)SCC,Training,1,1,112,0.600296976043508,52.04,97.31080000000003,2.212253209445077,558.2342576726146,318.511,4.6658000000000035
4486,4494,7090-25-7,O=NN(C(=O)Oc1cccc2ccccc12)C,Training,1,1,86,0.5882504867697058,58.97,63.53000000000003,2.3603137943943295,563.1842259764253,230.22299999999998,2.9518000000000013
4487,4495,709-49-9,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])I,Training,1,1,68,0.4745896016294644,86.28,52.46780000000001,3.267052212361692,378.8970430243959,294.00399999999996,2.1075999999999997
4488,4496,70951-83-6,OC4c2c5ccc1ccccc1c5(ccc2C3OC3C4(O)),Training,1,1,104,0.4908991874831261,52.989999999999995,80.03460000000004,1.9038998114188357,886.1504003190425,278.30699999999996,2.840800000000002
4489,4497,70955-02-1,O=C(NN)CNc1ccc2ccccc2(c1),Training,0,1,82,0.40975962557670664,67.15,64.76780000000001,2.163019121799384,510.34496173485053,215.256,1.2415999999999998
4490,4498,70987-78-9,O=S(=O)(OCC1OC1)c2ccc(cc2)C,Training,1,1,82,0.571703730768941,55.900000000000006,54.05680000000003,2.090799453019474,430.9951221201622,228.26899999999998,1.0991199999999999
4491,4499,709-98-8,O=C(Nc1ccc(c(c1)Cl)Cl)CC,Training,0,0,70,0.8096716543147999,29.1,55.38270000000002,2.793568433647237,325.3907822709721,218.08299999999997,3.3419000000000016
4492,4500,710-25-8,O=C(N)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,68,0.42174604066011884,99.37,43.59080000000001,2.804194668300063,366.32437648269985,182.135,0.6863
4493,4501,7119-89-3,O=[N+]([O-])C(Cl)Cl,Training,1,1,36,0.22992292410335405,43.14,22.4884,3.2575861612334887,62.568425030288566,129.93,1.0243
4494,4502,712-12-9,n2c1ccccc1c(NCC(C)C)s2,Training,0,0,74,0.8325339247271516,24.92,62.94770000000003,2.249312357908722,419.89968231042366,206.314,3.364200000000002
4495,4503,71-23-8,OCCC,Training,0,0,26,0.46378398302396845,20.23,17.3768,1.9747448713915894,5.245112497836532,60.096000000000004,0.3887
4496,4504,7125-53-3,O1CC12(CCC3CCCCC3(C2)),Training,0,0,68,0.504019093679254,12.53,47.98200000000003,1.7049643266096142,183.44313396035153,166.26399999999998,2.745700000000001
4497,4505,7132-67-4,Oc2ccc3nc1ccccc1c(N)c3(c2),Training,1,1,78,0.5606550330505325,59.14,65.32620000000001,2.5581440319024598,691.8927302408441,210.236,2.6757999999999997
4498,4506,71-33-0,O=C1N=CNC(=O)N1,Training,0,1,42,0.42753614508514476,78.61,25.478399999999997,3.5021170388304435,246.85217875774802,113.07599999999998,-1.5418
4499,4507,71339-55-4,OCc3c1ccccc1c(c2ccccc23)C,Training,1,1,84,0.6209022308920537,20.23,72.11380000000004,2.6317714099038505,641.2790663039683,222.28699999999998,3.793720000000002
4500,4508,71-36-3,OCCCC,Training,0,0,32,0.5128217987135145,20.23,21.993799999999993,2.19060968716425,11.119415478763749,74.123,0.7787999999999999
4501,4509,71382-44-0,c1ccc2cc4c(cc2(c1))c3ccccc3C5NC45,Training,1,1,90,0.5869679063753442,21.94,78.00170000000004,1.9008931106640354,818.7881607391033,243.309,4.205800000000003
4502,4510,71382-46-2,c1ccc4c(c1)c(c3c2ccccc2C5NC5(c3c4C))C,Training,1,1,102,0.5815030070672805,21.94,87.47570000000005,1.9958502869782575,907.1006320004357,271.363,4.822640000000004
4503,4511,71382-49-5,c1ccc4c(c1)ccc3cc5c2ccccc2C6NC6(c5(cc34)),Training,1,1,108,0.34199974896565355,21.94,95.50770000000003,1.7502417519508082,1109.385496001956,293.369,5.3590000000000035
4504,4512,71382-50-8,c1ccc6c(c1)cc4c3c6(ccc2cccc(c23)C5NC45),Training,1,1,98,0.3569872566688093,21.94,87.57770000000002,2.002786888436936,1077.2526737358062,267.331,4.845200000000003
4505,4513,71400-33-4,O=[N+]([O-])c1ccc2Oc3cc(ccc3(Oc2(c1)))[N+](=O)[O-],Training,1,1,100,0.5234054068606357,104.74000000000001,66.34080000000002,2.015052435987679,679.2225607996631,274.18800000000005,3.4010000000000007
4506,4514,71400-34-5,O=[N+]([O-])c1ccc2Oc3ccc(cc3(Oc2(c1)))[N+](=O)[O-],Training,1,1,100,0.5234054068606357,104.74000000000001,66.34080000000002,2.028316659825984,681.2225607996631,274.18800000000005,3.4010000000000007
4507,4515,71-41-0,OCCCCC,Training,0,0,38,0.513281356352027,20.23,26.610799999999987,2.3390923149762908,15.900134529890124,88.15,1.1689
4508,4516,71422-67-8,O=C(NC(=O)c1c(F)cccc1(F))Nc3cc(c(Oc2ncc(cc2Cl)C(F)(F)F)c(c3)Cl)Cl,Training,0,0,178,0.346273747598501,80.32000000000001,113.6279,1.7431910577635747,1244.78451345341,540.6590000000001,7.093000000000001
4509,4517,71424-66-3,O=C3c2c1C(=C)CCC4C(c1c(c(O)c2CC3C)C)C4(C)(C),Training,0,0,116,0.7580548661514465,37.3,88.32230000000004,2.0707036211499066,738.8095187527033,296.41,4.622120000000004
4510,4518,71-43-2,c1ccccc1,Training,0,0,30,0.4426283718993647,0.0,26.441999999999993,3.000000000000001,71.96100505779535,78.11399999999999,1.6866
4511,4519,71432-00-3,O=C1Oc3cccc4ccc2c5ccccc5(cc1c2c34),Training,1,1,98,0.2319919573723225,30.21,86.18800000000005,2.27906791182722,1198.3727718795842,270.28700000000003,4.690400000000002
4512,4520,71439-68-4,N(=Cc2c4ccccc4(c(C=NNC1=NCCN1)c3ccccc23))NC5=NCCN5,Training,1,0,150,0.3058290518660376,97.56,123.52280000000002,1.5827950261677926,1057.4572908330144,398.4740000000001,1.7584
4513,4521,7144-65-2,O(c1ccccc1c2ccccc2)CC3OC3,Training,1,1,86,0.7469736205070414,21.759999999999998,67.11300000000003,1.8669007692822677,489.28482335989,226.27499999999998,3.1312000000000015
4514,4522,71461-13-7,O=C5NCCCN4C(=O)C2c3cc(ccc3(OC2(c1ccc(O)cc1)))C(NCCCNCCCC4)C5,Training,1,0,192,0.48833070042891114,102.93,136.94689999999994,1.580847467703622,1073.7193984767937,492.6200000000004,2.7523
4515,4523,7151-65-7,O=C(N(c2ccc3c1ccccc1Cc3(c2))Cl)C,Training,1,1,90,0.6079953950134159,20.310000000000002,73.69700000000003,2.0584506803015623,636.1407700417452,257.71999999999997,3.7645000000000026
4516,4524,71-58-9,O=C(OC3(C(=O)C)(CCC2C4CC(C1=CC(=O)CCC1(C)C4(CCC23(C)))C))C,Training,0,0,154,0.6479725905950843,60.440000000000005,106.43500000000006,1.734944964196879,766.5668378003054,386.53200000000027,4.655200000000004
4517,4525,716-53-0,c1ccc3c(c1)cc2ccccc2c3Cl,Training,1,1,72,0.476239910717608,0.0,66.46400000000003,2.597968359562711,586.9571121386949,212.67899999999997,4.646400000000002
4518,4526,7166-19-0,O=[N+]([O-])C(=Cc1ccccc1)Br,Training,1,1,62,0.44325273862482306,43.14,50.34040000000002,2.8853850923674402,308.0937159610996,228.045,2.656600000000001
4519,4527,71708-92-4,O=C(N(O)c2ccc(Oc1ccccc1)cc2)C,Training,1,1,92,0.664763782197782,49.77000000000001,67.90450000000003,2.108917162710057,522.495184574245,243.262,3.221000000000002
4520,4528,71711-58-5,n2c1ccccc1c(N)c4c2c3ccccc3c(c4C)C,Training,1,1,102,0.3707144776263095,38.91,90.64140000000005,2.389517548466925,1016.2248613404705,272.351,4.740240000000003
4521,4529,71712-70-4,O=[N+]([O-])c1cc2Oc3cc(c(cc3(Oc2(cc1Cl)))Cl)Cl,Training,1,1,102,0.43870737828155953,61.60000000000001,74.71640000000001,2.1055893445916682,747.9676732974996,332.52599999999995,5.453
4522,4530,71721-78-3,O=[N+]([O-])c1ccc2Oc3cc(c(cc3(Oc2(c1)))Cl)Cl,Training,1,1,96,0.47795504324837423,61.60000000000001,69.70640000000002,2.0638674468365306,702.3690056496682,298.081,4.799600000000001
4523,4531,7177-48-2,O=C(O)C3N2C(=O)C(NC(=O)C(N)c1ccccc1)C2SC3(C)(C),Training,0,0,128,0.674878289478739,112.73,89.02890000000004,1.7112933155712995,693.8227554205864,349.4120000000001,0.3181000000000016
4524,4532,71989-02-1,O=C4C=Cc3c(ccc2c3(cc1ccccc1c2C))C4(=O),Training,1,1,100,0.4562203384585343,34.14,84.56250000000004,2.199011710626233,977.6850071803799,272.30300000000005,4.080020000000003
4525,4533,7203-89-6,N(=NN(C)C)c1ccc(cc1)C,Training,1,1,64,0.4860912313592322,27.96,49.38200000000003,2.706956244721752,261.6070662599115,163.224,2.555320000000001
4526,4534,7203-90-9,N(=NN(C)C)c1ccc(cc1)Cl,Training,1,1,64,0.5119618328537084,27.96,49.65500000000003,2.706956244721752,266.1363912728923,183.642,2.9003000000000014
4527,4535,720-39-8,Oc1c(cc(cc1CCCC)C)CCCC,Training,0,0,90,0.753691555657265,20.23,70.06780000000005,2.8646651470372144,299.20199071205565,220.35599999999994,4.385820000000003
4528,4536,720-69-4,O=[N+]([O-])c1oc(cc1)c2nc(nc(n2)N)N,Training,1,1,82,0.5404568565334668,146.99,53.008199999999995,2.4571948403321913,530.5552338152961,222.16399999999996,0.20419999999999994
4529,4537,72076-98-3,c1ccc5c(c1)cc4c3c5(ccc2cccc(c23)s4),Training,1,1,88,0.3079063166704208,0.0,85.52900000000004,2.2480153075374427,1051.9638030765223,258.34499999999997,5.798700000000003
4530,4538,7209-38-3,NCCCN1CCN(CC1)CCCN,Training,0,1,84,0.5952506871493568,58.519999999999996,60.222800000000035,2.050711007149777,116.08368795993283,200.32999999999993,-0.6983999999999977
4531,4539,7213-59-4,O=C1c3cc(OC)c(O)c(O)c3(C(=O)c2c(O)cc(cc12)C),Training,1,1,112,0.5928757043181082,104.06000000000002,76.0324,2.389209314026651,850.445027953344,300.266,1.8958199999999994
4532,4540,7213-98-1,O=C(Oc2cc3c1ccccc1Cc3(cc2(NC(=O)C)))C,Training,0,0,106,0.5796726912984221,55.4,80.29670000000003,2.1152023422637276,749.695594719366,281.311,3.1415000000000015
4533,4541,72-14-0,O=S(=O)(Nc1nccs1)c2ccc(N)cc2,Training,0,0,84,0.8143349412643328,85.08,63.77690000000001,2.288913081719446,561.3113832440436,255.324,1.5260999999999998
4534,4542,7220-79-3,n2c1ccc(cc1[s+]c3cc(ccc23)N(C)C)N(C)C,Training,1,1,102,0.5259574390794158,19.370000000000005,90.18700000000005,2.239459442556533,718.1229424173976,284.408,3.862600000000003
4535,4543,7220-81-7,O=C4Oc2c(c(OC)cc1OC3OCCC3(c12))C5=C4C(=O)CC5,Training,1,1,118,0.7508817717087567,74.97,79.41350000000004,1.9225336103410824,925.0511164682891,314.29300000000006,2.1529
4536,4544,7224-61-5,Oc1cc3c(cc1(OC))c2c(O)c(OC)cc4c2C(C3)[N+](C)(C)CC4,Training,0,1,132,0.8239342622955291,58.92,95.43600000000005,2.078323043050076,872.7303670871274,342.41500000000013,3.011700000000001
4537,4545,7226-23-5,O=C1N(C)CCCN1C,Training,0,1,52,0.4621772024730005,23.550000000000004,35.272999999999996,2.515222059861384,112.22626787690945,128.17499999999998,0.37370000000000014
4538,4546,72273-04-2,O=C(OC4CCC2(C)(C(CCC1C3CCC(=O)NC3(C)(CCC12))C4))COc5ccc(cc5)N(CCCl)CCCl,Training,1,1,216,0.2799947751444189,67.87,155.6376999999997,1.119121239815919,1016.3462150462826,579.6090000000002,6.1725000000000065
4539,4547,7227-91-0,N(=NN(C)C)c1ccccc1,Training,1,1,58,0.46784626756697373,27.96,44.64500000000003,2.64692987899982,228.35230342705086,149.19699999999997,2.2469
4540,4548,7227-92-1,O=[N+]([O-])c1ccc(N=NN(C)C)cc1,Training,1,1,74,0.42015228368007346,71.1,51.29940000000003,2.7843380621672704,344.8638413380406,194.194,2.1551
4541,4549,7230-71-9,n2c4cc(ccc4(cc3ccc1ccccc1c23))C,Training,1,1,90,0.31760721028739625,12.89,81.49200000000005,2.2321129096615655,922.3919838784873,243.30899999999997,4.849620000000003
4542,4550,72-33-3,C#CC3(O)(CCC2C4CCc1cc(OC)ccc1C4(CCC23(C))),Training,0,0,122,0.7968347529245803,29.46,91.39380000000006,1.6961562138560808,672.9094096754335,310.4370000000001,3.915600000000003
4543,4551,723-46-6,O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2,Training,0,0,90,0.804736706639606,98.22,62.90290000000002,2.2767262836744524,616.5006093542685,253.28300000000002,1.3660199999999998
4544,4552,7239-21-6,N(=NN(C)C)c1ccc(cc1)Br,Training,1,1,64,0.5643618033023852,27.96,52.34500000000003,2.706956244721752,266.1363912728923,228.093,3.009400000000002
4545,4553,7241-98-7,O=C4Oc2c(c(OC)cc1OC3OCCC3(c12))C5=C4C(=O)OCC5,Training,0,1,124,0.5814144633232288,84.2,80.74850000000004,1.9098301451070883,942.3302052743265,330.2920000000001,1.7369
4546,4554,72-43-5,O(c1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)C,Training,0,0,112,0.7085299188898864,18.46,88.12100000000005,2.4145368579066235,526.466238471707,345.65299999999996,5.205900000000002
4547,4555,7247-89-4,O=NN1CCCCC1C,Training,1,1,52,0.5016490979836264,32.67,35.814,2.3818344572967423,105.2309826803223,128.17499999999998,1.5422
4548,4556,72-48-0,O=C1c3ccccc3(C(=O)c2c(O)c(O)ccc12),Training,1,1,88,0.5881110894792267,74.60000000000001,63.07860000000002,2.376755012054768,700.9353339687136,240.21399999999997,1.8732000000000002
4549,4557,72492-12-7,O=C(c1ccc2OC3(C(=O)c2(c1))(CC3))C,Training,0,1,76,0.6539576541194553,43.370000000000005,53.37000000000002,2.112863475792027,483.6406409737161,202.20899999999995,1.9969000000000001
4550,4558,7251-61-8,n1cc(nc2ccccc12)C,Training,0,1,54,0.5642936655816758,25.78,44.27500000000002,2.8289012156206965,381.97444633457127,144.17699999999996,1.93822
4551,4559,72-54-8,c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)Cl)Cl,Training,0,0,94,0.6150214671313038,0.0,80.24100000000003,2.394110502884274,456.8221302041951,320.04599999999994,5.929000000000001
4552,4560,72-55-9,c1cc(ccc1C(c2ccc(cc2)Cl)=C(Cl)Cl)Cl,Training,0,0,92,0.6193259253894803,0.0,80.63200000000002,2.5095731194515962,516.2479162169986,318.03,6.187900000000001
4553,4561,72-56-0,c1cc(ccc1CC)C(c2ccc(cc2)CC)C(Cl)Cl,Training,1,0,106,0.6172082954661593,0.0,88.97700000000005,2.3332777784938163,478.84960987081564,307.264,5.747000000000004
4554,4562,7258-52-8,c1ccc3c(c1)ccc2ccc4c(c23)CCC4,Training,1,0,82,0.4878716637828488,0.0,73.47900000000004,2.2747254627763076,722.5174783695513,218.29899999999992,4.481700000000003
4555,4563,7269-58-1,ONc3nc(nc1c3(ncn1C2OC(CO)C(O)C2(O)))N,Training,1,1,114,0.3419937187481579,171.80000000000004,68.15400000000001,2.0748998812312083,662.670852889115,298.25900000000007,-2.1789
4556,4564,7269-60-5,ONc2ncnc1c2(ncn1C),Training,1,1,62,0.5886566762746205,75.86000000000001,41.71320000000001,2.808944183706691,409.23069144666033,165.156,0.16439999999999994
4557,4565,72755-25-0,O=C1OC3CCN2CC=C(COC(=O)C(O)(C)C(C)C(C1(=C))C)C23,Training,0,1,132,0.40506326927996045,76.07,86.99180000000004,1.9204899276136762,608.5303777006083,335.4000000000001,1.0486999999999995
4558,4566,72782-13-9,O=NN(C)Cc1ccc(cc1)C(=O)O,Training,0,0,74,0.5820202006979692,69.97,50.66330000000002,2.730085891322884,334.41523279752516,194.19,1.498
4559,4567,72848-48-7,O=[N+]([O-])c1ccc2nc3cc(ccc3(nc2(c1)))[N+](=O)[O-],Training,1,1,98,0.4015305561084459,112.06,70.35280000000002,2.274801712549187,804.3400089999907,270.204,2.599400000000001
4560,4568,72917-35-2,O=[N+]([O-])c3cc(c2[nH]c1ccc(O)cc1c2c3C)C,Training,1,1,96,0.5158033651518613,79.16,73.59790000000002,2.5723920546707086,833.6801440616598,256.26099999999997,3.5517400000000015
4561,4569,7297-53-2,O=[N+]([O-])c2ccc(C=Cc1cccc(c1)Cl)cc2,Training,1,1,90,0.46519105126972965,43.14,73.47640000000003,2.160505591340602,590.9979162169989,259.692,4.418600000000002
4562,4570,72999-11-2,O=C(OC)C(=Cc1occc1)[N+](=O)[O-],Training,0,1,74,0.31298311367518034,82.58,45.695400000000014,2.9948046311316103,365.0931746965848,197.146,1.0702
4563,4571,7300-59-6,O=C(O)C(N)CCC(=O)Nc1ccc(cc1)[N+](=O)[O-],Training,0,0,102,0.5130044545298578,135.56,66.57130000000001,2.4821873850316902,485.60895402638675,267.24100000000004,0.7253999999999999
4564,4572,73018-98-1,[N-]=[N+]=NCC(O)CO,Training,1,1,46,0.30029441384046,89.22000000000001,27.105599999999992,3.233783055323385,98.70165766734146,117.10799999999998,-0.35009999999999997
4565,4573,73-03-0,OCC3OC(n2cnc1c(ncnc12)N)C(O)C3,Training,1,0,96,0.6289933028308912,119.31,61.35500000000002,2.023736127462716,571.6385353073613,251.246,-0.9508000000000005
4566,4574,73077-95-9,O=Nc1cc2OCOc2(cc1(O)),Training,1,0,62,0.6435138464748708,68.12,39.68480000000001,2.5631908548782345,336.423415200434,167.12,1.5188000000000001
4567,4575,7319-59-7,O=C(OC4c3c5ccc1ccccc1c5(cc2ccc(c(c23)C4)C))C,Training,1,1,122,0.2578852626927453,26.3,101.90800000000006,1.9662007525025087,1187.2474112917175,326.39500000000015,5.614920000000004
4568,4576,73198-02-4,O=C(O)C3NC(c2[nH]c1ccccc1c2C3)CO,Training,0,0,94,0.631148716262219,85.35000000000001,66.38900000000001,2.1536731886534284,605.3022057473997,246.266,0.8001999999999998
4569,4577,732-11-6,O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S),Training,1,1,102,0.6141947029028371,55.84,77.70300000000003,2.1502393965191064,534.5685423942925,317.328,2.4906000000000006
4570,4578,73-22-3,O=C(O)C(N)Cc2c[nH]c1ccccc12,Training,0,0,78,0.7005840997557369,79.10999999999999,57.61390000000001,2.323487371389896,490.0485079143074,204.229,1.1222999999999996
4571,4579,7330-46-3,O=C(O)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)O,Training,0,1,108,0.6350273335044233,126.64,78.43340000000002,2.343406344129218,664.1087112218187,286.287,1.8382
4572,4580,73-31-4,O=C(NCCc2c[nH]c1ccc(OC)cc12)C,Training,0,0,90,0.8449349532973586,54.120000000000005,67.23840000000003,2.1868759175925643,531.1990260144933,232.283,1.8550999999999993
4573,4581,73341-53-4,ONc3nc1c(nc2c(cccn12)C)cc3,Training,1,1,80,0.607963829384814,62.45,60.63920000000002,2.4743368561553543,674.1069578328645,214.22800000000004,1.9920199999999997
4574,4582,73391-96-5,O=C(N(C)Cc1ccccc1)CBr,Training,0,0,70,0.7425305796785823,20.310000000000002,56.71000000000003,2.5472307422433684,273.51305165552594,242.11599999999996,2.0399
4575,4583,7350-43-8,O=C(Nc2nc(C=Cc1oc(cc1)[N+](=O)[O-])cs2)C,Training,1,1,98,0.6849634278672869,98.27000000000001,70.70810000000002,2.0661854984558023,643.9158995413609,279.277,2.7731000000000012
4576,4584,73536-69-3,O=C(OC)c2cc(OC)c1OCOc1c2c3c4OCOc4(c(OC)cc3(C(=O)OC)),Training,0,0,158,0.6717520105490448,107.98000000000003,99.90700000000004,2.134151917831438,959.3583105509791,418.3540000000002,2.4014000000000006
4577,4585,736-31-2,O=[N+]([O-])c2ccc(C=Cc1ccc(cc1)[N+](=O)[O-])cc2,Training,1,1,100,0.48145243168898105,86.28,75.12080000000002,2.1199984091074437,601.0781883983251,270.24399999999997,3.6734000000000027
4578,4586,73747-10-1,O=CN(O)c1ccc(cc1)C(=O)OCC,Training,0,1,80,0.35012927426034324,66.84,52.72800000000002,2.800283453172375,346.9449504144883,209.20099999999996,1.2153
4579,4587,7379-35-3,n1ccc(cc1)Cl,Training,0,0,36,0.4994929876185536,12.89,29.246999999999993,3.0214653097240864,138.00750422530467,113.54699999999998,1.7349999999999999
4580,4588,73819-63-3,N=C(N)c1ccc2cc([nH]c2(c1))C(=N)N,Training,0,0,76,0.36387605050138516,115.52999999999999,60.33089999999999,2.6167820091918674,539.938131717691,201.23299999999998,0.7360400000000002
4581,4589,73870-33-4,O=NN1CCSC1,Training,1,1,40,0.47435747774375076,32.67,29.825999999999993,2.261812524676334,71.33515884998701,118.16100000000002,0.6741
4582,4590,73931-96-1,OC(c1ccc(cc1)CCc2ccccc2)Cn3cncc3,Training,0,1,112,0.7558843983930712,38.05,87.47880000000004,1.5753917798656496,675.2240714463726,292.382,3.4019000000000013
4583,4591,73936-27-3,O=C(c1ccc(F)cc1)C3OC3(c2ccccc2),Training,1,0,90,0.610905295634544,29.6,64.78650000000003,1.748522067538629,562.8072898380785,242.24900000000002,3.148500000000001
4584,4592,74006-72-7,O=C2N1C=CCSC1C2,Training,0,0,48,0.4650862458535039,20.310000000000002,36.84900000000001,2.1572338008607796,177.89667380414838,141.195,0.8052999999999999
4585,4593,74011-58-8,O=C(O)C1=CN(c2nc(c(F)cc2(C1(=O)))N3CCNCC3)CC,Training,1,1,122,0.8639190651701679,87.46,83.67700000000004,2.2435848523617365,827.5622879687312,320.32400000000007,0.6632999999999998
4586,4594,74014-51-0,O=CCC3CC(C)C(O)C=CC=CCC(OC(=O)CC(O)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CCC)C(OC(=O)CC)(C)C1)C(N(C)C)C2(O)))C,Training,0,0,332,0.1385675399653257,206.04999999999998,209.92139999999918,1.9533192840625249,1375.6409265424259,828.0059999999999,3.157500000000005
4587,4595,74-11-3,O=C(O)c1ccc(cc1)Cl,Training,0,0,52,0.675780363757627,37.3,38.41130000000001,3.003400684579817,240.28794892648057,156.56799999999998,2.0382
4588,4596,7417-67-6,O=NN(C(=O)C)C,Training,1,1,40,0.3491384766632692,49.74,24.23899999999999,3.5517136080297,90.93569696954751,102.09299999999999,0.1461
4589,4597,7422-80-2,NN(CCCC)CCCC,Training,0,1,62,0.4544441388834873,29.259999999999998,45.57640000000002,2.998419094375296,56.27793097483525,144.262,1.7622999999999995
4590,4598,74-31-7,c1ccc(cc1)Nc2ccc(cc2)Nc3ccccc3,Training,1,0,98,0.6755389731083973,24.06,85.89140000000003,1.686284399522532,585.5180499526653,260.34000000000003,5.173800000000003
4591,4599,7433-46-7,O=C(NO)NC,Training,0,1,36,0.2719889894485342,61.36,19.377899999999997,2.98816088213427,47.50977500432694,90.082,-0.6954
4592,4600,74339-98-3,OC6C=Cc2c(cc4c5ccccc5(cc3c1ccccc1c2c34))C6(O),Training,1,1,124,0.3880160938995494,40.46,105.88460000000002,1.9046177446302495,1266.4272064237755,336.3900000000001,5.061500000000003
4593,4601,74339-99-4,Oc1ccc4c(c1)c6cc2ccccc2c5cc3ccccc3c4c56,Training,1,1,116,0.25024545327083253,20.23,105.05480000000001,1.9810360346207097,1345.208199598747,318.37500000000006,6.499200000000004
4594,4602,74340-04-8,OC4C=Cc3c5cc1ccccc1c6c2ccccc2c(cc3C4(O))c56,Training,1,1,124,0.38801609389954933,40.46,105.88460000000002,1.8959954262876155,1266.4272064237755,336.3900000000001,5.061500000000004
4595,4603,74367-78-5,O=[N+]([O-])c1cc(cc(c1)CCl)[N+](=O)[O-],Training,1,1,74,0.44043099545835235,86.28,49.30780000000001,3.2679787262619246,361.0262266208624,216.57999999999996,2.2417999999999996
4596,4604,7437-61-8,O1CC1C(=C)C,Training,0,0,34,0.34031651735635815,12.53,24.553999999999988,2.3076098467926744,72.00763013991067,84.118,0.9613
4597,4605,74407-28-6,O=C(O)C(NC(=O)C(C)(C)SC)CSC,Training,0,0,88,0.7387087312976244,66.4,65.54250000000003,4.4148412442507885,243.51195590771968,251.37299999999996,1.0604000000000002
4598,4606,74407-29-7,O=C(O)C(NC(=O)C(C)(C)SC)CS,Training,0,0,82,0.6135307980005817,66.4,61.01350000000003,4.370487188982251,230.6262814412585,237.34599999999998,0.6272000000000002
4599,4607,74494-65-8,O=C1c5c(O)cc(OC)c(OC)c5(Oc3c1c(OC)cc2OC4OCCC4(c23)),Training,0,0,146,0.6866463541402932,96.59000000000002,99.03680000000003,1.9827929422384551,1178.9764773258244,386.35600000000017,2.9000000000000004
4600,4608,74518-94-8,N#Cc1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-],Training,1,1,92,0.4741795495940828,66.92999999999999,73.18140000000002,2.13084641342113,650.0400842263577,250.25699999999998,3.6368800000000023
4601,4609,74518-99-3,Nc1ccc(cc1)C=Cc2ccc(cc2)C(C)(C)C,Training,0,1,98,0.6053747329056725,26.02,84.92440000000005,2.1322056731771823,554.134432824983,251.373,4.7367000000000035
4602,4610,74550-97-3,O=C1N(C(=O)CN(C1)CCN2CC(=O)N(C(=O)C2)CN3CCOCC3)CN4CCOCC4,Training,1,0,178,0.3690557905658973,106.18,111.10400000000006,1.2101541098882915,627.3687595666211,452.51200000000046,-3.092599999999991
4603,4611,746-53-2,O=C3c1cc(cc(c1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-])[N+](=O)[O-],Training,1,1,130,0.49644940829710826,189.63,81.92810000000001,2.4791185710100616,992.2697650588468,360.1940000000001,2.530800000000002
4604,4612,74669-74-2,[N-]=[N+]=NCC(c1ccccc1)C,Training,1,1,62,0.3713248544843179,48.760000000000005,48.87000000000003,2.6469818394117546,275.08493892361554,161.20799999999997,3.1004000000000014
4605,4613,7467-29-0,N(=Nc1cc(c(N)cc1(N))C)c2ccccc2C,Training,1,1,92,0.6168352408731984,76.75999999999999,75.35880000000003,2.3505773722593326,602.738141212672,240.31,3.8832400000000025
4606,4614,7470-44-2,O1c2ccc(cc2(OC1))CC3OC3,Training,1,1,68,0.6404645149548036,30.990000000000002,46.00900000000002,1.8575611678121788,330.94178503314396,178.18699999999998,1.3566
4607,4615,7473-93-0,O=C(C=Cc1ccccc1[N+](=O)[O-])c2ccccc2,Training,0,1,94,0.3624325584082813,60.209999999999994,72.90290000000003,2.243975939121589,632.848763379062,253.257,3.4909000000000026
4608,4616,74-83-9,CBr,Training,1,1,14,0.3936198519990384,0.0,14.851,1.0,2.0,94.939,1.0110999999999999
4609,4617,74-85-1,C=C,Training,0,1,12,0.34449676855385364,0.0,11.254000000000001,2.0,0.0,28.053999999999995,0.8022
4610,4618,74-87-3,CCl,Training,1,1,14,0.3573626606013345,0.0,11.777000000000001,1.0,2.0,50.488,0.855
4611,4619,74877-25-1,O=C4C=Cc2c(ccc1cc3ccccc3(cc12))C4(=O),Training,0,1,94,0.4540836879842761,34.14,79.82550000000005,2.1481650233800624,932.7045318677233,258.276,3.771600000000002
4612,4620,74-89-5,NC,Training,0,0,14,0.3846582089034356,26.02,10.111400000000001,1.0,2.0,31.058,-0.42510000000000003
4613,4621,7493-63-2,O=C(OCC=C)c1ccccc1(N),Training,0,0,68,0.43325930054722267,52.32,51.33390000000002,2.763274759761523,320.4557138372428,177.20299999999997,1.6116
4614,4622,7493-72-3,O=C(OCC=C)CCCCCCCC,Training,0,0,82,0.32198636276143106,26.3,59.14900000000004,3.1023058070917937,152.40071895207583,198.30599999999995,3.4662000000000024
4615,4623,74940-61-7,O=C(OC(C(Cl)(Cl)Cl)P(=O)(OC)OC)CCl,Training,0,1,96,0.43950960556111673,61.83000000000001,62.51450000000003,5.097550406333505,283.1337072343085,333.9190000000001,2.9506000000000014
4616,4624,74-95-3,C(Br)Br,Training,1,1,20,0.49009217871796995,0.0,22.720999999999997,1.6329931618554523,2.7548875021634682,173.83499999999998,1.7337
4617,4625,74-96-4,CCBr,Training,1,1,20,0.4121785720964007,0.0,19.467999999999996,1.6329931618554523,2.7548875021634682,108.966,1.4012
4618,4626,74-97-5,C(Cl)Br,Training,1,1,20,0.43570756213837314,0.0,19.647,1.6329931618554523,4.754887502163468,129.38400000000001,1.5776
4619,4627,74992-96-4,o2c1ccccc1c3cccc(c23)Cl,Training,0,1,68,0.531560836348283,13.14,58.730000000000025,2.6327288472456125,609.8208026305191,202.64,4.239400000000002
4620,4628,75005-80-0,O=C(O)C(N)CSc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,0,100,0.4672833841790998,63.31999999999999,77.8272,3.067120111992683,467.3317184446203,369.4839999999999,4.457600000000001
4621,4629,75-04-7,NCC,Training,0,0,20,0.40623709538988323,26.02,14.728400000000002,1.6329931618554523,2.7548875021634682,45.084999999999994,-0.03499999999999992
4622,4630,75-05-8,N#CC,Training,0,0,16,0.3869805798690774,23.79,11.287,2.475534205527556,24.264662506490403,41.053,0.52988
4623,4631,75-07-0,O=CC,Training,0,0,18,0.35500761339323206,17.07,11.738000000000001,2.1874960973678963,10.264662506490405,44.053,0.2052
4624,4632,75-09-2,C(Cl)Cl,Training,1,1,20,0.3899621067041533,0.0,16.573,1.6329931618554523,2.7548875021634682,84.933,1.4215
4625,4633,75-11-6,C(I)I,Training,0,1,20,0.46398027064292247,0.0,32.907,1.6329931618554523,2.7548875021634682,267.835,1.8139
4626,4634,75-12-7,O=CN,Training,0,0,18,0.35232551302052717,43.09,10.2514,2.1874960973678963,12.264662506490405,45.041,-0.8985000000000001
4627,4635,75-15-0,C(=S)=S,Training,0,1,16,0.3949540667862806,0.0,20.189,3.2659863237109046,23.774437510817343,76.14500000000001,1.0181
4628,4636,75-21-8,O1CC1,Training,1,1,18,0.3490215851763434,12.53,10.819,2.25,7.509775004326937,44.05299999999999,0.01660000000000006
4629,4637,75-25-2,C(Br)(Br)Br,Training,1,1,26,0.5812778100557083,0.0,30.569,2.3237900077244498,8.0,252.731,2.4547
4630,4638,75-26-3,CC(C)Br,Training,1,1,26,0.43047180293883447,0.0,24.06299999999999,2.3237900077244498,8.0,122.993,1.7897
4631,4639,75-29-6,CC(C)Cl,Training,1,0,26,0.38654183387765095,0.0,20.988999999999994,2.3237900077244498,8.0,78.542,1.6336
4632,4640,75-31-0,NC(C)C,Training,0,0,26,0.4279299473771721,26.02,19.323399999999996,2.3237900077244498,8.0,59.111999999999995,0.3534999999999999
4633,4641,75321-20-9,O=[N+]([O-])c4cc(c1ccc3cccc2ccc4(c1c23))[N+](=O)[O-],Training,1,1,106,0.31104141056791274,86.28,83.45480000000005,2.3856373136583957,1009.0603402813747,292.25,4.400400000000002
4634,4642,75-33-2,CC(C)S,Training,0,0,26,0.4132813626628286,0.0,24.12199999999999,2.3237900077244498,8.0,76.164,1.3246
4635,4643,75-34-3,CC(Cl)Cl,Training,0,1,26,0.40598289011150185,0.0,21.167999999999992,2.3237900077244498,8.75488750216347,98.96000000000001,1.81
4636,4644,75-36-5,O=C(C)Cl,Training,0,1,24,0.3913403492364148,17.07,16.534,2.8030394876740514,29.019550008653873,78.498,0.7717
4637,4645,75-38-7,FC(F)=C,Training,1,0,24,0.3990350582423506,0.0,11.356000000000002,2.8030394876740514,27.019550008653873,64.034,1.3966
4638,4646,75453-80-4,OC1C=CC=CC1(O),Training,1,0,44,0.45662242737573333,40.46,30.29359999999999,2.593169849673516,110.49022499567306,112.12799999999997,-0.16580000000000011
4639,4647,75464-10-7,O=C2c1c(O)cccc1C(C(=O)CC)c3cccc(O)c23,Training,1,1,106,0.8877872829455343,74.6,76.78710000000002,2.3710370679971913,705.8805794733357,282.29499999999996,2.753200000000002
4640,4648,75464-11-8,O=C2c1c(O)cccc1C(C(=O)CCC)c3cccc(O)c23,Training,1,1,112,0.9121086487559602,74.6,81.40410000000003,2.3091366533769264,721.1517782005485,296.322,3.143300000000002
4641,4649,75476-80-1,O=[N+]([O-])c1ccc2C=CCc2(c1),Training,1,1,60,0.4675506871457863,43.14,45.83440000000002,2.486611500859599,368.7913266885617,161.15999999999997,2.1641000000000004
4642,4650,75-47-8,C(I)(I)I,Training,1,0,26,0.43826332672952517,0.0,45.848,2.3237900077244498,8.0,393.731,2.575
4643,4651,75-50-3,N(C)(C)C,Training,0,0,26,0.3844627806876072,3.24,19.610999999999997,2.3237900077244498,8.0,59.111999999999995,0.17779999999999996
4644,4652,75584-89-3,O=C(OCC)C[n+]2csc1ccccc12,Training,0,0,78,0.5847910260307213,30.18,58.653000000000034,2.2470093153797634,478.1475866267328,222.28900000000002,1.7519
4645,4653,75586-69-5,Nc1ccc3c(c1)cc2ccccc2[n+]3C,Training,1,1,78,0.3437321503567664,29.9,67.04240000000001,2.5522572697909602,686.695477667872,209.27200000000002,2.3997
4646,4654,75586-70-8,Nc2ccc3cc1ccccc1[n+](c3(c2))C,Training,1,1,78,0.3437321503567664,29.9,67.04240000000003,2.5581440319024598,686.695477667872,209.272,2.399700000000001
4647,4655,75605-59-3,Nc3cccc2c3(cc1ccccc1[n+]2C),Training,1,1,78,0.3437321503567664,29.9,67.04240000000001,2.60851239964224,686.695477667872,209.27200000000002,2.3997
4648,4656,75-62-7,C(Cl)(Cl)(Cl)Br,Training,1,0,32,0.5249350243396338,0.0,29.217,3.0237157840738176,22.364527976600282,198.274,2.709
4649,4657,75-64-9,NC(C)(C)C,Training,0,0,32,0.4494698079729435,26.02,23.94039999999999,3.0237157840738176,19.11941547876375,73.139,0.7435999999999998
4650,4658,75-65-0,OC(C)(C)C,Training,0,0,32,0.4498276567484776,20.23,21.971799999999995,3.0237157840738176,19.11941547876375,74.12299999999999,0.7772
4651,4659,756-79-6,O=P(OC)(OC)C,Training,0,1,44,0.5168665462879803,35.53,27.548499999999986,3.605378627989909,82.18080946738405,124.076,1.1020999999999999
4652,4660,75-69-4,FC(Cl)(Cl)Cl,Training,0,1,32,0.4494251669146117,0.0,21.398,3.0237157840738176,22.364527976600282,137.368,2.2836
4653,4661,7570-36-7,Nc1ccc(cc1)C=Cc2ccc(cc2)Cl,Training,1,1,80,0.6092380415361511,26.02,71.23440000000002,2.1451719267172638,435.6487204825034,229.71,4.092600000000002
4654,4662,7570-37-8,O(c1ccc(cc1)C=Cc2ccc(N)cc2)C,Training,1,1,86,0.6410985982688429,35.25,72.77640000000002,2.1109804944447195,497.4499584541679,225.291,3.447800000000001
4655,4663,7570-86-7,O=C(c1ccccc1)C3OC3(c2ccccc2),Training,1,0,84,0.5921457375820811,29.6,64.82850000000003,1.7569177897081505,519.1327878285447,224.259,3.009400000000001
4656,4664,75-75-2,O=S(=O)(O)C,Training,0,1,32,0.4136209139685819,54.370000000000005,17.4726,4.062942298971397,90.06147084052891,96.10699999999999,-0.4959999999999998
4657,4665,7576-88-7,n1c2ccc(N)cc2(nc(c1C)C),Training,1,1,66,0.6181628753165421,51.8,53.42440000000001,2.811483140521329,462.9216660819962,173.219,1.8288399999999998
4658,4666,75776-00-0,n3c1ccccc1c(Nc2ccc(cc2)NC)c4ccccc34,Training,1,1,112,0.5121626718912051,36.95,98.52040000000001,1.908519081049725,920.8423481405422,299.37700000000007,5.173300000000004
4659,4667,758-17-8,O=CN(N)C,Training,0,1,30,0.18653972448946946,46.33,18.0144,2.825749368745867,34.62919048309069,74.083,-1.0517
4660,4668,75-83-2,CCC(C)(C)C,Training,0,0,38,0.4244820558666797,0.0,29.74599999999998,3.168489872670569,29.793193904479523,86.17799999999998,2.442500000000001
4661,4669,75-86-5,N#CC(O)(C)C,Training,0,0,34,0.4292284727392028,44.019999999999996,21.91079999999999,3.552734354515761,74.52932501298082,85.106,0.28087999999999996
4662,4670,75-87-6,O=CC(Cl)(Cl)Cl,Training,1,1,36,0.3753007229893145,17.07,26.353999999999996,3.4459912135188384,54.303762523798156,147.388,1.5555
4663,4671,75-88-7,FC(F)(F)CCl,Training,0,0,38,0.4255929603251894,0.0,16.775,3.1684898726705697,38.54808140664299,118.48500000000001,1.7874999999999999
4664,4672,75888-03-8,O=C2NCCCN2(N=Cc1oc(cc1)[N+](=O)[O-]),Training,1,1,90,0.4805386916367579,100.98,57.67810000000001,2.032342451100008,467.31583991002196,238.203,0.9370000000000003
4665,4673,75-91-2,OOC(C)(C)C,Training,1,1,38,0.3583142880462129,29.46,23.46679999999999,3.168489872670569,35.30296890880646,90.12199999999999,1.2745
4666,4674,75-95-6,C(C(Br)(Br)Br)(Br)Br,Training,0,1,44,0.5169935219365547,0.0,51.153999999999996,3.541196965079901,51.5907190016011,424.54999999999995,3.9408000000000003
4667,4675,75965-74-1,O=[N+]([O-])c2oc3ccc1cc(OC)ccc1c3(c2),Training,1,1,90,0.5099675074346546,65.51,66.92640000000003,2.344600291343398,760.112381529298,243.218,3.5028000000000015
4668,4676,75-96-7,O=C(O)C(Br)(Br)Br,Training,1,1,42,0.6934818139095419,37.3,37.1478,3.7911184170869663,83.42592196522058,296.74,1.9095
4669,4677,7597-18-4,O=[N+]([O-])c1ccc2c[nH]nc2(c1),Training,1,1,60,0.5106665276804899,71.82,42.748100000000015,2.676772326608393,434.89903839344754,163.13599999999997,1.4710999999999999
4670,4678,759-73-9,O=NN(C(=O)N)CC,Training,1,1,46,0.41004372556157603,75.76,27.758399999999998,3.6923370937539612,102.70165766734146,117.108,0.06840000000000024
4671,4679,75-99-0,O=C(O)C(C)(Cl)Cl,Training,0,0,42,0.5606960201798938,37.3,27.746799999999997,3.7911184170869663,83.42592196522058,142.969,1.2648
4672,4680,759-94-4,O=C(N(CCC)CCC)SCC,Training,0,0,72,0.662395742153617,20.310000000000002,55.68300000000004,3.8107947551711403,121.69694286392863,189.32399999999998,2.9815000000000014
4673,4681,75996-85-9,O=C(O)c2c1ccccc1n(c2CC(=O)OCC)C,Training,0,0,100,0.8543823201147319,68.53,70.21530000000003,2.581782136032951,642.17853728502,261.27699999999993,1.9821
4674,4682,76002-91-0,OCC(O)COc1ccc(cc1)C(c3ccc(OCC2OC2)cc3)(C)C,Training,1,0,140,0.6742030578701383,71.45,98.83460000000005,1.6385721299032703,689.346305600797,358.4340000000002,2.522100000000001
4675,4683,76014-81-8,O=NN(C)CCCC(O)c1cnccc1,Training,1,1,82,0.5693358833751837,65.79,56.85580000000004,2.3054293060687807,291.9787919131967,209.24900000000002,1.5084
4676,4684,76-01-7,C(C(Cl)(Cl)Cl)(Cl)Cl,Training,0,0,44,0.5292554442591116,0.0,35.784000000000006,3.541196965079901,51.5907190016011,202.29500000000002,3.1603000000000003
4677,4685,76024-59-4,OC5c3ccc2ccc1ccccc1c2c3C4OC4C5(O),Training,1,1,104,0.4908991874831261,52.989999999999995,80.03460000000004,1.9546826977928322,886.1504003190425,278.307,2.840800000000002
4678,4686,76-03-9,O=C(O)C(Cl)(Cl)Cl,Training,0,1,42,0.5487853049557158,37.3,27.925800000000002,3.7911184170869663,83.42592196522058,163.387,1.4412
4679,4687,76-06-2,O=[N+]([O-])C(Cl)(Cl)Cl,Training,1,1,42,0.236106423574705,43.14,27.284399999999998,3.7911184170869663,85.42592196522058,164.37500000000003,1.5908
4680,4688,76113-31-0,O=[N+]([O-])c3cc4c1ccccc1sc4(c2ccccc23),Training,1,1,96,0.35845854572030267,43.14,83.49140000000003,2.3287180739681013,987.6983552650007,279.32,5.115900000000002
4681,4689,76-12-0,FC(C(F)(Cl)Cl)(Cl)Cl,Training,1,0,50,0.5747806664420663,0.0,31.090000000000003,4.020391543176799,67.01955000865388,203.83,3.1882
4682,4690,76-14-2,FC(F)(C(F)(F)Cl)Cl,Training,0,0,50,0.4197132452520627,0.0,21.6,4.020391543176799,67.01955000865388,170.92000000000002,2.6496
4683,4691,76150-91-9,n1cc(cc(c1Oc3ccc(Oc2ncc(cc2Cl)Cl)cc3)Cl)Cl,Training,0,1,122,0.4888321000837205,44.24,95.104,1.7297894558722613,799.9514197345779,402.06399999999996,6.674800000000001
4684,4692,76-15-3,FC(F)(F)C(F)(F)Cl,Training,0,0,50,0.3712282730307422,0.0,16.855,4.020391543176799,65.40990953421706,154.46500000000003,2.3803
4685,4693,76180-96-6,n1cccc3c1ccc2c3(nc(N)n2C),Training,1,1,74,0.5978088445050177,56.73,60.427400000000006,2.6009884638645255,654.0413933819901,198.22899999999996,1.7037
4686,4694,76215-00-4,O=NN(COC(=O)C)CCCl,Training,1,1,64,0.20580446038354627,58.970000000000006,39.85400000000001,3.5097668826114585,141.68921982841,180.59099999999998,0.7292000000000001
4687,4695,7627-38-5,n1cc(c(nc1Cl)Cl)CCl,Training,1,0,54,0.39271985817641186,25.78,41.60900000000001,3.0699827149988397,238.33471446962488,197.452,2.5222000000000007
4688,4696,764-42-1,N#CC=CC#N,Training,0,0,28,0.3979040779127617,47.58,20.366,3.3552584366267686,105.46396159818461,78.07400000000001,0.5897599999999998
4689,4697,76547-98-3,O=C(O)C(NC(C(=O)N1CCCC1(C(=O)O))CCCCN)CCc2ccccc2,Training,0,0,160,0.3844882105003129,132.96,108.38670000000005,2.0786943325234626,682.1539555768753,405.4950000000002,1.2352000000000023
4690,4698,765-87-7,O=C1C(=O)CCCC1,Training,1,0,44,0.4320757620323104,34.14,28.48199999999999,2.5168469087605536,110.49022499567306,112.12800000000001,0.6985999999999999
4691,4699,7661-55-4,n1cccc2c1cccc2C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.9131611636048604,374.03449039867854,143.18899999999996,2.5432200000000007
4692,4700,766-40-5,O=C1OC(O)C(=C1Cl)Cl,Training,1,1,50,0.5382396409815671,46.53,30.830800000000004,2.9203676896441446,186.25176926752528,168.963,0.5508
4693,4701,7681-76-7,O=C(OCc1ncc(n1C)[N+](=O)[O-])N,Training,1,1,76,0.5411513287875153,113.27999999999999,44.23480000000001,2.7930632523454495,371.908451003585,200.154,-0.07640000000000013
4694,4702,768-52-5,c1ccc(cc1)NC(C)C,Training,0,0,54,0.6566219386652469,12.03,45.200700000000026,2.5872871851548136,179.17957141667623,135.20999999999998,2.506900000000001
4695,4703,7696-62-0,O=Nc1ccc(OCCCC)cc1,Training,1,1,70,0.5136347657103706,38.66,52.30000000000003,2.4420703463595097,256.13218516584146,179.219,3.2634000000000016
4696,4704,7700-17-6,O=C(OC(c1ccccc1)C)C=C(OP(=O)(OC)OC)C,Training,0,0,116,0.3312343964616831,71.06,77.41550000000005,2.636640599406943,531.6550310610563,314.27400000000006,3.6121000000000025
4697,4705,7704-40-7,n1c3ccc(N)cc3(nc2cc(N)ccc12),Training,1,1,78,0.43881967405074745,77.82,65.86880000000001,2.4397721399992816,633.9788965680244,210.24,1.9473999999999998
4698,4706,77061-07-5,c2cc1cccc4c1c(c2)c3cccc(c34)CBr,Training,1,1,86,0.41338630040837754,0.0,81.00900000000003,2.242019632535894,766.4121453127873,295.179,5.382100000000003
4699,4707,77-06-5,O=C(O)C4C2C1(OC(=O)C2(C)(C(O)C=C1))C5CCC3(O)(C(=C)CC45(C3)),Training,0,0,134,0.483832595778226,104.06,85.17340000000002,1.7841261782741378,771.8760069846132,346.3790000000002,1.0270999999999992
4700,4708,77094-11-2,n1cccc3c1cc(c2c3(nc(N)n2C))C,Training,1,1,80,0.619806442081726,56.73,65.16440000000001,2.646249560160261,696.8679005773128,212.25599999999997,2.01212
4701,4709,77-09-8,O=C3OC(c1ccc(O)cc1)(c2ccc(O)cc2)c4ccccc34,Training,0,0,118,0.709067432457466,66.76,87.95310000000002,2.0302908457637505,865.6287032132534,318.32800000000003,3.560100000000002
4702,4710,77109-49-0,O=C(OC)C(NC(=O)C)CSCCBr,Training,1,1,82,0.4449982119123507,55.4,60.73970000000003,3.96938550289363,201.02541316335095,284.17499999999995,0.7922
4703,4711,77121-90-5,O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)CO)CC4(OC3OC(C)C(OC)C(N)C3)),Training,1,1,214,0.2660540781510531,195.07,136.54459999999995,1.6658506523159247,1393.355073178428,557.5520000000001,0.6553999999999996
4704,4712,77191-36-7,O=C(Nc1c(cccc1C)C)CN2C(=O)CCC2,Training,0,0,96,0.8846848475123534,49.410000000000004,70.35970000000003,2.008433178256518,462.432377529722,246.30999999999992,1.8643399999999999
4705,4713,771-97-1,Nc1cc2ccccc2(cc1(N)),Training,1,1,60,0.5760063964521945,52.04,52.77280000000001,2.8395199428108353,380.60813525322834,158.20399999999998,2.0042
4706,4714,77287-29-7,O=C(OC)C(C)Cl,Training,1,0,42,0.37973348248125377,26.3,27.33099999999999,3.3530759537985286,70.09004635215048,122.55099999999999,0.7867000000000001
4707,4715,77376-01-3,O=C(OCc1ccccc1[N+](=O)[O-])C,Training,0,0,74,0.41746665731671206,69.44,48.56640000000002,2.844190583560692,361.5845163250598,195.17399999999995,1.6579
4708,4716,773-76-2,Oc2c1ncccc1c(cc2Cl)Cl,Training,0,0,66,0.7295228001546941,33.120000000000005,53.42780000000002,2.966872933924146,470.3665095200525,214.051,3.2472000000000003
4709,4717,774-15-2,n2c1ccccc1c(NC(C)C)s2,Training,0,0,68,0.790411508673882,24.92,58.37870000000002,2.456587742295242,405.97187980589416,192.287,3.116600000000001
4710,4718,77-46-3,O=C(Nc1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)C)C,Training,0,0,120,0.899207282056114,92.34,86.94320000000005,2.266778226967321,759.8888867406351,332.38100000000003,2.4362000000000004
4711,4719,77-47-4,C=1(C(=C(C(C=1Cl)(Cl)Cl)Cl)Cl)Cl,Training,0,1,62,0.5675719606767754,0.0,51.90100000000001,3.266578967542274,234.14620796147236,272.773,4.5523
4712,4720,77500-04-0,n1cc(nc3c1ccc2c3(nc(N)n2C))C,Training,1,1,80,0.6125617576025736,69.62,62.95940000000001,2.5718613150712626,698.2240623065195,213.24399999999994,1.4071199999999997
4713,4721,7756-96-9,O=C(OCCCC)c1ccccc1(N),Training,0,0,76,0.4529213480251256,52.32,56.04490000000003,2.564465699481562,309.910770563408,193.246,2.2257000000000002
4714,4722,7763-77-1,O1CC1Cl,Training,1,1,24,0.30506071112281524,12.53,15.593000000000002,2.1710983178735734,25.219280948873624,78.49799999999999,0.5815
4715,4723,77-65-6,O=C(N)NC(=O)C(CC)(CC)Br,Training,0,1,70,0.7220176852684498,72.19,49.96610000000001,4.318367796433647,189.84539731095856,237.09699999999995,1.135
4716,4724,77-78-1,O=S(=O)(OC)OC,Training,1,1,44,0.501308312445765,52.60000000000001,22.937799999999992,3.8856046430784614,112.62522105691478,126.13299999999998,-0.476
4717,4725,77784-21-5,O=C2C(=O)N(c4cc1c(OC)c(OC)ccc1c3c5OCOc5(cc2c34))C,Training,1,1,136,0.5135348181733667,74.30000000000001,98.42150000000004,2.0645525576400257,1182.7525020666249,365.3410000000001,2.8980000000000015
4718,4726,77784-22-6,O(c5ccc4c(cc2c1c4(c3OCOc3(cc1CCN2C)))c5(OC))C,Training,1,0,128,0.6665071939123058,40.16,97.65500000000004,2.028645090463267,1027.7860721010852,337.37500000000006,3.731200000000003
4719,4727,7779-16-0,O=C(OC1CCCCC1)c2ccccc2(N),Training,0,0,86,0.6143186418088409,52.32,63.14290000000003,1.995397772280171,369.95027285921793,219.28400000000002,2.7583
4720,4728,77-79-2,O=S1(=O)(CC=CC1),Training,0,0,40,0.41850281066805456,34.14,27.79379999999999,2.875136890617279,161.8664756744443,118.15699999999998,-0.028999999999999915
4721,4729,7779-30-8,O=C(C=CC1C(=CCCC1(C)(C))C)CC,Training,0,0,84,0.5052741459050272,17.07,64.70000000000005,2.810012610250731,294.4605612693076,206.32899999999998,3.904200000000003
4722,4730,7779-65-9,O=C(OCCC(C)C)C=Cc1ccccc1,Training,0,1,86,0.5596702853881297,26.3,65.89000000000004,2.3153372245439567,339.01279102259105,218.29600000000002,3.289100000000002
4723,4731,7779-77-3,O=C(OCC(C)C)c1ccccc1(N),Training,0,0,76,0.590312419298587,52.32,55.97490000000003,2.654960494883623,320.8184995540784,193.24599999999998,2.0816
4724,4732,77-81-6,N#CP(=O)(OCC)N(C)C,Training,0,0,58,0.5859314569484154,53.330000000000005,38.532500000000006,4.290343871518226,184.57719722681782,162.129,1.25868
4725,4733,7782-50-5,ClCl,Training,0,0,14,0.40426287036445285,0.0,11.706,1.0,0.0,70.906,1.379
4726,4734,7786-61-0,Oc1ccc(C=C)cc1(OC),Training,0,0,58,0.6986374292994981,29.46,44.74980000000003,3.116164133858052,266.26528506874683,150.177,2.0437999999999996
4727,4735,779-02-2,c1ccc3c(c1)cc2ccccc2c3C,Training,1,1,72,0.4656830848993307,0.0,66.19100000000003,2.597968359562711,581.6567221133736,192.26099999999997,4.301420000000002
4728,4736,779-03-3,Nc2c3ccccc3(cc1ccccc12),Training,1,1,72,0.42835853156085796,26.02,65.86640000000003,2.5979683595627105,586.9571121386949,193.249,3.5752000000000015
4729,4737,77-90-7,O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C,Training,0,1,162,0.23369427777601343,105.20000000000003,101.33200000000008,5.405774618963105,476.4341545895363,402.4840000000002,3.0984000000000007
4730,4738,77-92-9,O=C(O)CC(O)(C(=O)O)CC(=O)O,Training,0,0,74,0.4274213512497734,132.13,37.0912,4.619312134964085,227.36732222044088,192.123,-1.2485
4731,4739,77-95-2,O=C(O)C1(O)(CC(O)C(O)C(O)C1),Training,0,0,76,0.3180309828296054,118.22000000000001,39.84000000000001,2.7866006884073427,203.02830685572664,192.167,-2.3214000000000006
4732,4740,77-99-6,OCC(CO)(CO)CC,Training,0,0,56,0.4790098719986524,60.69,33.981399999999994,3.824684203207495,51.19344939991072,134.17499999999998,-0.6403000000000005
4733,4741,77996-03-3,O=C5c1ccccc1N(c3c5(c(O)cc2OC(Cc23)C4(OC4)(C)))C,Training,1,0,122,0.551904748816196,63.99000000000001,90.83680000000004,1.8820340720752495,1078.3400342438351,323.34800000000007,2.4897
4734,4742,78111-17-8,O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(C=CC6OC2(OC3C(O)C(=C)C(OC3(CC2))C(O)CC(C)C5OC4(OCCCC4)CCC5(C))(CC6))C)C(O)CC7,Training,0,0,322,0.18173134109450337,182.82999999999998,207.61799999999923,0.9203707130134618,1506.0531602269402,805.0149999999996,5.213600000000005
4735,4743,78113-36-7,O=CC(NC(=O)C)C(OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NC(C(=O)O)CCCCNC(=O)CCCCCCCCCCCCCCCCC)C)C)C(O)C(O)CO,Training,0,0,358,0.03100043163113048,312.88,231.04009999999928,4.587410825844051,1338.6984248982153,887.1259999999993,1.5502000000000051
4736,4744,78-11-5,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],Training,0,1,120,0.30676486910754824,209.48,54.218600000000016,5.01638998398724,332.94219141264887,316.135,-1.1939999999999997
4737,4745,781-43-1,c1ccc3c(c1)c(c2ccccc2c3C)C,Training,1,1,78,0.4710734601666233,0.0,70.92800000000004,2.666147643354948,560.9984465766782,206.28799999999995,4.609840000000003
4738,4746,78281-06-8,O=CN(O)c1ccc(cc1)c2ccccc2,Training,1,1,80,0.4834982138665525,40.540000000000006,62.20750000000003,2.295921475776914,465.0510842985346,213.23600000000002,2.7056000000000004
4739,4747,78-34-2,O1CCOC(C1SP(OCC)(OCC)=S)SP(OCC)(OCC)=S,Training,1,0,144,0.38471499902293876,55.38000000000001,109.73600000000006,2.830431925329406,395.26402259531596,456.5500000000001,4.746800000000005
4740,4748,78-38-6,O=P(OCC)(OCC)CC,Training,0,0,62,0.5874834080230353,35.53,41.39950000000001,3.826474411631379,114.16133631063879,166.15699999999998,2.2724
4741,4749,78400-41-6,c1ccc4c(c1)c3cc2ccc(c6c2c(c3C5NC45)CC6)C,Training,1,1,106,0.5977199447468781,21.94,90.14670000000004,1.7959762597077338,982.8539662822283,283.374,4.612820000000003
4742,4750,78411-56-0,n2cc(nc3ccc1c(nc(N)n1C)c23)C,Training,1,1,80,0.6125617576025736,69.62,62.95940000000002,2.54298438005329,698.2240623065195,213.24399999999994,1.40712
4743,4751,78448-07-4,Oc5ccc4c(ccc3[nH]c2ccc1ccccc1c2c34)c5,Training,1,1,104,0.39552072355926865,36.019999999999996,92.48150000000004,2.133348168387926,1184.0779394579547,283.33000000000004,5.333100000000003
4744,4752,78448-08-5,Oc4ccc5ccc3[nH]c2ccc1ccccc1c2c3c5(c4),Training,1,1,104,0.39552072355926865,36.019999999999996,92.48150000000004,2.1565973973085186,1184.0779394579547,283.33000000000004,5.333100000000003
4745,4753,78448-09-6,Oc5cccc4c5(ccc3[nH]c2ccc1ccccc1c2c34),Training,1,1,104,0.3955207235592687,36.019999999999996,92.48150000000004,2.164266351984135,1184.0779394579547,283.3300000000001,5.333100000000003
4746,4754,78468-34-5,O=[N+]([O-])c1ccc(c(N)c1)CO,Training,1,0,64,0.3855019856702798,89.39,43.43160000000001,3.098180350052597,311.5198400095355,168.152,0.6693
4747,4755,78-51-3,O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC,Training,0,0,158,0.20670094534715372,72.45000000000002,102.64350000000009,4.044873528639152,281.11259441365513,398.47700000000026,4.594400000000005
4748,4756,78533-30-9,c1ccc4c(c1)ccc3cc2ccccc2c(c34)CBr,Training,1,1,96,0.2276517628139525,0.0,91.59100000000005,2.3260898839815836,937.9563134380707,321.217,6.041100000000003
4749,4757,78-59-1,O=C1C=C(C)CC(C)(C)C1,Training,0,0,56,0.5017552817864146,17.07,41.77900000000002,2.798154170206286,186.90494715593388,138.20999999999998,2.3218000000000005
4750,4758,78-63-7,O(OC(C)(C)CCC(OOC(C)(C)C)(C)C)C(C)(C)C,Training,0,0,122,0.4974864069356495,36.92,81.23800000000007,4.225990023755678,251.8324476256045,290.444,4.817200000000005
4751,4759,78658-61-4,O=NN(CCCC)CC(O)c1ccc(O)cc1,Training,0,0,94,0.5639268332199375,73.13000000000001,65.34260000000005,2.539948652448885,340.1089071943015,238.28700000000003,2.2091000000000003
4752,4760,786-66-3,O=C3c2ccc1c4ccccc4(ccc1c2CC3),Training,1,1,86,0.532686615120052,17.07,74.10550000000003,2.2017160297083054,799.1737532532246,232.28199999999995,4.121900000000002
4753,4761,78-67-1,N#CC(N=NC(C#N)(C)C)(C)C,Training,0,1,64,0.5855892882075561,72.3,44.24000000000002,4.502454436161649,233.7628977173992,164.212,2.04296
4754,4762,78-78-4,CCC(C)C,Training,0,0,32,0.44444083512699417,0.0,25.12899999999999,2.5395388613593908,14.0,72.151,2.0524
4755,4763,78-79-5,C=CC(=C)C,Training,0,0,28,0.41051468223900506,0.0,25.01099999999999,3.204805417886435,51.058650025961626,68.119,1.7485
4756,4764,78-81-9,NCC(C)C,Training,0,0,32,0.4830069343358933,26.02,23.89239999999999,2.5395388613593908,17.609640474436812,73.139,0.6011000000000002
4757,4765,78-83-1,OCC(C)C,Training,0,0,32,0.4834802442445536,20.23,21.923799999999993,2.5395388613593908,17.609640474436812,74.123,0.6347
4758,4766,78-85-3,O=CC(=C)C,Training,1,1,28,0.32859625570390477,17.07,20.877999999999993,3.204805417886435,54.668290500398435,70.091,0.7614
4759,4767,78859-43-5,n1nc(NN=C(C=C(C)C)C)c2ccccc2(c1),Training,1,1,92,0.6605656276883497,50.17,75.70070000000003,2.3007196769340164,604.7250305053151,240.31,3.3838000000000026
4760,4768,78865-83-5,c1c[n+](cn1CSCCCCCCCCCC)C,Training,1,1,104,0.43297998850019886,8.809999999999999,80.67600000000006,1.8130643587450743,296.4386376402839,269.4779999999999,4.144000000000004
4761,4769,78-88-6,C=C(CCl)Cl,Training,1,1,30,0.45351601747693665,0.0,25.712999999999994,2.8473789230876716,40.1577218810798,110.971,1.9777
4762,4770,78-89-7,OCC(C)Cl,Training,1,1,32,0.4722158378634069,20.23,22.400799999999993,2.5395388613593908,20.854752972273346,94.54100000000001,0.6060000000000001
4763,4771,789-07-1,O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34,Training,1,1,90,0.282303256286246,43.14,76.80040000000004,2.315041339038316,879.5168646967959,247.253,4.492200000000002
4764,4772,78914-74-6,O=C(OCc2ccccc2(N=Nc1ccc(cc1)N(C)C))C,Training,1,1,114,0.6126763971186914,54.26,86.85700000000006,2.135197247354584,663.8591973394051,297.35800000000006,4.231100000000004
4765,4773,78914-75-7,O=C(OCc2ccc(N=Nc1ccc(cc1)N(C)C)cc2)C,Training,1,1,114,0.6126763971186914,54.26,86.85700000000006,1.9866991635553808,646.609197339405,297.358,4.231100000000004
4766,4774,78-93-3,O=C(C)CC,Training,0,0,30,0.4510508050249619,17.07,20.971999999999994,2.8473789230876716,38.912609383243264,72.107,0.9854
4767,4775,78-94-4,O=C(C=C)C,Training,1,1,28,0.4161409450120134,17.07,20.877999999999993,3.2048054178864356,54.668290500398435,70.09100000000001,0.7614
4768,4776,789-47-9,Nc4ccc1c(ccc2c3ccccc3(ccc12))c4,Training,1,1,90,0.3504997928994649,26.02,83.37240000000003,2.2553383038441863,922.3919838784873,243.30900000000003,4.728400000000002
4769,4777,78-95-5,O=C(C)CCl,Training,0,1,30,0.43777913266239754,17.07,21.400999999999993,2.8473789230876716,42.1577218810798,92.525,0.8142
4770,4778,78967-07-4,O=C(O)Cc3onc(c1ccc(OC)cc1)c3(c2ccc(OC)cc2),Training,0,1,128,0.7380134904098221,81.79,91.81880000000004,2.105172847451136,865.8350396008653,339.3470000000001,3.6529000000000025
4771,4779,78-97-7,N#CC(O)C,Training,0,0,28,0.4048148044160777,44.019999999999996,17.293799999999997,2.939447246323328,52.40362799390803,71.07900000000001,-0.10922000000000004
4772,4780,78-98-8,O=CC(=O)C,Training,1,1,28,0.3166057628389017,34.14,16.745,3.204805417886435,55.91340299823497,72.063,-0.22570000000000012
4773,4781,78996-87-9,Oc4cccc1c4(cc(c2cc3ccccc3(cc12))C),Training,1,1,96,0.34097281703972593,20.23,85.36180000000003,2.3029126038991707,967.2867569201644,258.32,5.160220000000003
4774,4782,790-60-3,O1c2c1c4cc5ccccc5(cc4(c3ccccc23)),Training,1,1,88,0.20506206365868287,12.53,79.03400000000003,2.1051761114163288,982.8068648471811,242.277,5.251900000000003
4775,4783,79-06-1,O=C(N)C=C,Training,0,0,28,0.4219958386868299,43.09,19.391399999999997,3.204805417886435,57.91340299823497,71.07900000000001,-0.34230000000000005
4776,4784,79-08-3,O=C(O)CBr,Training,1,1,30,0.5356083725531837,37.3,21.429799999999997,2.8473789230876716,42.91260938324327,138.948,0.46590000000000004
4777,4785,79-09-4,O=C(O)CC,Training,0,0,30,0.4908446664452931,37.3,17.9268,2.8473789230876716,40.1577218810798,74.07900000000001,0.48100000000000004
4778,4786,79-10-7,O=C(O)C=C,Training,0,0,28,0.4508580596042506,37.3,17.8328,3.204805417886435,55.91340299823497,72.06300000000002,0.25700000000000006
4779,4787,79-11-8,O=C(O)CCl,Training,0,1,30,0.47506028015545126,37.3,18.3558,2.8473789230876716,42.91260938324327,94.49700000000001,0.3098
4780,4788,79-20-9,O=C(OC)C,Training,0,0,30,0.38296659073251405,26.3,17.689999999999998,2.8473789230876716,40.1577218810798,74.079,0.17930000000000001
4781,4789,79-21-0,O=C(OO)C,Training,0,0,30,0.32660825869027316,46.53,14.394800000000002,2.8473789230876716,40.1577218810798,76.051,0.02250000000000002
4782,4790,79243-67-7,O=C1CC(C)C4(C)(C(C1)CCC3C4(CCC2(C)(C3(CCC2(O)(CCC))))),Training,0,0,142,0.7290504382491134,37.3,101.13880000000007,1.6491174511151645,556.2960444783475,346.5550000000002,5.375400000000006
4783,4791,79-29-8,CC(C)C(C)C,Training,0,0,38,0.4590282783168001,0.0,29.675999999999984,2.9934972434784735,21.019550008653873,86.178,2.2984
4784,4792,79305-82-1,Nc1ccc(cc1)C=Cc2cccc(N)c2,Training,1,1,80,0.5909919693682338,52.04,70.63680000000001,2.177634284106821,498.3987204825034,210.28,3.0214000000000008
4785,4793,79-36-7,O=C(C(Cl)Cl)Cl,Training,1,1,36,0.40625384747268245,17.07,26.353999999999996,3.2575861612334887,59.813537528125096,147.388,1.5555
4786,4794,79-41-4,O=C(O)C(=C)C,Training,0,0,34,0.4754507760803203,37.3,22.449799999999993,3.567703455043203,71.5488750216347,86.09,0.6471
4787,4795,79-43-6,O=C(O)C(Cl)Cl,Training,1,0,36,0.5330448202910454,37.3,23.1298,3.2575861612334887,60.568425030288566,128.942,0.8747
4788,4796,79-44-7,O=C(N(C)C)Cl,Training,1,0,36,0.33286984649716095,20.310000000000002,24.935999999999993,3.2575861612334887,61.813537528125096,107.53999999999999,0.9068
4789,4797,79455-30-4,O=C(NCC(NC(=O)c1cnccc1)C)c2cnccc2,Training,0,1,108,0.8584446110518918,83.98,77.73540000000003,1.8123485966934216,601.5853868125732,284.319,1.0248999999999997
4790,4798,79-46-9,O=[N+]([O-])C(C)C,Training,1,0,36,0.34977528926550533,43.14,22.130399999999995,3.2575861612334887,59.813537528125096,89.09400000000001,0.6715
4791,4799,79526-11-7,O(c1ccccc1)C2OC2,Training,1,0,52,0.5733635760825795,21.759999999999998,36.81,2.0335562235346227,203.75739299455705,136.14999999999998,1.4217
4792,4800,79560-36-4,O=C1c3ccccc3(C(=O)c2c(O)c(c(O)cc12)COC),Training,1,1,106,0.7518096808251579,83.83000000000001,73.79160000000002,2.3063438605912454,776.4770705182434,284.267,2.0195999999999996
4793,4801,79642-25-4,n1ccc3c(c1)c2ccccc2n3(N),Training,1,1,68,0.5408233036670387,43.84,57.38940000000001,2.6885238843864836,556.7817173319993,183.21399999999997,1.9032999999999993
4794,4802,79660-72-3,O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCN(C)CC3)CCF,Training,1,1,140,0.8887969358156732,65.78,90.76830000000005,2.2737659413800606,921.0797704773662,369.3430000000002,1.6992
4795,4803,79748-81-5,O=C(OC)C(C=C(C=C(C=CC=C(C(=O)C12(OC2(C(O)(NC1(=O))CCO)))C)C)C)=CC,Training,1,1,168,0.1656687352301652,125.46000000000002,113.59030000000004,2.0840505534658424,924.2094797526602,431.4850000000002,1.4082999999999999
4796,4804,79-81-2,O=C(OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)CCCCCCCCCCCCCCC,Training,0,0,216,0.08987434515285701,26.3,167.3969999999996,2.1332764579733023,803.198891868979,524.8740000000006,11.542499999999986
4797,4805,79-92-5,C=C2C1CCC(C1)C2(C)C,Training,0,0,56,0.44898299940434644,0.0,43.75200000000002,2.3367677527130697,176.47733175670794,136.238,2.9987000000000013
4798,4806,79-94-7,Oc1c(cc(cc1Br)C(c2cc(c(O)c(c2)Br)Br)(C)C)Br,Training,0,0,112,0.4555388138993922,40.46,99.14160000000001,2.6149070293812433,605.3051847914574,543.875,6.473700000000003
4799,4807,8003-22-3,O=C1c4ccccc4(C(=O)C1c2nc3ccccc3(cc2)),Training,1,0,100,0.6383289551201906,47.03,79.58700000000002,1.8649637073068857,863.3687317678385,273.291,3.3976000000000015
4800,4808,8004-87-3,c1cc(ccc1NC)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,Training,1,0,138,0.8148989694780726,18.28,118.17510000000009,2.1208489542109104,902.5965086283134,358.50900000000007,4.435300000000003
4801,4809,80-05-7,Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C,Training,0,0,88,0.8263814942234684,40.46,68.34160000000004,2.412580781491558,447.94995845416787,228.291,3.423700000000002
4802,4810,80-07-9,O=S(=O)(c1ccc(cc1)Cl)c2ccc(cc2)Cl,Training,0,0,88,0.8409214229412976,34.14,68.35580000000003,2.496128967193728,565.0601341830188,287.16700000000003,3.826200000000002
4803,4811,80-08-0,O=S(=O)(c1ccc(N)cc1)c2ccc(N)cc2,Training,0,1,88,0.7916266736810946,86.17999999999999,67.16060000000002,2.496128967193728,565.0601341830188,248.307,1.6838000000000002
4804,4812,80-09-1,O=S(=O)(c1ccc(O)cc1)c2ccc(O)cc2,Training,0,0,88,0.8536245567923201,74.60000000000001,61.665400000000034,2.496128967193728,561.0601341830188,250.275,1.9305999999999996
4805,4813,80115-73-7,O=C(N(O)c1ccc(cc1)c2ccccc2)CC,Training,1,1,92,0.6597647156497598,40.540000000000006,71.44150000000003,2.230935489231471,519.9496820510872,241.29,3.485800000000002
4806,4814,80-15-9,OOC(c1ccccc1)(C)C,Training,1,0,60,0.5205450539188508,29.46,43.181800000000024,2.9284445313943714,216.26415929370793,152.19299999999996,2.4113000000000007
4807,4815,80214-83-1,O=C3OC(CC)C(O)(C)C(O)C(C(=NOCOCCOC)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C,Training,0,0,340,0.07781066233799223,216.88999999999996,212.46599999999913,2.2197529565589083,1303.8127067323928,837.0580000000002,2.209600000000009
4808,4816,8022-00-2,O(C)P(OC)(OCCSCC)=S,Training,0,0,74,0.49387776419243146,27.69,57.25400000000004,3.5223947479401634,145.72862410467502,230.29099999999997,2.2734000000000005
4809,4817,80266-02-0,[N-]=[N+]=Nc4ccc3c(nc1ccccc1c3(Nc2ccc(cc2(OC))NS(=O)(=O)C))c4,Training,1,1,156,0.18026392584454123,129.08,122.79820000000002,1.8751362046750892,1463.244436003904,434.48100000000017,5.4535000000000045
4810,4818,80-30-8,O=S(=O)(NC1CCCCC1)c2ccc(cc2)C,Training,0,0,94,0.8997002299592647,46.17,68.37350000000004,2.0975971355981873,458.6977590179907,253.36699999999996,2.606020000000001
4811,4819,80324-43-2,N(=Nc1cccc(N)c1(N))c2ccc(N)cc2,Training,1,1,86,0.5424348536936476,102.77999999999999,70.2972,2.2582230218478223,545.3224883150316,227.271,2.8486000000000002
4812,4820,80-39-7,O=S(=O)(NCC)c1ccc(cc1)C,Training,0,0,72,0.7970433950409652,46.17,52.04150000000003,3.0189069715458596,367.10610458118606,199.275,1.2932199999999998
4813,4821,80-40-0,O=S(=O)(OCC)c1ccc(cc1)C,Training,1,1,72,0.6976471791587532,43.370000000000005,49.99080000000003,3.0189069715458596,364.3512170790226,200.25900000000001,1.72022
4814,4822,80-43-3,O(OC(c1ccccc1)(C)C)C(c2ccccc2)(C)C,Training,0,0,106,0.5733776254606967,18.46,81.10600000000005,2.0802139747862745,478.35938487514255,270.37199999999996,4.805200000000005
4815,4823,80440-44-4,O=C2c5cccc4cccc(c3ccc1ccccc1c23)c45,Training,0,0,102,0.38060960390257786,17.07,90.32250000000005,2.044254806836147,1084.2088411303923,280.3260000000001,5.204400000000003
4816,4824,80-46-6,Oc1ccc(cc1)C(C)(C)CC,Training,0,0,66,0.7117958038893742,20.23,51.423800000000035,2.9642864574405583,246.21155198252444,164.24799999999996,3.0798000000000014
4817,4825,80-47-7,OOC(C)(C)C1CCC(C)CC1,Training,1,0,72,0.5120657025796795,29.46,48.914800000000035,2.435880012115873,134.77400566229178,172.26799999999997,3.0809000000000015
4818,4826,80556-89-4,O=NN(CC(=O)O)CCO,Training,1,1,58,0.38705749519358257,90.2,32.08959999999999,3.592884119114175,126.42599881712918,148.118,-0.9533
4819,4827,80-56-8,C1=C(C)C2CC(C1)C2(C)(C),Training,0,0,56,0.44898299940434644,0.0,43.75200000000002,2.296626579720339,186.21499122004107,136.238,2.9987000000000013
4820,4828,8062-14-4,O=S(=O)(N)c3ccc(N=Nc2cc(N=Nc1ccc(cc1)S(=O)(=O)N)c(N)cc2(N))cc3,Training,1,1,166,0.3099538638971925,221.8,119.2492,1.8395401433762266,1310.3014800209107,474.52800000000025,2.9766000000000004
4821,4829,80-62-6,O=C(OC)C(=C)C,Training,0,0,40,0.35850815039012257,26.3,26.829999999999988,3.577919926272439,94.25327665163483,100.11699999999999,0.7355
4822,4830,80-63-7,O=C(OC)C(=C)Cl,Training,1,1,40,0.3799164772238561,26.3,27.00899999999999,3.577919926272439,97.86291712607165,120.535,0.9119
4823,4831,80-70-6,N=C(N(C)C)N(C)C,Training,0,0,48,0.3568144897472585,30.330000000000005,35.100699999999996,3.65123357893369,75.67457204070746,115.17999999999999,0.0443699999999998
4824,4832,80-71-7,O=C1C(O)=C(C)CC1,Training,0,1,44,0.5105500844865745,37.3,29.56979999999999,2.8648876586152845,155.9114705065293,112.128,1.1813
4825,4833,80-78-4,OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6,Training,0,0,162,0.5335471062647691,23.47,118.42680000000009,1.3269326590844708,715.3263577733084,397.6470000000002,5.6550000000000065
4826,4834,80-82-0,O=[N+]([O-])c1ccccc1S(=O)(=O)O,Training,0,0,70,0.4359959731213461,97.51,42.911000000000016,3.4619307556830026,438.0927627293939,203.17499999999995,0.8414999999999999
4827,4835,80830-42-8,O=C(O)C2N(C(=O)CCS)C(c1ccccc1(O))SC2,Training,0,0,108,0.7381312554171041,77.84,80.04560000000004,2.343480465175831,522.8475494109863,313.4000000000001,1.7392999999999998
4828,4836,80909-78-0,O1CC1(c2ccc(cc2)Br)C,Training,0,1,58,0.6530748296630113,12.53,47.446000000000026,2.3317889985327622,261.39615155843137,213.07399999999993,2.6945000000000006
4829,4837,809-73-4,O=C2C(=CC(=CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C=C2C(C)(C)C)C(C)(C)C,Training,0,0,174,0.4202104164625441,34.14,136.332,2.6748664920961933,846.6635091412685,434.6640000000002,7.8946000000000085
4830,4838,80984-66-3,c1cc4c3c(c1)C6NC6(c2cccc(c23)C5NC45),Training,1,1,86,0.6858425622371918,43.88,69.11340000000003,1.8604577366717403,617.8719739408582,232.286,2.7516000000000007
4831,4839,80984-67-4,c1ccc3c(c1)c2cc6c(cc2C4NC34)c5ccccc5C7NC67,Training,1,1,114,0.6038237842728201,43.88,94.54940000000003,1.552867106000555,966.3356068503196,308.384,4.418600000000003
4832,4840,81-07-2,O=C1NS(=O)(=O)c2ccccc12,Training,0,0,62,0.62091720771658,63.24,41.094000000000015,2.8283976971285636,449.4742221869951,183.18800000000002,0.11869999999999997
4833,4841,81-11-8,O=S(=O)(O)c2cc(N)ccc2(C=Cc1ccc(N)cc1S(=O)(=O)O),Training,0,0,128,0.3576146794946529,160.77999999999997,90.26600000000003,2.586773510100684,943.725349530695,370.4080000000001,1.5148000000000001
4834,4842,81-13-0,O=C(NCCCO)C(O)C(C)(C)CO,Training,0,1,84,0.412780402657381,89.79,51.58610000000004,3.988878924622364,181.65076769132014,205.254,-1.1356000000000002
4835,4843,81-14-1,O=C(c1c(c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C,Training,0,0,114,0.4807898082802458,103.35,77.92930000000003,4.1661356749355996,615.3038176152639,294.307,3.6199400000000033
4836,4844,81-15-2,O=[N+]([O-])c1c(c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,Training,0,0,114,0.6208885983122051,129.42000000000002,74.57920000000001,4.1661356749356,618.9322144833629,297.26700000000005,3.325540000000003
4837,4845,81-16-3,O=S(=O)(O)c2c(N)ccc1ccccc12,Training,1,0,78,0.5688803218109532,80.39,58.17500000000002,2.9910434101807177,619.6001475530924,223.25300000000001,1.6687
4838,4846,811-97-2,FCC(F)(F)F,Training,0,0,38,0.40653794072819166,0.0,12.030000000000003,3.168489872670569,35.30296890880646,102.03000000000002,1.5182000000000002
4839,4847,812-00-0,O=P(O)(O)OC,Training,0,0,38,0.45777198227928484,66.76,19.053099999999993,3.4788087181133602,71.61727061434749,112.02099999999999,-0.27449999999999997
4840,4848,81-20-9,O=[N+]([O-])c1c(cccc1C)C,Training,0,1,58,0.4558415924169074,43.14,42.57040000000002,3.318913173486669,273.89357423078934,151.16499999999996,2.21164
4841,4849,81316-80-5,O=[N+]([O-])c3ccc2c4cc5ccccc5(cc4(c1cccc3(c12))),Training,1,1,108,0.3005930888318143,43.14,92.53840000000002,1.9645868965349091,1096.3672174770745,297.31300000000005,5.548600000000002
4842,4850,81340-58-1,O=[N+]([O-])c5ccc2c1ccccc1c4cccc3ccc5(c2c34),Training,1,1,108,0.17366715134946126,43.14,94.30640000000004,2.233584194975542,1240.4324987418463,297.31300000000005,5.645400000000003
4843,4851,813-78-5,O=P(O)(OC)OC,Training,0,1,44,0.5431172517623009,55.760000000000005,23.843299999999992,3.605378627989909,81.69058447171099,126.04799999999999,0.37959999999999994
4844,4852,81407-76-3,O=C1C=C(C=CC)C(=O)C3(O)(OC(C)(C)C2CC123),Training,1,1,96,0.7555980319208266,63.60000000000001,63.564800000000034,2.152880862586641,527.9120811863864,248.27799999999996,1.1443999999999999
4845,4853,81424-67-1,O=C(ON(C(=O)NC)C(=O)C)NC,Training,1,1,74,0.5000707895810634,87.74000000000001,42.51640000000002,4.351205679620967,227.9192538639593,189.171,-0.5547000000000002
4846,4854,814-78-8,O=C(C(=C)C)C,Training,0,1,34,0.43543001604271575,17.07,25.49499999999999,3.567703455043203,69.93923454719788,84.118,1.1515
4847,4855,81-48-1,O=C1c4ccccc4(C(=O)c2c(ccc(O)c12)Nc3ccc(cc3)C),Training,0,1,122,0.5404324754978631,66.4,95.87550000000002,1.8805845311359684,1019.8111975374047,329.355,4.219620000000002
4848,4856,81-49-2,O=C1c3ccccc3(C(=O)c2c1c(N)c(cc2Br)Br),Training,1,1,94,0.6062275493326759,60.16,79.5614,2.4251758065888405,753.3514509888895,381.0229999999999,3.5692000000000013
4849,4857,81542-82-7,Oc1ccc(OCC(O)CNC(C)(C)C)c(c1)C2CCCC2,Training,0,0,124,0.7552003432461755,61.72,88.57330000000006,1.9414538637984127,475.71087949013526,307.43400000000014,3.1776000000000018
4850,4858,81-54-9,O=C1c3ccccc3(C(=O)c2c(O)c(O)cc(O)c12),Training,1,1,94,0.419013529976834,94.83000000000001,64.74340000000002,2.4251758065888405,745.7418105144527,256.21299999999997,1.5788000000000004
4851,4859,81-55-0,O=C1c3c(O)ccc(c3(C(=O)c2c(ccc(O)c12)[N+](=O)[O-]))[N+](=O)[O-],Training,1,1,120,0.529547512415044,160.88000000000002,76.3874,2.4784400340055566,903.7251146892182,330.208,1.6896000000000004
4852,4860,81593-11-5,O=S(=O)(N2C3c4ccccc4(c1ccccc1C23))C,Training,1,1,96,0.7478204185108677,37.15,74.04280000000003,2.0104581198020144,730.737513122321,271.341,2.7246000000000006
4853,4861,81593-13-7,O=P(OCC)(OCC)N2C3c4ccccc4(c1ccccc1C23),Training,1,1,120,0.5747660359818129,38.54,90.05750000000005,1.8391451816782003,729.841095082003,329.33600000000007,4.946100000000004
4854,4862,81593-15-9,c1ccc3c(c1)c2ccccc2C4N(C34)Cl,Training,1,1,78,0.4870701584107767,3.01,65.05200000000002,2.0677811738324574,526.952954145295,227.694,3.918800000000002
4855,4863,81-61-8,O=C1c3ccc(O)c(O)c3(C(=O)c2c(O)ccc(O)c12),Training,1,1,100,0.3618010266707362,115.06,66.40820000000001,2.430752510835327,786.7365172769805,272.212,1.2843999999999998
4856,4864,816-57-9,O=NN(C(=O)N)CCC,Training,1,1,52,0.4458130396635203,75.76,32.3754,3.67532946882013,114.38037532843023,131.13500000000002,0.4585000000000002
4857,4865,81760-45-4,O=C(OCC3(O)(CC24(CCC1c5ccoc5(C=CC1(C)C4(CCC3(C2))))))CCCCCCCCCCCCCCC,Training,0,0,224,0.1637338630424066,59.67,161.92579999999964,0.9951423228786687,994.6758501362007,552.8400000000006,9.752099999999997
4858,4866,81789-85-7,OC(COc2cccc1c2(C=CC1))CNC(C)C,Training,0,0,98,0.8075449057794266,41.49,73.82050000000004,1.869688120837454,426.50182000908245,247.33799999999997,1.9936
4859,4867,817-99-2,[N-]=[N+]=CC(=O)NCC(=O)N,Training,1,1,54,0.2668652307359673,108.58999999999999,31.887500000000003,3.595897016064833,193.4342721689147,142.11799999999997,-2.1114999999999995
4860,4868,81840-15-5,O=C2Nc1ccc(cc1CC2)N4CCN(C(=O)c3ccc(OC)c(OC)c3)CC4,Training,0,0,152,0.8615923399478468,71.11000000000001,111.05520000000004,1.4169707207547786,935.649774373323,395.4590000000002,2.5509000000000004
4861,4869,81851-68-5,OC4c2ccc1c5ccccc5(cc(c1c2C3OC3C4(O))C),Training,1,1,110,0.4941691551560917,52.989999999999995,84.77160000000003,1.9389946711315902,930.7555430877238,292.334,3.1492200000000015
4862,4870,818-61-1,O=C(OCCO)C=C,Training,0,0,46,0.4067615269019466,46.53,28.24179999999999,3.1114301208164354,87.67457204070747,116.11599999999999,-0.2921
4863,4871,81-88-9,O=C(O)c1ccccc1c3c4ccc(cc4([o+]c2cc(ccc23)N(CC)CC))N(CC)CC,Training,1,0,170,0.2364461045644184,55.08,137.64429999999996,2.0863089706821594,1237.5317406230079,443.5670000000003,6.924700000000006
4864,4872,81924-79-0,O=C(Nc2cc(c(OC)cc2(N=Nc1ccc(cc1)[N+](=O)[O-]))N(CC)CC)C,Training,1,1,148,0.39773690578908866,109.42999999999999,108.13110000000005,2.4521569193074146,876.6378779735248,385.4240000000002,4.823400000000005
4865,4873,81943-37-5,O=NN(c1ccccc1)COC(=O)C,Training,1,1,74,0.3165353285774501,58.970000000000006,51.34900000000003,2.631007124436809,313.0929223461078,194.18999999999994,1.695
4866,4874,82017-48-9,O=C(O)C1NC(=O)C(C)(C)SSC1,Training,0,0,74,0.6389434056537789,66.4,53.69450000000002,2.720514311668257,241.89215386800367,221.30299999999997,0.7294
4867,4875,82-05-3,O=C2c1ccccc1c4cccc3cccc2c34,Training,1,0,84,0.44509506734612314,17.07,72.81650000000002,2.280715240101624,794.3191953307492,230.266,4.051200000000002
4868,4876,820-75-7,[N-]=[N+]=CC(=O)NCC(=O)NN,Training,1,1,60,0.10384883136168442,120.61999999999999,35.023199999999996,3.6200192527392256,206.52795730919604,157.13299999999998,-2.6068999999999996
4869,4877,82085-94-7,O=C(O)CCc1ccc(cc1)C(=O)C2CCC(CN)CC2,Training,0,0,114,0.7889033534799729,80.39,81.23170000000005,1.920756106348273,487.26161392400803,289.37500000000006,2.651600000000001
4870,4878,821-95-4,C=CCCCCCCCCC,Training,0,0,66,0.36073349676483174,0.0,52.80700000000004,2.7376715685719475,74.10749561002055,154.297,4.313100000000003
4871,4879,822-36-6,n1c[nH]cc1C,Training,0,0,32,0.49044689078380066,28.68,23.324699999999993,3.049648321313926,109.10850553448522,82.10600000000001,0.71812
4872,4880,82-28-0,O=C1c3ccccc3(C(=O)c2c(N)c(ccc12)C),Training,1,1,88,0.6103905941174068,60.16,68.89840000000001,2.376755012054768,701.6349439433923,237.25799999999995,2.352620000000001
4873,4881,82298-37-1,O=C(O)C6OC(Oc5cccc1c5(cc2ccc3cccc4ccc1c2c34))C(O)C(O)C6(O),Training,0,0,166,0.2496944524444294,116.45000000000002,122.59720000000004,1.5108687653884043,1512.1202045568725,444.43900000000014,3.0082000000000018
4874,4882,82-33-7,O=C1c3cccc(c3(C(=O)c2c(N)ccc(N)c12))[N+](=O)[O-],Training,1,1,104,0.39551220084207855,129.32,75.2282,2.4188533572995423,842.3530313482822,283.243,1.5346
4875,4883,823-40-5,Nc1cccc(N)c1C,Training,1,1,48,0.5071584204162337,52.04,40.00380000000001,3.2478347337367026,197.9061775999341,122.171,1.1594200000000001
4876,4884,823-86-9,ONc1ccc(cc1)Cl,Training,0,1,48,0.5907443468878203,32.26,36.86120000000002,2.8815558776461367,184.7542779872738,143.57299999999998,2.1411
4877,4885,82389-34-2,O=C(c1ccccc1)C4OC4(c2ccc(cc2)c3ccccc3),Training,0,0,112,0.517131056193553,29.6,90.26450000000003,1.4933367824127857,807.4800107853699,300.35699999999997,4.676400000000004
4878,4886,82389-37-5,O=C(c1ccc(cc1)c2ccccc2)C4OC4(c3ccccc3),Training,0,0,112,0.517131056193553,29.6,90.26450000000003,1.500137202941693,807.4800107853698,300.357,4.676400000000004
4879,4887,82389-38-6,O=C(Nc1ccc(cc1)C(=O)C3OC3(c2ccccc2))C,Training,1,1,106,0.6920639753203398,58.7,79.13220000000004,1.6809748684134487,664.1943929864825,281.311,2.9678000000000013
4880,4888,82-39-3,O=C1c3ccccc3(C(=O)c2c(OC)cccc12),Training,1,1,88,0.6537294443078558,43.370000000000005,66.30100000000003,2.3388778647071136,671.188973620311,238.24199999999996,2.4706
4881,4889,82414-02-6,O=Nc1cc(ccc1C)[N+](=O)[O-],Training,1,0,62,0.3840324131563308,72.57,43.28840000000001,3.220764099640558,335.42341520043396,166.13599999999997,2.30112
4882,4890,82-45-1,O=C1c3ccccc3(C(=O)c2c(N)cccc12),Training,1,1,82,0.5931316338727306,60.16,64.16140000000001,2.3740939300606247,659.0218277807028,223.23099999999997,2.0442
4883,4891,824-69-1,Oc1cc(c(O)cc1Cl)Cl,Training,0,0,54,0.5999129152866219,40.46,39.79160000000001,3.2824629074535228,209.9198833722299,179.00199999999998,2.4045999999999994
4884,4892,82486-82-6,O=[N+]([O-])OCCN([N+](=O)[O-])CCCC,Training,1,1,82,0.423863505321737,98.75,46.42180000000003,3.7303296496577047,197.9059976845872,207.18599999999998,0.48849999999999993
4885,4893,824-94-2,O(c1ccc(cc1)CCl)C,Training,0,1,54,0.5980455029351426,9.23,42.55100000000002,2.7972512629697874,169.91749419417292,156.612,2.434
4886,4894,82-50-8,O=C1c3cccc(c3(C(=O)c2cccc(c12)[N+](=O)[O-]))S(=O)(=O)O,Training,1,1,116,0.4278603215762689,131.64999999999998,76.21800000000002,2.4092637433298982,1007.7810056714928,333.27700000000004,1.6169
4887,4895,82617-23-0,O=C(OC1OC1)N,Training,1,1,40,0.45211498979427284,64.85,20.4084,2.0834885586684715,88.18080946738405,103.07700000000001,-0.562
4888,4896,82-62-2,O=[N+]([O-])c1c(O)c(cc(c1Cl)Cl)Cl,Training,0,1,70,0.4668738715865058,63.370000000000005,49.79120000000001,3.5551420285916255,353.627493015742,242.445,3.2605999999999993
4889,4897,82-68-8,O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,1,76,0.3211574810089494,43.14,58.14640000000001,3.682463305848331,390.1682702160744,295.336,4.861799999999999
4890,4898,82-71-3,O=[N+]([O-])c1cc(c(O)c(c1(O))[N+](=O)[O-])[N+](=O)[O-],Training,0,1,90,0.5813310714041707,169.88,49.73479999999999,3.756255091963571,500.30232072844126,245.10299999999998,0.8224000000000002
4891,4899,82789-18-2,O=C(O)C4NC(c1ccccc1)c3[nH]c2ccccc2c3C4,Training,0,0,110,0.6802337777304761,65.12,84.84720000000004,1.9120639419375767,838.6742582395441,292.3380000000001,2.856200000000001
4892,4900,82856-97-1,O=[N+]([O-])c1cc(N)c(cc1(N))C(C)C,Training,1,0,76,0.42754273424040024,95.17999999999999,56.01020000000001,3.3091111102439332,374.56497058438725,195.22199999999998,1.8826
4893,4901,82-86-0,O=C1C(=O)c3cccc2cccc1c23,Training,1,0,66,0.5852028460377094,34.14,52.60900000000002,2.6175547832361596,533.1414651067442,182.178,2.2188
4894,4902,830-07-9,O=[N+]([O-])C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,68,0.5220624223652901,99.42,41.39080000000001,2.804194668300063,366.8564454583393,184.107,1.4351999999999998
4895,4903,83053-57-0,O=C3c2cc(OCC)c1c4ccccc4(ccc1c2CC3),Training,0,0,104,0.6431474410246798,26.3,85.27450000000005,2.189576268307075,877.498427589576,276.3350000000001,4.520600000000003
4896,4904,83053-58-1,O=C3c2cc(OCCC)c1c4ccccc4(ccc1c2CC3),Training,0,0,110,0.6405293700500452,26.3,89.89150000000005,2.110147109143392,892.9823242681482,290.36200000000014,4.910700000000004
4897,4905,83053-60-5,O=C3c2cc(OCCCC)c1c4ccccc4(ccc1c2CC3),Training,0,0,116,0.48265678662698147,26.3,94.50850000000005,2.0179687848506633,908.4978739607216,304.3890000000001,5.300800000000004
4898,4906,830-96-6,O=C(O)CCc2c[nH]c1ccccc12,Training,0,0,72,0.7770851256408983,53.089999999999996,54.25550000000002,2.2907699211707824,459.01040037182304,189.21400000000003,2.1851000000000003
4899,4907,83-26-1,O=C2c1ccccc1C(=O)C2C(=O)C(C)(C)C,Training,0,0,88,0.6954072783130925,51.21,63.05500000000003,2.473696164244312,485.51401432612516,230.26299999999995,2.2970000000000006
4900,4908,832-69-9,c1ccc3c(c1)ccc2c3(cccc2C),Training,1,1,72,0.46568308489933063,0.0,66.19100000000003,2.6048627936520328,635.6567221133736,192.26099999999997,4.301420000000003
4901,4909,83287-02-9,O=C1c4cc(OC)ccc4(c2nccc3cc(OC)c(OC)c1c23),Training,1,1,120,0.5781084511223659,57.650000000000006,90.26750000000004,2.1740361003818105,994.3136138124412,321.3320000000001,3.472000000000002
4902,4910,83-32-9,c2cc1cccc3c1c(c2)CC3,Training,0,0,58,0.5469607763108971,0.0,51.35600000000002,2.580405551126642,401.9826286215576,154.21199999999993,2.9384000000000015
4903,4911,833-50-1,n1c(oc2ccccc12)c3ccccc3,Training,0,0,72,0.5936046836183697,26.03,59.44500000000003,2.206101422811211,550.5529818043093,195.221,3.4948000000000023
4904,4912,83-38-5,O=Cc1c(cccc1Cl)Cl,Training,0,0,52,0.5993581530925117,17.07,41.84950000000001,3.296882075817547,237.5330614243171,175.01399999999998,2.805900000000001
4905,4913,83407-42-5,n1cccc2c1cc(c(NC)c2(N))C,Training,0,1,72,0.6725463509923384,50.94,60.43910000000002,2.8566877605625978,477.1614928905081,187.24599999999998,2.1671199999999997
4906,4914,83-41-0,O=[N+]([O-])c1cccc(c1C)C,Training,1,1,58,0.4558415924169074,43.14,42.57040000000002,3.273580821537543,294.1435742307893,151.16499999999996,2.21164
4907,4915,83435-67-0,O=C(O)CN(C(=O)C(NC(C(=O)OCC)CCc1ccccc1)C)C3Cc2ccccc2C3,Training,0,0,176,0.5090783649876793,95.94000000000001,124.76850000000006,1.697402271098123,937.1644215700314,452.55100000000016,2.6096000000000013
4908,4916,83-46-5,OC4CC3=CCC1C(CCC2(C)(C(CCC12)C(C)CCC(CC)C(C)C))C3(C)CC4,Training,0,0,172,0.43609564173751103,20.23,128.2168000000001,1.4731460038129802,634.2748374972687,414.7180000000003,8.02480000000001
4909,4917,83473-93-2,O=C(O)C2N(C(=O)CCSC)C(c1ccccc1(O))SC2,Training,0,0,114,0.8629051800882795,77.84,84.57460000000005,2.2924976778930772,537.4602218965407,327.4270000000001,2.1725000000000003
4910,4918,83504-80-7,O=Nc1ccc(cc1)Sc2ccccc2,Training,1,1,74,0.7166330348962393,29.43,62.46200000000003,2.146108592777894,438.9391154828053,215.277,4.235700000000002
4911,4919,835-64-3,Oc1ccccc1c2nc3ccccc3(o2),Training,0,0,78,0.6718631564136741,46.260000000000005,61.10980000000003,2.2327237062441556,609.9825666252442,211.22,3.200400000000001
4912,4920,835-71-2,n1c(oc2ccccc12)c3ccc(cc3)C,Training,0,0,78,0.6088199043422198,26.03,64.18200000000003,2.150228179083263,589.535314052272,209.248,3.8032200000000023
4913,4921,83621-06-1,n1ccn(c1)C(=C(OCCOc2ccc(cc2)Cl)c3ccc(cc3Cl)Cl)C,Training,0,0,140,0.33106277556353675,36.28,110.37200000000001,1.7615059691719601,922.9096992869861,423.72700000000015,6.284600000000004
4914,4922,836-30-6,O=[N+]([O-])c1ccc(cc1)Nc2ccccc2,Training,0,1,80,0.6293026950858532,55.17,62.82110000000003,2.143385024320089,480.13176398410815,214.224,3.338400000000001
4915,4923,836-37-3,N#CC(=Cc1oc(cc1)[N+](=O)[O-])C(=O)OC,Training,1,1,82,0.25036134751801997,106.36999999999999,50.96840000000001,3.0120111015257467,494.24277735792185,222.15599999999995,1.26778
4916,4924,83-67-0,O=C1NC(=O)N(c2ncn(c12)C)C,Training,0,0,68,0.5624722357827983,72.68,46.57570000000001,3.1784609855062733,574.1705593822572,180.16699999999997,-1.0397
4917,4925,83-75-0,O=C(OCC)OC(c2ccnc1ccc(OC)cc12)C3N4CCC(C3)C(C=C)C4,Training,0,0,154,0.5342571823101413,60.89000000000001,110.91500000000009,1.7468133640687722,899.5768740631887,396.48700000000025,4.354000000000004
4918,4926,83-79-4,O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34),Training,0,0,150,0.7399961156347875,63.22000000000001,105.90450000000004,1.581624927135841,1040.1489593987324,394.4230000000001,3.703300000000003
4919,4927,838-88-0,Nc1ccc(cc1C)Cc2ccc(N)c(c2)C,Training,1,1,88,0.7731606081006569,52.04,73.98880000000001,2.2491822930475696,495.1132378198908,226.323,3.0586400000000014
4920,4928,838-95-9,c1ccc(cc1)C=Cc2ccc(cc2)N(C)C,Training,1,1,86,0.7127170547742487,3.24,76.13900000000004,2.1154755667127603,480.6934451947291,223.31899999999996,3.9230000000000027
4921,4929,83905-01-5,O=C3OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C,Training,0,0,306,0.23847544119122638,180.07999999999996,194.17899999999932,2.1748976743674855,1143.2996076325867,748.9960000000002,1.9007000000000092
4922,4930,839-90-7,O=C1N(C(=O)N(C(=O)N1CCO)CCO)CCO,Training,0,0,102,0.4809270956967134,126.69000000000001,60.47940000000003,3.591130573602719,457.8646125297857,261.2339999999999,-3.851399999999997
4923,4931,84-11-7,O=C2C(=O)c1ccccc1c3ccccc23,Training,0,0,76,0.6236328777971427,34.14,60.53900000000003,2.414775645683774,556.1373359552138,208.21599999999998,2.7326000000000006
4924,4932,841-18-9,O=C(Nc2ccc(C=Cc1ccccc1)cc2)C,Training,1,1,90,0.8078197267494154,29.1,76.11570000000003,2.064095347708759,541.0694605822265,237.302,3.815400000000002
4925,4933,84-15-1,c1ccc(cc1)c3ccccc3(c2ccccc2),Training,0,0,86,0.5794896680157822,0.0,77.31400000000004,2.177338239934605,565.9660655475085,230.30999999999997,5.0206000000000035
4926,4934,84-17-3,Oc1ccc(cc1)C(=CC)C(=CC)c2ccc(O)cc2,Training,0,0,102,0.7966718656376947,40.46,83.51560000000003,2.4386154465710357,572.6233694045893,266.34,4.604600000000004
4927,4935,84174-20-9,O=NN(C)Cc1ccc(OC)cc1,Training,0,1,70,0.5238223865463411,41.900000000000006,50.25600000000003,2.6341061805197863,271.44812008925527,180.207,1.8084
4928,4936,84174-21-0,O=NN(C)Cc1ccc(F)cc1,Training,1,1,64,0.5099930797095618,32.67,43.66200000000003,2.6400206596775657,260.26529978753473,168.171,1.9389
4929,4937,84174-22-1,O=NN(C)Cc1ccc(cc1)Cl,Training,1,1,64,0.5341205329856572,32.67,48.71400000000003,2.6400206596775657,260.26529978753473,184.626,2.4532000000000007
4930,4938,84174-24-3,O=NN(C)Cc1ccc(cc1)[N+](=O)[O-],Training,1,1,74,0.4159775038569022,75.81,50.35840000000002,2.730085891322884,336.18967030834256,195.178,1.708
4931,4939,842-07-9,Oc2ccc3ccccc3(c2(N=Nc1ccccc1)),Training,1,0,92,0.639788018341975,44.95,76.23080000000003,2.0981399181131093,736.079927306224,248.285,4.9608000000000025
4932,4940,84-24-2,O=C(O)c2c(O)cc1OC(=O)c3c(Oc1c2CCCCC)cc(O)cc3CC(=O)CCCCC,Training,0,0,182,0.22146037917152125,130.36,124.28740000000006,2.0724796189596675,1102.7099546898423,470.51800000000037,5.545500000000005
4933,4941,84305-41-9,O=C(O)C3=C(CSc1nnnn1C)CSC2N3(C(=O)C2(OC)(NC(=O)CSCC(N)C(=O)O)),Training,0,0,180,0.14413634042305323,202.86,118.09470000000005,1.7012650700915477,1002.8439728730551,519.5870000000003,-1.8399999999999954
4934,4942,843-23-2,O=C(N(O)c2ccc(C=Cc1ccccc1)cc2)C,Training,1,1,96,0.5155420926684045,40.540000000000006,76.75850000000004,2.110679358473779,573.4577453574351,253.30100000000002,3.5991000000000026
4935,4943,843-55-0,Oc1ccc(cc1)C3(c2ccc(O)cc2)(CCCCC3),Training,0,0,104,0.8498106993450174,40.46,80.07860000000004,2.0799122197278628,515.8721469716291,268.356,4.3480000000000025
4936,4944,844-26-8,O=S(c1cc(cc(c1(O))Cl)Cl)c2cc(cc(c2(O))Cl)Cl,Training,1,0,106,0.7904469532848388,57.53,80.928,2.6356020512911487,658.8340022341611,372.05600000000004,4.878100000000002
4937,4945,84434-42-4,N(=Nc1ccc(N)c(c1(N))C)c2ccccc2,Training,1,1,86,0.6061542858315557,76.75999999999999,70.62180000000001,2.3129561732073043,546.8459624622882,226.28300000000002,3.5748200000000017
4938,4946,84434-45-7,N(=Nc1ccccc1C)c2ccc(N)c(c2(N))C,Training,1,1,92,0.6168352408731984,76.75999999999999,75.35880000000002,2.3565227075107873,602.738141212672,240.30999999999997,3.8832400000000016
4939,4947,84498-34-0,Oc3cc1ccccc1c4ccc2ccccc2c34,Training,0,1,90,0.4382001128928585,20.23,80.62480000000004,2.3547447512611064,922.3919838784873,244.29299999999998,4.851800000000003
4940,4948,84506-41-2,[N-]=[N+]=NCC(C(=O)OC)C,Training,1,1,56,0.25657383105654047,75.06000000000002,35.193,3.715744852276975,162.27599848312957,143.14599999999996,1.1058
4941,4949,84-54-8,O=C1c3ccccc3(C(=O)c2cc(ccc12)C),Training,0,1,82,0.5857579681776477,34.14,64.48600000000002,2.3304909398632216,653.7214377553814,222.24299999999997,2.7704200000000005
4942,4950,84-56-0,n2cccc3ccc1cc4ccccc4(cc1c23),Training,1,1,84,0.31841665410737346,12.89,76.75500000000004,2.268265813130303,871.8244038631086,229.28199999999998,4.541200000000002
4943,4951,84-60-6,O=C1c3ccc(O)cc3(C(=O)c2ccc(O)cc12),Training,0,1,88,0.628686275140444,74.6,63.07860000000002,2.314758854452267,639.4353339687133,240.21399999999997,1.8732
4944,4952,84-61-7,O=C(OC1CCCCC1)c3ccccc3(C(=O)OC2CCCCC2),Training,0,0,130,0.753113862533664,52.60000000000001,91.01900000000006,1.6657948843748238,517.7565100703199,330.4240000000002,4.665600000000004
4945,4953,84-64-0,O=C(OCCCC)c2ccccc2(C(=O)OC1CCCCC1),Training,0,0,120,0.5854121200271813,52.60000000000001,83.92100000000005,2.025997892843666,503.56354943313227,304.38600000000014,4.133000000000004
4946,4954,84-65-1,O=C1c3ccccc3(C(=O)c2ccccc12),Training,1,1,76,0.5683365592539452,34.14,59.749000000000024,2.348767905791676,506.13733595521376,208.21599999999998,2.4620000000000006
4947,4955,84-66-2,O=C(OCC)c1ccccc1(C(=O)OCC),Training,0,0,86,0.7313625096648502,52.60000000000001,58.35500000000003,2.9975148158911993,347.3600796599688,222.23999999999995,2.04
4948,4956,84-68-4,Nc2ccc(c1ccc(N)cc1Cl)c(c2)Cl,Training,1,1,82,0.7586739279140474,52.04,70.7228,2.5856376418759384,489.037124074059,253.13199999999998,3.8248000000000006
4949,4957,84-69-5,O=C(OCC(C)C)c1ccccc1(C(=O)OCC(C)C),Training,0,0,110,0.7490451628929792,52.60000000000001,76.68300000000005,2.815925753105677,420.29960603265533,278.348,3.3122000000000016
4950,4958,84736-60-7,O=CN(O)c1ccc(cc1)[N+](=O)[O-],Training,1,1,68,0.326127691128572,83.68,43.42590000000001,2.9286313201136123,321.76935653194136,182.135,0.9468000000000001
4951,4959,84-74-2,O=C(OCCCC)c1ccccc1(C(=O)OCCCC),Training,0,0,110,0.5382823793200492,52.60000000000001,76.82300000000005,2.7123913375014235,398.85794216890986,278.348,3.600400000000003
4952,4960,84-75-3,O=C(OCCCCCC)c1ccccc1(C(=O)OCCCCCC),Training,0,0,134,0.3911537223261821,52.60000000000001,95.29100000000007,2.5016837685957376,451.1671451721298,334.45600000000024,5.160800000000005
4953,4961,84761-86-4,o2c1ccccc1c3c2cccc3Cl,Training,0,1,68,0.531560836348283,13.14,58.73000000000002,2.653366534614703,609.8208026305191,202.64000000000001,4.2394000000000025
4954,4962,84-79-7,O=C1C(O)=C(C(=O)c2ccccc12)CC=C(C)C,Training,0,1,92,0.8098555814916355,54.37,68.80580000000002,2.4977328243712242,587.5112067701165,242.27399999999997,3.2340000000000018
4955,4963,84807-61-4,O=CC3=CCC1C(C)(CCC2C(C)(C)CCCC12(C))C3(C=O),Training,0,0,122,0.6996806927821261,34.14,88.37800000000006,2.0561138002926462,517.8002857699712,302.45799999999997,4.579400000000004
4956,4964,84-88-8,O=S(=O)(O)c2ccc(O)c1ncccc12,Training,1,0,78,0.7115197155561584,87.49000000000001,53.22240000000002,2.961958871524338,621.0449909911487,225.225,1.1871
4957,4965,84987-77-9,O(CC(=CCl)Cl)CCCl,Training,1,1,54,0.4878330107241008,9.23,41.32800000000002,3.0721410452504934,92.20389705368828,189.46899999999997,2.5608000000000004
4958,4966,85-02-9,n1cccc3c1ccc2ccccc23,Training,1,1,66,0.48189757611829237,12.89,59.249000000000024,2.610318687415942,544.2063511621126,179.22199999999998,3.3880000000000017
4959,4967,85048-96-0,OCC7OC(O)C(O)C(Op3(np(OC1C(O)C(O)OC(CO)C1(O))(OC2C(O)C(O)OC(CO)C2(O))np(n3)(OC4C(O)C(O)OC(CO)C4(O))OC5C(O)C(O)OC(CO)C5(O))OC6C(O)C(O)OC(CO)C6(O))C7(O),Training,0,0,456,0.05667574984690443,633.3600000000004,237.1571999999997,1.6716667390674913,1778.6914732616408,1209.8310000000013,-13.262400000000017
4960,4968,85068-73-1,O=[N+]([O-])OCCN([N+](=O)[O-])CC,Training,1,1,70,0.409933157839789,98.75,37.1878,3.5860501081205802,172.07626754290982,179.132,-0.29169999999999985
4961,4969,852-20-0,O=[N+]([O-])c1cc(cc(c1(O))Sc2cc(cc(c2(O))[N+](=O)[O-])Cl)Cl,Training,0,0,120,0.598126137606915,126.74000000000001,83.66539999999999,2.561540670531213,762.1835890324272,377.16100000000006,4.372200000000002
4962,4970,85-22-3,c1(c(c(c(c(c1Br)Br)Br)Br)Br)CC,Training,0,0,72,0.32479726755718646,0.0,74.32000000000001,3.5637576760479117,315.8730022566066,500.648,6.061500000000001
4963,4971,85-33-6,O=CC2=CC=C1C2(=CC(=CC=C1C)C(=C)C),Training,1,1,80,0.6858836229422394,17.07,67.89650000000002,2.7805150415977042,537.5359766083808,210.27599999999995,3.945420000000002
4964,4972,85-41-6,O=C1NC(=O)c2ccccc12,Training,0,0,54,0.545102812910193,46.17,38.23870000000001,2.6946772551637395,310.7002242088733,147.13299999999998,0.5702
4965,4973,85431-61-4,O=C2C=C1CCC(O)C(C)C1(C)C3OC23C4(OC4)(CO),Training,1,0,110,0.7056855900132492,82.59,68.97460000000004,1.8076366553838816,522.3569145468805,280.32,0.19149999999999961
4966,4974,85-44-9,O=C1OC(=O)c2ccccc12,Training,0,0,54,0.40682134573792267,43.370000000000005,36.18800000000001,2.6946772551637395,307.9453367067098,148.11699999999996,0.9972
4967,4975,85-48-3,O=S(=O)(O)c2cccc1cccnc12,Training,0,0,72,0.7222081701160729,67.26,51.557600000000015,2.9168034783314334,572.1316901024173,209.226,1.4815
4968,4976,85-60-9,Oc1cc(c(cc1C(C)(C)C)C(c2cc(c(O)cc2C)C(C)(C)C)CCC)C,Training,0,0,154,0.5847521499983155,40.46,119.83860000000007,2.7452745469500632,778.7023668799607,382.58800000000025,7.241640000000007
4969,4977,85-68-7,O=C(OCc1ccccc1)c2ccccc2(C(=O)OCCCC),Training,0,0,120,0.5725760438710946,52.60000000000001,87.19400000000005,2.0339510201933932,649.4290056264637,312.3650000000001,4.000500000000002
4970,4978,85-81-4,O=[N+]([O-])c2cc(OC)cc1cccnc12,Training,1,1,76,0.5549130433353192,65.26,54.949400000000026,2.800136076253868,525.0564696677635,204.185,2.1516
4971,4979,85815-37-8,O=C(c1ccccc1Cl)c2cc(ccc2n3nc(nc3CNC(=O)CN)C(=O)N(C)C)Cl,Training,0,0,166,0.5047993416914205,123.21,120.17210000000004,2.1572917009776664,1192.028137260238,475.33600000000024,2.0818000000000003
4972,4980,85-83-6,Oc3ccc4ccccc4(c3(N=Nc2ccc(N=Nc1ccccc1C)cc2C)),Training,1,1,142,0.3579882549863993,69.67,116.3228,1.6113552576802548,1244.8199327647787,380.45100000000014,7.993040000000007
4973,4981,85-84-7,N(=Nc1c(N)ccc2ccccc12)c3ccccc3,Training,0,1,92,0.5110313318713332,50.739999999999995,78.97840000000004,2.098139918113109,733.3250398040603,247.30100000000002,4.837400000000002
4974,4982,85-86-9,Oc3ccc4ccccc4(c3(N=Nc2ccc(N=Nc1ccccc1)cc2)),Training,1,1,130,0.38243920550506705,69.67,106.84879999999998,1.5543223550054939,1120.0913243602474,352.39700000000005,7.376200000000005
4975,4983,85-91-6,O=C(OC)c1ccccc1(NC),Training,0,0,64,0.6749581754269858,38.33,47.328200000000024,3.0445058359443866,283.61195376207496,165.19199999999998,1.5149
4976,4984,85977-49-7,O=NN(C(=O)NCCS(=O)(=O)N(C)C)CCCl,Training,1,1,100,0.3981922747983305,99.14999999999999,64.09350000000002,4.129959543213716,358.8851950330002,286.741,-0.1903999999999999
4977,4985,85-98-3,O=C(N(c1ccccc1)CC)N(c2ccccc2)CC,Training,0,0,104,0.8163956137247435,23.550000000000004,84.32000000000005,2.2755760491533783,489.93116659984844,268.35999999999996,4.159400000000003
4978,4986,859-97-2,O=C(O)CCC(C)C3CCC2C4C(=O)CC1CC(=O)CCC1(C)C4(CCC23(C)),Training,0,0,156,0.7438094577761155,71.44,106.64780000000007,1.5717787283422344,684.0926332351031,388.54800000000023,4.894300000000005
4979,4987,86-00-0,O=[N+]([O-])c2ccccc2(c1ccccc1),Training,0,1,74,0.5499294237699656,43.14,58.53240000000003,2.5813189275308677,479.9906095598428,199.209,3.261800000000002
4980,4988,86247-86-1,OC(COc2cccc1c2(OCC(O)C1))CNC(C)C,Training,0,0,112,0.716550866167302,70.95,76.28830000000005,1.9166124730143042,435.8817318808681,281.352,0.7201
4981,4989,86-26-0,O(c1ccccc1c2ccccc2)C,Training,0,0,70,0.6949649441287624,9.23,58.43000000000003,2.513020981657148,406.59055657608906,184.238,3.3622000000000023
4982,4990,86412-49-9,O=C(N(O)c1ccc(c(c1)Cl)Cl)C,Training,0,0,70,0.5833849870336031,40.540000000000006,51.40850000000002,3.0339285782867043,340.91595348418105,220.05499999999998,2.735500000000001
4983,4991,86-42-0,Oc1ccc(cc1CN(CC)CC)Nc3ccnc2cc(ccc23)Cl,Training,0,1,130,0.5980257885078601,48.39,104.76750000000003,1.9078862505736287,877.9443065405388,355.869,5.179200000000003
4984,4992,86439-49-8,O=[N+]([O-])c1cc3c(cc1(N))[nH]c2ccccc23,Training,1,1,84,0.3805104475471705,84.94999999999999,66.87150000000001,2.473765347462536,745.925182405841,227.22299999999998,2.8115000000000006
4985,4993,86-50-0,O=C1c2ccccc2(N=NN1CSP(OC)(OC)=S),Training,1,0,102,0.7813603331085346,66.24000000000001,79.69200000000002,2.296294907633669,683.0193670634868,317.332,1.9994999999999998
4986,4994,86-57-7,O=[N+]([O-])c2cccc1ccccc12,Training,1,1,64,0.49116998683506796,43.14,50.60240000000002,2.8309756583676706,459.93632858848656,173.171,2.748000000000001
4987,4995,86-59-9,O=C(O)c2cccc1cccnc12,Training,0,0,64,0.7163650797494612,50.19,48.702300000000015,2.8309756583676706,459.93632858848656,173.171,1.9329999999999998
4988,4996,86607-81-0,O=[N+]([O-])c3cccc2c3(oc1ccccc12),Training,1,1,78,0.4588339118278573,56.28,60.37440000000002,2.535467545905305,699.6227880794761,213.19199999999998,3.494200000000001
4989,4997,86674-49-9,O=[N+]([O-])c1cc(O)c2ccc3cccc4ccc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.4067438554328846,975.3896317656959,263.252,4.197800000000001
4990,4998,86674-50-2,O=[N+]([O-])c4ccc3c2c4(ccc1cccc(c12)C(O)C3(O)),Training,1,1,104,0.4078073007524559,83.60000000000001,78.02800000000002,2.3110673124158083,918.9332807281182,281.267,2.9816000000000016
4991,4999,86674-51-3,O=Nc1ccc2ccc3cccc4ccc1c2c34,Training,1,1,84,0.33522539382200983,29.43,75.60100000000004,2.4348318688991455,879.5385637415335,231.254,4.981900000000003
4992,5000,86711-50-4,O=C(c1ccccc1)C4OC4(c3ccc(Oc2ccccc2)cc3),Training,0,0,118,0.5010589102683636,38.83,91.34450000000002,1.422939487778694,825.9774163627143,316.356,4.801700000000004
4993,5001,86-73-7,c1ccc3c(c1)c2ccccc2C3,Training,0,1,62,0.48057199184742155,0.0,54.684000000000026,2.320727984740838,411.60041905516795,166.22299999999996,3.2578000000000014
4994,5002,86803-19-2,c2cc3ccc4cc1cccc(c1c5ccc(c2)c3c45)CCl,Training,1,0,104,0.1888098175126323,0.0,97.20900000000003,2.179379719792447,1138.5980587215813,300.788,6.4760000000000035
4995,5003,86827-66-9,O=C4C=Cc2c(ccc1c3ccccc3(cc(c12)C))C4(=O),Training,1,1,100,0.4562203384585343,34.14,84.56250000000004,2.2297467925602836,977.6850071803799,272.30300000000005,4.080020000000002
4996,5004,86853-91-0,O=C1c4cccc3ccc2c5ccccc5(cc1c2c34),Training,1,1,92,0.3708285641589474,17.07,85.10800000000005,2.305234307901189,1154.5540911632888,254.28799999999998,4.535200000000002
4997,5005,86853-93-2,O=C5c1ccccc1c4c5(ccc3ccc2ccccc2c34),Training,0,0,102,0.35604519721286687,17.07,90.32250000000003,2.073613433020056,1089.4588411303923,280.326,5.204400000000003
4998,5006,86853-97-6,O=C3c2ccc1ccccc1c2c4c5ccccc5(ccc34),Training,1,0,102,0.38060960390257786,17.07,90.32250000000002,2.050891063717667,1002.2088411303916,280.326,5.204400000000003
4999,5007,86854-01-5,O=C2c4c5ccccc5(ccc4(c3ccc1ccccc1c23)),Training,0,0,102,0.38060960390257786,17.07,90.32250000000003,1.956954555890792,1002.2088411303916,280.326,5.204400000000003
5000,5008,86854-03-7,O=C4c1ccccc1c5ccc3ccc2ccccc2c3c45,Training,0,0,102,0.35604519721286687,17.07,90.32250000000005,2.028954841649709,1089.4588411303923,280.3260000000001,5.204400000000003
5001,5009,86-86-2,O=C(N)Cc2cccc1ccccc12,Training,1,0,70,0.7621016980168943,43.09,56.84640000000002,2.58753091711869,471.210353193355,185.226,1.8676
5002,5010,86-87-3,O=C(O)Cc2cccc1ccccc12,Training,0,0,70,0.7817752108880086,37.3,55.287800000000026,2.58753091711869,469.210353193355,186.21,2.4669000000000008
5003,5011,868-77-9,O=C(OCCO)C(=C)C,Training,0,0,52,0.43500205372548345,46.53,32.85879999999999,3.3940489484742136,117.47138037474598,130.14299999999997,0.09800000000000009
5004,5012,86-88-4,NC(Nc2cccc1ccccc12)=S,Training,1,0,70,0.69767747219757,38.05,64.35610000000001,2.58753091711869,474.1761553969986,202.28199999999998,2.4953000000000003
5005,5013,868-85-9,O=P(OC)OC,Training,1,0,38,0.48980677730190436,35.53,23.01949999999999,2.98816088213427,46.75488750216347,110.04899999999999,0.6688999999999999
5006,5014,869-01-2,O=NN(C(=O)N)CCCC,Training,1,1,58,0.4698950252440345,75.76,36.99240000000001,3.604664544468616,126.06147084052891,145.162,0.8486000000000002
5007,5015,87009-12-9,[N-]=[N+]=NCC(O)CN1C=CC(=O)NC1(=O),Training,1,1,80,0.38474851091306,123.85,51.34250000000001,2.763388259262306,483.88929104920294,211.18099999999998,-0.7922
5008,5016,87-10-5,O=C(Nc1ccc(cc1)Br)c2cc(cc(c2(O))Br)Br,Training,0,1,98,0.682461219511321,49.33,85.602,2.2738749441989667,626.5306103651783,449.924,4.932000000000001
5009,5017,87185-24-8,O=[N+]([O-])c2cccc1cc(c(cc12)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,96,0.6173203294788904,129.42000000000002,63.91120000000001,2.8908129004587027,726.5219247803661,263.16499999999996,2.564400000000002
5010,5018,872-05-9,C=CCCCCCCCC,Training,0,0,60,0.3711511006880485,0.0,48.190000000000026,2.7037899012453233,64.43856189774723,140.27,3.9230000000000027
5011,5019,872-50-4,O=C1N(C)CCC1,Training,0,0,40,0.4256862105726386,20.310000000000002,26.870999999999988,2.478438739390956,90.08094399727418,99.133,0.2385999999999998
5012,5020,87-25-2,O=C(OCC)c1ccccc1(N),Training,0,0,64,0.5326180793674542,52.32,46.81090000000002,2.8720351100312476,283.61195376207496,165.19199999999998,1.4455
5013,5021,87259-00-5,O=[N+]([O-])c3c4ccc1ccccc1c4(cc2C=CC(O)C(O)c23),Training,1,1,114,0.41019521370161605,83.60000000000001,88.10900000000004,2.2119591457612624,993.1402390208038,307.305,3.3223000000000025
5014,5022,87261-28-7,O=[N+]([O-])c2c4ccccc4(cc1c3C=CC(O)C(O)c3(ccc12)),Training,1,1,114,0.41019521370161605,83.60000000000001,88.10900000000001,2.186269681574211,993.1402390208038,307.30500000000006,3.322300000000002
5015,5023,87-29-6,O=C(OCC=Cc1ccccc1)c2ccccc2(N),Training,0,0,96,0.6723859128633121,52.32,76.61290000000002,1.8818538387339279,576.3126215016728,253.301,3.139000000000001
5016,5024,873-69-8,ON=Cc1ncccc1,Training,0,0,46,0.3412981946073336,45.480000000000004,33.61750000000001,2.8479481764153847,195.47265075611662,122.12699999999998,0.8896999999999999
5017,5025,873-75-6,OCc1ccc(cc1)Br,Training,0,0,48,0.711668437608915,20.23,40.06480000000002,2.8815558776461367,180.61256853719752,187.03599999999997,1.9414
5018,5026,873-76-7,OCc1ccc(cc1)Cl,Training,0,0,48,0.6345311514904847,20.23,37.374800000000015,2.8815558776461367,180.61256853719752,142.58499999999998,1.8323
5019,5027,87425-68-1,OC3C=Cc2c4cc1ccccc1c(c4(ccc2C3(O)))Br,Training,1,0,104,0.6025439064718486,40.46,89.15460000000003,2.1485535643340357,898.4934064082672,341.204,4.176600000000003
5020,5028,87425-69-2,OC3C=Cc2cc1c4ccccc4(ccc1c(c2C3(O))Br),Training,0,1,104,0.6025439064718487,40.46,89.15460000000003,2.158140301545759,898.4934064082672,341.204,4.176600000000002
5021,5029,87436-71-3,OC4C=Cc2c(cc1c3ccccc3(ccc1c2Br))C4(O),Training,0,1,104,0.6025439064718487,40.46,89.15460000000003,2.166887664907346,898.4934064082672,341.204,4.176600000000002
5022,5030,874-42-0,O=Cc1ccc(cc1Cl)Cl,Training,0,0,52,0.5993581530925117,17.07,41.84950000000001,3.1881704863349904,257.78306142431705,175.01399999999998,2.805900000000001
5023,5031,87-44-5,C=C1CCC=C(C)CCC2C1CC2(C)(C),Training,0,0,84,0.5005620426274199,0.0,66.74300000000005,2.119623126378003,293.1601712439863,204.35699999999997,4.7252000000000045
5024,5032,874-60-2,O=C(c1ccc(cc1)C)Cl,Training,1,1,52,0.5679905040929671,17.07,41.36250000000001,3.003400684579817,237.9394333808838,154.59599999999998,2.3740200000000007
5025,5033,87480-50-0,OC3c4ccccc4(c2cc1ccccc1c(c2C3(O))Br),Training,0,0,104,0.6382299911419955,40.46,87.00360000000002,2.1503314105097457,856.9612954585153,341.204,4.349700000000003
5026,5034,874-86-2,N#Cc1ccc(cc1)CCl,Training,0,0,50,0.5653797994002799,23.79,40.71400000000001,2.9302756154154803,244.9552557234275,151.59599999999998,2.2970800000000002
5027,5035,874-89-5,N#Cc1ccc(cc1)CO,Training,0,0,50,0.6218652440680145,44.019999999999996,37.079800000000006,2.9302756154154803,244.9552557234275,133.14999999999998,1.05058
5028,5036,87-51-4,O=C(O)Cc2c[nH]c1ccccc12,Training,0,0,66,0.7306784882005591,53.089999999999996,49.638500000000015,2.5139618271787234,444.8764011192855,175.187,1.795
5029,5037,87-56-9,O=CC(=C(C(=O)O)Cl)Cl,Training,1,1,50,0.4941788070447885,54.370000000000005,32.4318,4.471772749925975,172.6515613063118,168.963,0.9590999999999998
5030,5038,87-59-2,Nc1cccc(c1C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.2478347337367026,195.55766205433733,121.18299999999999,1.88564
5031,5039,87-61-6,c1cc(c(c(c1)Cl)Cl)Cl,Training,0,0,48,0.5361021552744022,0.0,41.47200000000001,3.2478347337367026,199.2929995478469,181.44899999999998,3.6468000000000007
5032,5040,87619-82-7,O=C(O)C(N)CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl,Training,1,1,92,0.7465118951542504,63.31999999999999,71.3862,4.567247890691682,339.6688869488179,345.462,3.6637000000000013
5033,5041,87625-62-5,O=C3C(C)CC4(OC1OC(CO)C(O)C(O)C1(O))(C=C(C)C2(CC2)C(O)(C)C34),Training,1,1,158,0.39216910965820334,136.68,95.90900000000003,1.7250264728278797,696.3192557445628,398.4520000000002,-0.7420999999999998
5034,5042,87-62-7,Nc1c(cccc1C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.2478347337367026,195.5576620543373,121.18299999999998,1.88564
5035,5043,87633-43-0,O(C)CC4C=C3c1cccc2c1c(cn2C)CC3N(C)C4,Training,1,1,110,0.842401078182942,17.4,86.38400000000004,1.9179187856841997,728.1387080369994,282.38700000000006,2.694400000000001
5036,5044,87638-04-8,O=C(OCC2N(C(=O)C2(NC(=O)C(=NOCC(=O)O)c1nc(N)sc1))S(=O)(=O)O)N,Training,0,0,164,0.10642466777499184,253.9,96.29990000000001,2.241507356838387,1004.8898085426491,466.41000000000014,-2.8756999999999984
5037,5045,87-65-0,Oc1c(cccc1Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.2478347337367026,202.04788705001036,163.003,2.6990000000000007
5038,5046,87-66-1,Oc1cccc(O)c1(O),Training,1,0,48,0.45046629553451434,60.69,31.436399999999992,3.2478347337367026,199.2929995478469,126.11099999999998,0.8033999999999997
5039,5047,87679-37-6,O=C(O)C2N(C(=O)C(NC(C(=O)OCC)CCc1ccccc1)C)C3CCCCC3(C2),Training,0,0,170,0.5851031637925749,95.94000000000001,116.41450000000009,1.6957215363829774,768.4929777374001,430.5450000000002,2.7733000000000017
5040,5048,87812-99-5,O=[N+]([O-])c3cccc2oc1ccccc1c23,Training,1,1,78,0.4588339118278573,56.28,60.37440000000002,2.5746889557811086,699.6227880794761,213.19199999999998,3.494200000000001
5041,5049,87-82-1,c1(c(c(c(c(c1Br)Br)Br)Br)Br)Br,Training,0,0,66,0.26388633801887934,0.0,72.642,3.6035674514745475,226.30309024251744,551.49,6.2616000000000005
5042,5050,87-83-2,c1(c(c(c(c(c1Br)Br)Br)Br)Br)C,Training,0,0,66,0.3208671630012448,0.0,69.679,3.6035674514745475,226.06151532233127,486.621,5.807520000000001
5043,5051,87-84-3,C1(C(C(C(C(C1Br)Br)Br)Br)Br)Cl,Training,0,0,72,0.42136236280904593,0.0,73.21600000000001,2.7602520756252087,107.48810956883254,513.087,4.424900000000002
5044,5052,87-86-5,Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,0,66,0.5346401235008618,20.23,53.15680000000001,3.6035674514745475,230.20322477240757,266.33799999999997,4.659199999999999
5045,5053,87-90-1,O=C1N(C(=O)N(C(=O)N1Cl)Cl)Cl,Training,0,1,66,0.58673601434942,66.0,42.975,3.998306133327459,380.52036012943194,232.41,-0.8226
5046,5054,87919-37-7,O=C(Nc1ccc(c(c1)Cl)Cl)N(C)CCO,Training,0,0,88,0.879564153117855,52.57000000000001,65.19650000000001,2.658540869183674,385.0818207440149,263.12399999999997,2.449400000000001
5047,5055,879-39-0,O=[N+]([O-])c1cc(c(c(c1Cl)Cl)Cl)Cl,Training,0,1,70,0.32860672164954696,43.14,53.13640000000001,3.4973813605379935,379.3872680200689,260.89099999999996,4.208399999999999
5048,5056,87976-77-0,O=S(=O)(O)OCc2c4ccccc4(cc1c3ccccc3(ccc12)),Training,1,1,120,0.34008707973421237,63.60000000000001,95.29760000000005,2.09587760337673,1180.0311838028674,338.38400000000007,4.465600000000003
5049,5057,88020-91-1,OCc2cc3cccc4c1ccccc1c(c2)c34,Training,0,0,86,0.5260129714795542,20.23,74.30080000000002,2.223610435656089,771.6621453127873,232.28199999999998,3.9795000000000025
5050,5058,88-05-1,Nc1c(cc(cc1C)C)C,Training,1,1,54,0.5420721160262785,26.02,45.06540000000002,3.310532874722407,227.90033336357604,135.20999999999998,2.1940600000000003
5051,5059,880-93-3,O=[N+]([O-])c2ccc(c1ccccc12)C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.8831748525258547,505.61373284730047,187.19799999999998,3.056420000000001
5052,5060,881-03-8,O=[N+]([O-])c1c2ccccc2(ccc1C),Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.895160176988298,505.61373284730047,187.19799999999998,3.056420000000002
5053,5061,88133-11-3,n2cnn3c(nc(c1ccccc1)c(c23)CCOCC)N,Training,0,0,108,0.7240418013725355,78.33,80.82740000000003,2.144919650069128,738.4087209005584,283.335,1.9524999999999997
5054,5062,88-14-2,O=C(O)c1occc1,Training,0,1,42,0.5885978352786928,50.44,25.667299999999997,2.9283752374267684,175.56366915733074,112.08399999999997,0.9778
5055,5063,88-16-4,FC(F)(F)c1ccccc1Cl,Training,0,0,60,0.5744156718960564,0.0,36.454000000000015,3.1411091905317954,254.1077532761268,180.55599999999998,3.3588000000000005
5056,5064,88169-60-2,O=C(OC)C(N)CSCCCl,Training,1,1,66,0.3953969081465025,52.32,48.03640000000002,3.3561943340641003,123.14991061829625,197.68699999999998,0.4587000000000002
5057,5065,88-17-5,FC(F)(F)c1ccccc1(N),Training,0,0,60,0.5801714244373364,26.02,35.8564,3.1411091905317954,254.1077532761268,161.12599999999998,2.2876
5058,5066,88193-04-8,c1ccc5c(c1)c(cc4[nH]c3cc(c2ccccc2c3c45)C)C,Training,1,1,110,0.34762877497243516,15.79,100.29070000000004,2.178260739121324,1128.8549984657855,295.38500000000005,6.244340000000004
5059,5067,88-19-7,O=S(=O)(N)c1ccccc1C,Training,0,0,60,0.6737401345200019,60.16,42.55220000000002,3.3721948109608206,356.4582525456591,171.221,0.64242
5060,5068,88-21-1,O=S(=O)(O)c1ccccc1(N),Training,1,0,60,0.47878844311221247,80.39,40.66900000000001,3.3721948109608206,357.84507449357193,173.19299999999998,0.5155000000000003
5061,5069,88-23-3,O=S(=O)(O)c1cc(cc(N)c1(O))Cl,Training,0,0,72,0.37270161731964074,100.62,47.34380000000001,3.5578708456539703,442.1926281995039,223.63699999999997,0.8745
5062,5070,88321-09-9,O=C(OCC)C1OC1(C(=O)NC(C(=O)NCCC(C)C)CC(C)C),Training,0,0,138,0.4561046117139158,97.03,89.14440000000005,2.5174622579484964,450.26185562029815,342.4360000000001,1.0101000000000002
5063,5071,88381-44-6,O=NN1CSCC1(C(=O)O),Training,0,0,56,0.5841128483002742,69.97,36.3828,2.576503855517954,162.5816934986334,162.17,0.12730000000000014
5064,5072,88-44-8,O=S(=O)(O)c1cc(ccc1(N))C,Training,0,0,66,0.5036025797131188,80.39,45.40600000000001,3.434493908900649,397.1125573446092,187.21999999999997,0.8239200000000002
5065,5073,88488-97-5,Oc1ccc3c(c1)c2ccccc2c4cc5ccccc5(cc34),Training,1,1,108,0.273953292715243,20.23,98.13080000000002,2.153615726702301,1218.4603210655944,294.35300000000007,6.0050000000000034
5066,5074,88492-34-6,[N-]=[N+]=NCC(O)Cn2cnc1c(ncnc12)N,Training,1,1,88,0.43772827433928296,138.61,59.75520000000001,2.245425062685412,571.9089083137105,234.22299999999998,0.0797
5067,5075,885-11-0,O=NC=2C(=O)N(c1ccccc1)N(C=2C)C,Training,1,0,82,0.7209789623551803,56.36,61.20200000000002,2.769432405150685,581.2674104433603,217.22799999999998,1.88232
5068,5076,88-51-7,O=S(=O)(O)c1cc(c(cc1(N))Cl)C,Training,1,0,72,0.5560897475312012,80.39,50.41600000000001,3.501552734477128,441.2960312472641,221.66499999999996,1.4773200000000002
5069,5077,88-53-9,O=S(=O)(O)c1cc(c(cc1(N))C)Cl,Training,0,0,72,0.5560897475312012,80.39,50.41600000000001,3.501552734477128,441.2960312472641,221.66499999999996,1.4773200000000002
5070,5078,88552-47-0,O=C1C=C(C(=O)C1(Cl)Cl)Cl,Training,1,0,54,0.43687178543672933,34.14,38.38700000000001,3.1029714206551287,241.2776183156102,199.42000000000002,1.4347999999999999
5071,5079,885-62-1,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)O,Training,0,0,86,0.47206901221814923,140.64999999999998,49.56540000000001,3.551357292442046,564.2398249898658,248.17199999999997,0.7496999999999998
5072,5080,885-82-5,O=[N+]([O-])c1cc(ccc1(O))c2ccccc2,Training,0,1,80,0.6182866860352763,63.370000000000005,60.19720000000003,2.5219240579176367,523.0420115762224,215.208,2.9674000000000005
5073,5081,88598-56-5,O=[N+]([O-])c4ccc1ccc2cc5c(c3ccc4(c1c23))CCCC5,Training,1,1,112,0.2692893128834907,43.14,93.44240000000005,2.0436273832294076,1097.3759786701924,301.34500000000014,5.371000000000003
5074,5082,88598-57-6,O=[N+]([O-])c3ccc1ccc4c2c(ccc3(c12))cc5c4CCCC5,Training,1,1,112,0.2692893128834907,43.14,93.44240000000005,2.0425721244585398,1097.3759786701924,301.34500000000014,5.371000000000004
5075,5083,88598-58-7,O=[N+]([O-])c4c1ccc2cccc3ccc(c1c23)c5c4CCCC5,Training,0,1,112,0.2692893128834907,43.14,93.44240000000005,2.1262546800039464,1081.6259786701924,301.34500000000014,5.371000000000003
5076,5084,88598-59-8,O=[N+]([O-])c2ccc3ccc4cc1c(C=CC(O)C1(O))c5ccc2c3c45,Training,1,1,122,0.3145439536000152,83.60000000000001,96.80100000000002,2.0169993757912423,1211.0899966672882,331.3270000000001,3.913300000000002
5077,5085,88598-60-1,O=[N+]([O-])c2ccc3ccc4cc1C=CC(O)C(O)c1c5ccc2c3c45,Training,1,1,122,0.3145439536000152,83.60000000000001,96.80100000000002,2.034363147075647,1211.0899966672882,331.3270000000001,3.9133000000000013
5078,5086,88-72-2,O=[N+]([O-])c1ccccc1C,Training,0,0,52,0.43791186569144913,43.14,37.83340000000001,3.1529414466808685,257.53794892648057,137.13799999999998,1.90322
5079,5087,88-73-3,O=[N+]([O-])c1ccccc1Cl,Training,1,1,52,0.46360210314198946,43.14,38.106400000000015,3.1529414466808685,261.67965837655686,157.55599999999998,2.2482000000000006
5080,5088,88741-67-7,O=C1c4ccc(OC)cc4(c2nccc3cc(OC)c(O)c1c23),Training,1,1,114,0.6158077912919036,68.65,85.38030000000003,2.1827615755533905,978.4077960091716,307.30500000000006,3.1690000000000027
5081,5089,88741-68-8,O=C1c4ccc(OC)cc4(c2nccc3cc(OC)c(OC)c1c23),Training,1,1,120,0.5781084511223659,57.650000000000006,90.26750000000004,2.1818221458067653,994.3136138124412,321.3320000000001,3.472000000000002
5082,5090,88-74-4,O=[N+]([O-])c1ccccc1(N),Training,0,1,52,0.3595436090070912,69.16,37.50880000000001,3.1529414466808685,259.67965837655686,138.12599999999995,1.1769999999999998
5083,5091,88746-58-1,c1ccc2c(c1)c4cccc3cc(cc2c34)CBr,Training,1,1,86,0.41338630040837765,0.0,81.00900000000003,2.2236104356560897,771.6621453127873,295.179,5.382100000000002
5084,5092,88-75-5,O=[N+]([O-])c1ccccc1(O),Training,0,1,52,0.47072821158342537,63.370000000000005,34.76120000000001,3.1529414466808685,258.9247708743934,139.10999999999999,1.3003999999999998
5085,5093,88847-41-0,Oc4ccc5ccc1c(ccc3c1C2OC2C(O)C3(O))c5(c4),Training,1,1,110,0.4399009222672225,73.22,81.69940000000001,1.8853140344121382,933.162403319354,294.30600000000004,2.546400000000001
5086,5094,88-85-7,O=[N+]([O-])c1cc(c(O)c(c1)C(C)CC)[N+](=O)[O-],Training,0,0,92,0.6426558619443419,106.51000000000002,60.12160000000002,3.480470536455777,472.0092160085263,240.21499999999997,2.722100000000001
5087,5095,88-88-0,O=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-],Training,1,1,84,0.5933590498652713,129.42000000000002,51.4152,3.5727545380551327,466.032394537425,247.54999999999995,2.0646
5088,5096,88-89-1,O=[N+]([O-])c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,84,0.60162696436169,149.65000000000003,48.07,3.5727545380551327,461.8906850873487,229.10399999999998,1.1168
5089,5097,88-95-9,O=C(c1ccccc1(C(=O)Cl))Cl,Training,1,1,62,0.6913536643201288,34.14,46.80900000000001,3.2670761957037717,300.58467465916425,203.02399999999997,2.4446000000000003
5090,5098,88-96-0,O=C(N)c1ccccc1(C(=O)N),Training,0,0,62,0.6381913843399302,86.18,43.4778,3.2670761957037717,300.58467465916425,164.16399999999996,-0.11560000000000004
5091,5099,88-99-3,O=C(O)c1ccccc1(C(=O)O),Training,0,0,62,0.6889088084368349,74.6,40.360600000000005,3.2670761957037717,296.58467465916425,166.13199999999998,1.083
5092,5100,89021-88-5,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl,Training,1,1,164,0.23961145710287507,158.82,113.1964,5.154353354450377,713.856056793663,531.629,2.1295
5093,5101,892-17-1,O=C3c2cc(c1c4ccccc4(ccc1c2CC3))C,Training,1,1,92,0.5361667709880622,17.07,78.84250000000004,2.2555480999386894,843.0530656994204,246.30899999999994,4.430320000000003
5094,5102,892-21-7,O=[N+]([O-])c4ccc3c1ccccc1c2cccc4(c23),Training,1,1,90,0.36942414737519014,43.14,75.03240000000002,2.229657655500842,823.2419023615514,247.253,4.395400000000002
5095,5103,89-25-8,O=C1N(N=C(C)C1)c2ccccc2,Training,0,0,66,0.6385441833835214,32.67,51.654000000000025,2.3262386182068613,356.4473120841761,174.203,1.7992
5096,5104,89300-15-2,OCC(O)COC=CC=CC=CC=CC=CCC,Training,1,1,100,0.48809506847327944,49.69,75.03560000000003,3.6367914993196857,311.7004035896704,250.33800000000002,2.5047000000000006
5097,5105,89-40-7,O=C1NC(=O)c2cc(ccc12)[N+](=O)[O-],Training,1,1,70,0.39771571415786955,89.31,44.8931,2.6076190147194995,466.409125541551,192.12999999999997,0.4784
5098,5106,89415-69-0,O=C(OCCBr)C(=O)OCCBr,Training,1,1,70,0.43911013558330186,52.60000000000001,49.506000000000014,3.547260332536222,141.6270750562502,303.93399999999997,0.8626
5099,5107,894-52-0,O=C3c2c(c(c1c4ccccc4(ccc1c2CC3))C)C,Training,1,1,98,0.5335340936480253,17.07,83.57950000000004,2.2992497676584014,887.2864421960305,260.33599999999996,4.738740000000003
5100,5108,89459-25-6,O=C(NCCN(C)C)c2cccc1cc3ccccc3(nc12),Training,1,1,112,0.7522609255785978,45.230000000000004,90.13620000000004,1.9830656319339797,826.7947486922409,293.37000000000006,2.679400000000001
5101,5109,89459-43-8,O=C(NCCN(C)C)c3cccc2c3(nc1ccccc1c2(N)),Training,1,1,118,0.7253218934992408,71.25,94.54860000000005,2.057227900366642,873.4042720742472,308.3850000000001,2.2616
5102,5110,89-57-6,O=C(O)c1cc(N)ccc1(O),Training,0,0,58,0.4087158551274257,83.55,39.478500000000004,3.232208870305491,295.73720227422257,153.137,0.6726000000000001
5103,5111,89-58-7,O=[N+]([O-])c1cc(ccc1C)C,Training,1,1,58,0.4558415924169074,43.14,42.57040000000002,3.2322088703054925,294.1435742307893,151.16499999999996,2.21164
5104,5112,89-59-8,O=[N+]([O-])c1cc(ccc1C)Cl,Training,0,1,58,0.4815186208815348,43.14,42.84340000000002,3.2322088703054925,298.492089776386,171.58299999999997,2.5566200000000006
5105,5113,89-61-2,O=[N+]([O-])c1cc(ccc1Cl)Cl,Training,1,1,58,0.5065691418971878,43.14,43.11640000000001,3.2322088703054925,300.6337992264623,192.00099999999998,2.9016
5106,5114,89-62-3,O=[N+]([O-])c1cc(ccc1(N))C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.2322088703054925,296.492089776386,152.15299999999996,1.4854199999999997
5107,5115,89-63-4,O=[N+]([O-])c1cc(ccc1(N))Cl,Training,1,1,58,0.39921483447818135,69.16,42.518800000000006,3.2322088703054925,300.6337992264623,172.57099999999997,1.8303999999999998
5108,5116,89641-97-4,O=[N+]([O-])c2cccc1cnsc12,Training,1,1,60,0.49897453872292347,56.03,46.274400000000014,2.8189069531314526,437.653925895611,180.18799999999996,2.2045000000000003
5109,5117,89-69-0,O=[N+]([O-])c1cc(c(cc1Cl)Cl)Cl,Training,1,1,64,0.4173619816787872,43.14,48.12640000000001,3.3258841466405986,339.81023714834686,226.44599999999997,3.5550000000000006
5110,5118,89-73-6,O=C(NO)c1ccccc1(O),Training,1,1,58,0.4064039562591135,69.56,37.35950000000002,3.0326621558006566,272.1431256273244,153.13699999999997,0.5112000000000003
5111,5119,89-75-8,O=C(c1ccc(cc1Cl)Cl)Cl,Training,1,1,58,0.6482200511419867,17.07,46.64550000000001,3.196069662125921,295.73720227422257,209.459,3.3724000000000007
5112,5120,89784-39-4,O=C(O)C(NC(=O)C)CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl,Training,1,1,108,0.6797921437025076,66.4,81.0155,4.775905555169892,433.5710173568361,387.4989999999999,3.8411000000000017
5113,5121,89786-04-9,O=C(O)C3N1C(=O)CC1S(=O)(=O)C3(C)(Cn2nncc2),Training,0,0,108,0.6721670015102428,122.46000000000001,64.02160000000002,2.0974986838829364,684.5109353405426,300.296,-1.5231999999999983
5114,5122,89795-79-9,n2cc1cccc(N)c1s2,Training,1,1,50,0.58218565873613,38.91,44.0324,2.9500903053225893,353.1335934262615,150.206,1.8785
5115,5123,89811-25-6,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC(C)C,Training,1,1,92,0.48244963472092695,85.38,62.24410000000003,2.5177527743896517,434.434759926564,238.24299999999997,1.9731999999999998
5116,5124,89-82-7,O=C1C(=C(C)C)CCC(C)C1,Training,0,0,62,0.48764805589875265,17.07,46.39600000000003,2.7359157457166745,196.91831683475922,152.23699999999997,2.711900000000001
5117,5125,89837-94-5,O=NN(COC(=O)C)CC(=O)C,Training,1,1,68,0.2551115617188231,76.04,39.81500000000001,3.7486580781089165,191.98710676103488,174.15599999999998,0.07939999999999969
5118,5126,89-83-8,Oc1cc(ccc1C(C)C)C,Training,0,0,60,0.652274035834769,20.23,46.93280000000003,3.092719758380193,251.04973178598337,150.22099999999998,2.824020000000001
5119,5127,89-86-1,O=C(O)c1ccc(O)cc1(O),Training,0,0,58,0.5585391396988667,77.76,36.730900000000005,3.1960696621259195,292.492089776386,154.12099999999998,0.7959999999999998
5120,5128,89-87-2,O=[N+]([O-])c1ccc(cc1C)C,Training,1,1,58,0.4558415924169074,43.14,42.57040000000002,3.1960696621259204,294.1435742307893,151.16499999999996,2.21164
5121,5129,89873-24-5,[N-]=[N+]=Nc1ccc(cc1)Nc3c4ccccc4(nc2ccccc23),Training,1,1,114,0.21555043138751617,73.68,97.77970000000002,1.8808799614831913,1025.8137356883315,311.348,6.073400000000003
5122,5130,89925-00-8,O=C(N)C1(OC1)(C),Training,1,1,40,0.4421328669955202,55.620000000000005,23.551399999999997,2.5466113409770674,106.25742227201614,101.10499999999999,-0.7394000000000001
5123,5131,89930-59-6,c2cc1c3c(cn1CCC)CC4N(C)CC(=CC4(c3(c2)))C,Training,1,1,110,0.7561872584164455,8.17,88.84900000000005,1.938268198669593,722.4867353075332,280.41499999999996,3.9513000000000025
5124,5132,89-98-5,O=Cc1ccccc1Cl,Training,0,0,46,0.5466495888095015,17.07,36.83950000000001,3.1479791300397526,219.91106510209755,140.56899999999996,2.1525
5125,5133,90-00-6,Oc1ccccc1CC,Training,0,0,48,0.6032549150365024,20.23,37.48480000000001,3.0065240073265844,193.51405299160075,122.16699999999999,1.9546000000000001
5126,5134,90-02-8,O=Cc1ccccc1(O),Training,0,0,46,0.5681374031144324,37.3,33.494299999999996,3.1479791300397526,217.91106510209755,122.12299999999996,1.2047
5127,5135,9003-39-8,O=C1N(C=C)CCC1,Training,0,0,44,0.4886920431591795,20.310000000000002,31.143999999999988,2.5366819793063398,119.69694286392863,111.144,0.7523
5128,5136,90-05-1,Oc1ccccc1(OC),Training,0,0,48,0.6127725486570803,29.46,34.6588,3.0065240073265844,195.86256853719752,124.13899999999998,1.4007999999999998
5129,5137,90-12-0,c1ccc2c(c1)cccc2C,Training,0,0,54,0.5297256591150028,0.0,48.685000000000024,2.9131611636048604,369.2000235425419,142.20099999999996,3.148220000000001
5130,5138,90-13-1,c1ccc2c(c1)cccc2Cl,Training,1,0,54,0.5564479696593142,0.0,48.95800000000002,2.9131611636048604,374.03449039867854,162.61899999999997,3.4932000000000007
5131,5139,90147-18-5,O=C(OCCC)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,86,0.33159310604906395,82.58,55.646400000000014,2.5504375256066574,407.09681738976184,225.2,2.1542000000000003
5132,5140,90147-19-6,O=C(OCCCC)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,92,0.2502697064528114,82.58,60.26340000000002,2.4609371403251274,421.2512104039684,239.22699999999998,2.5443000000000007
5133,5141,90147-21-0,O=C(OC(C)C)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,86,0.3390717932666686,82.58,55.624400000000016,2.619814138754851,418.5988089588493,225.2,2.1525999999999996
5134,5142,90147-31-2,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCC,Training,1,1,86,0.4684807404455294,85.38,57.69710000000003,2.550437525606658,408.7064578641986,224.21599999999995,1.7271999999999998
5135,5143,90-19-7,O=C1C(O)=C(Oc2cc(OC)cc(O)c12)c3ccc(O)c(O)c3,Training,1,1,118,0.5352134345240502,120.36000000000001,81.13119999999999,2.355955517104805,972.3051865764031,316.26500000000004,2.2910000000000004
5136,5144,90223-04-4,Oc2ccc1c(nc(N)n1C)c2,Training,0,1,62,0.605044094071027,64.07,46.79120000000001,2.8681725874822215,433.04074784352383,163.18,0.8611
5137,5145,90301-75-0,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2)CCCl,Training,0,0,106,0.6289788094841774,110.60000000000001,68.95300000000003,2.2983776885514007,507.203931994333,289.71899999999994,-0.7525000000000004
5138,5146,90301-92-1,C(=CCl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Training,0,0,76,0.43002129025781544,0.0,66.379,3.5911849881344478,366.3033571541583,310.822,6.1631
5139,5147,90-30-2,c1ccc(cc1)Nc3cccc2ccccc23,Training,0,0,82,0.6646509169781277,12.03,73.67270000000003,2.063095014249582,623.8561251510307,219.287,4.583400000000002
5140,5148,90-33-5,O=C2Oc1cc(O)ccc1C(=C2)C,Training,0,0,66,0.6225239946244195,50.44,48.88580000000002,2.9445242725786405,511.0490520651429,176.17099999999996,1.8070199999999998
5141,5149,90421-79-7,n3c(OCC1OC1)c2ccccc2s3,Training,1,1,72,0.7225493112983317,34.65,54.85500000000003,1.8736356918855221,450.0736536922578,207.25400000000002,2.0739
5142,5150,90421-84-4,O=C2c1ccccc1SN2CC3OC3,Training,0,1,72,0.6986582654504206,34.53,55.825000000000024,2.1431807466445982,524.146674506841,207.25399999999996,1.4618
5143,5151,90-44-8,O=C2c1ccccc1Cc3ccccc23,Training,1,0,72,0.537490837646928,17.07,59.122500000000024,2.242810620815754,493.03989348241106,194.233,2.8218000000000005
5144,5152,90-46-0,OC2c3ccccc3(Oc1ccccc12),Training,1,0,74,0.7048711790158257,29.46,57.01980000000003,2.19639342717164,459.8940690888921,198.221,2.8740000000000014
5145,5153,90509-02-7,O=C(OC)Nc2nc3cc(OS(=O)(=O)c1ccc(F)cc1)ccc3([nH]2),Training,0,0,130,0.6878919485668906,110.38,86.33520000000003,1.8588423501846485,1031.0063770106108,365.34200000000004,2.6480000000000006
5146,5154,90594-13-1,n2cc(N)cc3nc1ccccn1c23,Training,1,1,68,0.5751285017935849,56.209999999999994,54.905400000000014,2.5668411342691444,611.6210716902993,184.202,1.4647
5147,5155,90597-22-1,O=C1N=C(N)C=CN1C2C=C(CO)C(O)C2(O),Training,0,0,92,0.44365802876154425,121.60000000000001,59.12880000000002,2.4123326825941547,510.517628694965,239.231,-1.9793000000000005
5148,5156,90625-53-9,O=C4C=CC(=Nc2c3ccccc3(nc1ccccc12))C(OC)=C4,Training,0,1,116,0.5276989840171091,51.55,95.58300000000006,2.040598389255929,1007.615271422829,314.3440000000001,4.129700000000002
5149,5157,90745-27-0,O=[N+]([O-])c2cccc1cccc(c12)C,Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.909384091740965,500.36373284730047,187.19799999999998,3.056420000000002
5150,5158,90811-87-3,O=C(C=Cc2ccc(Oc1ccccc1)cc2)c3ccccc3,Training,0,0,112,0.46717291705826947,26.3,92.76450000000003,1.6549465329515838,788.264830203947,300.357,5.375000000000004
5151,5159,90866-04-9,OC2COC(O)(CNc1ccc(cc1)C)C(O)C2(O),Training,0,1,106,0.4926631647915645,102.18,68.59090000000003,1.992313847137857,423.54668236456916,269.297,-0.7915800000000006
5152,5160,90-94-8,O=C(c1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C,Training,1,1,104,0.7962697212458443,23.550000000000004,84.97050000000004,2.2190020999743023,529.8919984605118,268.36,3.0496000000000016
5153,5161,91085-62-0,c1ccc(cc1)CSC(=CCl)Cl,Training,1,1,64,0.7336978725201128,0.0,57.526000000000025,2.4385806713485856,256.4908622767174,219.136,4.196300000000002
5154,5162,91-08-7,O=C=Nc1cccc(N=C=O)c1C,Training,1,1,64,0.5076416678350385,58.86,46.74200000000002,3.328074010294771,377.37292024010196,174.15899999999996,1.92962
5155,5163,91-13-4,c1ccc(c(c1)CBr)CBr,Training,0,0,54,0.7171470176457416,0.0,51.70400000000002,2.9640000939238016,185.1674941941729,263.96,3.4764000000000017
5156,5164,91134-58-6,O=C(OCC(C)C)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,92,0.34074661343513074,82.58,60.19340000000002,2.517752774389651,432.8251194521273,239.22699999999998,2.4002000000000008
5157,5165,91137-27-8,O=[N+]([O-])c2cccc1c2(cccc1C),Training,1,1,70,0.5082749800477625,43.14,55.339400000000026,2.878388742216642,505.61373284730047,187.19799999999998,3.056420000000001
5158,5166,91137-28-9,O=[N+]([O-])c1ccc2ccc(cc2(c1))C,Training,1,1,70,0.5082749800477625,43.14,55.33940000000002,2.6924724834935283,505.61373284730047,187.19799999999998,3.056420000000001
5159,5167,91-15-6,N#Cc1ccccc1(C#N),Training,0,0,46,0.5302033439887756,47.58,35.872000000000014,3.2849777388829176,281.76485559073006,128.13399999999996,1.4299600000000001
5160,5168,91-17-8,C1CCC2CCCCC2(C1),Training,0,0,58,0.4811931969340536,0.0,43.91600000000002,1.9253677344386608,80.60593781761291,138.254,3.3668000000000022
5161,5169,91182-09-1,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCCC,Training,1,1,92,0.3557345766216318,85.38,62.31410000000003,2.4609371403251283,422.86085087840524,238.24299999999994,2.1172999999999997
5162,5170,91-19-0,n1ccnc2ccccc12,Training,1,0,48,0.5412819114011972,25.78,39.53800000000002,2.888051601657992,278.23446335792846,130.14999999999998,1.6298
5163,5171,91-20-3,c1ccc2ccccc2(c1),Training,0,0,48,0.5114311994891171,0.0,43.94800000000003,2.8880516016579914,271.01518240905483,128.17399999999995,2.839800000000001
5164,5172,91-22-5,n1cccc2ccccc12,Training,1,0,48,0.5311915584041306,12.89,41.74300000000002,2.888051601657992,275.7051383449476,129.16199999999998,2.2348
5165,5173,91-23-6,O=[N+]([O-])c1ccccc1(OC),Training,1,1,58,0.4786228959968397,52.370000000000005,39.648400000000024,3.121219318886156,272.1431256273244,153.13699999999997,1.6034
5166,5174,91254-92-1,O=[N+]([O-])c1ccc2ccc3cccc4cc(O)c1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000002,2.4211312733767154,991.1396317656959,263.252,4.197800000000002
5167,5175,91254-93-2,O=[N+]([O-])c1ccc2ccc3cccc4c(O)cc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000002,2.4109446347911314,991.1396317656959,263.252,4.197800000000002
5168,5176,91254-96-5,O=[N+]([O-])c1ccc2c(O)cc4cccc3ccc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.4036512163751045,991.1396317656959,263.252,4.197800000000001
5169,5177,91254-97-6,O=[N+]([O-])c1ccc2cc(O)c4cccc3ccc1c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.39428497047225,991.1396317656959,263.252,4.197800000000001
5170,5178,91259-16-4,O=[N+]([O-])c5ccc2ccc3cccc4c1ccccc1c5(c2c34),Training,1,1,108,0.17366715134946129,43.14,94.30640000000005,2.2836195863668385,1240.4324987418463,297.3130000000001,5.645400000000003
5171,5179,91379-15-6,OCC(O)COC=CC=CC=CC=CC=CCCCC,Training,1,1,112,0.346269864925439,49.69,84.26960000000004,3.6272387380632747,338.1442792993511,278.39200000000005,3.284900000000002
5172,5180,91-44-1,O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC,Training,0,0,90,0.7614050902888262,33.45,70.78200000000004,2.60748727943089,582.2821705947141,231.29499999999993,2.9476200000000015
5173,5181,91-53-2,O(c1ccc2NC(C=C(c2(c1))C)(C)C)CC,Training,0,0,86,0.8153192987016581,21.259999999999998,68.96370000000003,2.4152699754678197,432.36152386019273,217.31199999999998,3.692700000000002
5174,5182,91540-29-3,c1ccc3c(c1)c2ccccc2C4N(CCCCC)C34,Training,1,1,102,0.5565699993186879,3.01,83.59100000000005,1.7201973789755527,579.6683055943938,263.3839999999999,4.955200000000004
5175,5183,91540-30-6,C=CCN2C3c4ccccc4(c1ccccc1C23),Training,1,1,88,0.5603645818004411,3.01,74.26300000000003,1.939069258870873,577.5121481767807,233.314,3.951000000000003
5176,5184,91549-70-1,O=C(NCCN(C)C)c2ccc3nc1ccccc1c(N)c3(c2),Training,0,1,118,0.7253218934992408,71.25,94.54860000000005,1.9619618675252568,873.4042720742472,308.3850000000001,2.2616000000000005
5177,5185,91549-71-2,O=C(NCCN(C)C)c3ccc2c(nc1ccccc1c2(N))c3,Training,0,1,118,0.7253218934992408,71.25,94.54860000000005,1.9516599610785574,873.4042720742472,308.3850000000001,2.2616000000000005
5178,5186,91575-28-9,O=C(Nc1ccc(cc1Cl)Cc2ccc(N)c(c2)Cl)C,Training,1,1,104,0.8378039146227932,55.120000000000005,84.42610000000002,2.1919030613806063,656.3169275170541,309.19599999999997,4.124800000000001
5179,5187,91575-29-0,O=C(Nc1ccc(cc1Cl)Cc2ccc(NC(=O)C)c(c2)Cl)C,Training,1,1,120,0.8520527476002205,58.2,94.31740000000002,2.157433581692651,696.7537413324869,351.2330000000001,4.501000000000002
5180,5188,91-58-7,c1ccc2cc(ccc2(c1))Cl,Training,0,1,54,0.5564479696593142,0.0,48.95800000000003,2.828901215620696,379.2844903986785,162.61899999999997,3.4932000000000007
5181,5189,91-59-8,Nc1ccc2ccccc2(c1),Training,1,1,54,0.5629544406745023,26.02,48.36040000000002,2.8289012156206956,379.28449039867843,143.189,2.4220000000000006
5182,5190,91598-91-3,O=C(Nc1ccc2ccc4c(O)ccc3ccc1c2c34)C,Training,1,1,102,0.5101656163816406,49.33,86.11450000000004,2.2380833838318606,1004.2583586166578,275.307,4.248000000000001
5183,5191,91598-92-4,O=C(Nc1ccc2ccc3ccc(O)c4ccc1c2c34)C,Training,1,1,102,0.5101656163816406,49.33,86.11450000000004,2.2391171484367853,1004.2583586166578,275.307,4.248000000000002
5184,5192,91-62-3,n1cccc2cc(ccc12)C,Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.828901215620696,379.2844903986785,143.18899999999996,2.5432200000000007
5185,5193,91626-52-7,O=C1C(=C(C=NN1S(=O)(=O)C)Cl)Cl,Training,1,0,72,0.7134800927091108,69.03,48.758800000000015,3.637136179410331,492.9912297018169,243.071,0.3577999999999999
5186,5194,91-63-4,n1c2ccccc2(ccc1C),Training,1,1,54,0.5519055037199659,12.89,46.48000000000002,2.8289012156206956,379.2844903986785,143.18899999999996,2.5432200000000007
5187,5195,91642-47-6,O=C(OCCCCC)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,98,0.24511311859576107,82.58,64.88040000000002,2.3777737567290287,435.4310989731894,253.254,2.934400000000001
5188,5196,91-64-5,O=C1Oc2ccccc2(C=C1),Training,1,0,54,0.5302216682110639,30.21,42.484000000000016,2.9353507979720246,428.5108208761056,146.14499999999998,1.793
5189,5197,91-66-7,c1ccc(cc1)N(CC)CC,Training,0,0,60,0.6380073577226646,3.24,50.003000000000036,2.738498942719903,189.2875676035994,149.23699999999997,2.532800000000001
5190,5198,91687-67-1,O=C(NCc1ccc(cc1)Cl)C(C)Br,Training,1,0,76,0.8452085466410404,29.1,61.68770000000003,2.459473724017714,310.4029664102151,276.561,2.739600000000001
5191,5199,91-68-9,Oc1cccc(c1)N(CC)CC,Training,1,1,66,0.7420806150852876,23.47,51.667800000000035,2.8535996003017368,243.34882468182084,165.236,2.2383999999999995
5192,5200,918-00-3,O=C(C)C(Cl)(Cl)Cl,Training,1,1,42,0.4963889883221809,17.07,30.971,3.7911184170869663,82.67103446305711,161.41500000000002,1.9456
5193,5201,91828-72-7,O=[N+]([O-])c4cc2c(ccc1c2(C=CC(O)C1(O)))c3ccccc34,Training,1,1,114,0.41019521370161605,83.60000000000001,88.10900000000001,2.1796497885102086,993.1402390208038,307.305,3.322300000000001
5194,5202,91-84-9,n1ccccc1N(Cc2ccc(OC)cc2)CCN(C)C,Training,0,0,112,0.7817668594270732,28.6,86.83500000000005,2.1048843505456873,525.491301034188,285.391,2.658400000000001
5195,5203,91-93-0,O=C=Nc1ccc(cc1(OC))c2ccc(N=C=O)c(OC)c2,Training,1,1,110,0.6261606368107588,77.32000000000001,80.54500000000003,2.5169828031274624,721.2279699067143,296.282,3.3054000000000014
5196,5204,91-95-2,Nc1ccc(cc1(N))c2ccc(N)c(N)c2,Training,1,1,82,0.5419332134305994,104.08,69.52759999999999,2.5020803743746223,485.037124074059,214.27200000000002,1.6824000000000001
5197,5205,919-86-8,O=P(OC)(OC)SCCSCC,Training,0,0,74,0.49613529513681476,35.53,57.081500000000034,3.5223947479401634,145.72862410467502,230.29099999999997,2.8736000000000015
5198,5206,91991-18-3,O=C(Nc1c2cc(ccc2(ns1))Cl)C,Training,1,1,72,0.8125677228540185,41.99,58.93370000000002,2.549412673749696,494.51765317885213,226.688,2.908100000000001
5199,5207,91991-19-4,O=C(Nc1c2cc(ccc2(ns1))Cl)CCl,Training,1,1,78,0.8436546927985612,41.99,63.97970000000002,2.430381208251517,511.78169530462594,261.133,3.1270000000000007
5200,5208,91991-21-8,O=C(Nc1c2cc(ccc2(ns1))Cl)CCC,Training,0,0,84,0.9077495839980055,41.99,68.16770000000002,2.30366072386033,523.678961590002,254.74199999999996,3.6883000000000017
5201,5209,91991-22-9,O=C(Nc1c2cc(ccc2(ns1))Cl)CCCC,Training,0,0,90,0.9078486935459708,41.99,72.78470000000003,2.181419406351245,538.2851923416736,268.76899999999995,4.078400000000002
5202,5210,91991-23-0,O=C(Nc1c2cc(ccc2(ns1))Cl)CC(C)C,Training,0,0,90,0.9162691850537703,41.99,72.71470000000004,2.239598475574878,550.4292465958555,268.769,3.934300000000002
5203,5211,920-37-6,N#CC(=C)Cl,Training,0,1,26,0.4082646396599957,23.79,20.605999999999995,3.348800763644439,79.38407798525417,87.50899999999999,1.26248
5204,5212,920-66-1,FC(F)(F)C(O)C(F)(F)F,Training,0,0,62,0.5427331254389618,20.23,18.1168,4.231132186198015,97.14178630198491,168.03599999999997,1.4718999999999995
5205,5213,92-06-8,c1ccc(cc1)c2cccc(c2)c3ccccc3,Training,0,0,86,0.5794896680157822,0.0,77.31400000000004,2.0535802172902335,569.7160655475085,230.30999999999997,5.0206000000000035
5206,5214,92072-09-8,O=[N+]([O-])c3ccc1c5cccc4ccc(c(c2cccc3(c12))c45)[N+](=O)[O-],Training,1,1,124,0.18196342363134224,86.28,100.96080000000005,2.2127213939771546,1391.290208613586,342.3100000000001,5.553600000000002
5207,5215,921-14-2,NN(C(C)C)C(C)C,Training,1,0,50,0.43019405172621317,29.259999999999998,36.2984,3.4642268472310964,51.54887502163468,116.20799999999998,0.9788999999999999
5208,5216,92116-66-0,n1cc(nc3c1ccc2c3(ncn2C))C,Training,0,1,74,0.5531133866977562,43.6,58.54700000000002,2.57492824054448,654.0413933819901,198.22899999999996,1.8249199999999999
5209,5217,92116-67-1,n1cc(nc2c1ccc(NC)c2(N))C,Training,0,1,72,0.6665008162018184,63.83,58.23410000000001,2.7935163503653833,478.7508472488082,188.23399999999995,1.56212
5210,5218,92130-56-8,n1cccc3c1cc(c2c3(ncn2C))C,Training,0,1,74,0.5538186600366665,30.71,60.752000000000024,2.6480914186940554,652.3207036761831,197.24099999999999,2.42992
5211,5219,92134-94-6,O=NN1CCSC1C(O)C(O)C(O)CO,Training,0,0,88,0.41432773810256385,113.59000000000002,53.85320000000004,2.5789338622743014,219.5572252253288,238.26500000000004,-1.8823000000000003
5212,5220,92134-95-7,O=NN1CCSC1C(O)C(O)C(O)C(O)C,Training,0,0,94,0.4405414499223423,113.59000000000002,58.44820000000004,2.616912083190218,242.46855956017873,252.29200000000006,-1.4938000000000007
5213,5221,92134-97-9,O=NN1C(C(=O)O)CSC1C(O)C(O)C(O)C(O)CO,Training,0,0,116,0.26490774653264804,171.11999999999998,66.41680000000002,2.7827529731655885,358.83924876242435,312.30000000000007,-3.0681999999999996
5214,5222,92180-79-5,n2c(N)n(c3ccc1nc(c(nc1c23)C)C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.5484083620362994,741.5606544292406,227.27099999999996,1.7155399999999996
5215,5223,92-24-0,c1ccc2cc3cc4ccccc4(cc3(cc2(c1))),Training,1,1,84,0.36517781288626455,0.0,78.96000000000002,2.1970695771462623,728.2526221384028,228.29399999999998,5.146200000000003
5216,5224,922-63-4,O=CC(=C)CC,Training,1,1,34,0.36208456954875373,17.07,25.49499999999999,3.234390866915873,64.33869642763739,84.118,1.1515
5217,5225,92279-99-7,n2c1ccccc1c(NCCCNCCCl)c3cccc(OC)c23,Training,1,1,126,0.3681191699242243,46.18000000000001,102.49740000000004,1.932243137079227,822.175561288235,343.85800000000006,4.027000000000003
5218,5226,92280-01-8,n2c1ccccc1c(NCCCN(CC)CCCl)c3c2CCCC3,Training,1,1,130,0.5645826506610008,28.160000000000004,104.32570000000005,1.7328036230488995,671.226702442427,345.9180000000001,4.476300000000005
5219,5227,92-31-9,n2c1ccc(cc1[s+]c3cc(N)c(cc23)C)N(C)C,Training,1,1,96,0.41642782717775,42.15,85.00940000000003,2.3182962891427334,781.0367568387873,270.381,3.6872200000000026
5220,5228,92339-11-2,O=C(NCC(O)CO)c1c(c(C(=O)NCC(O)CO)c(c(c1I)N(C(=O)C)CC(O)CN(C(=O)C)c2c(c(C(=O)NCC(O)CO)c(c(C(=O)NCC(O)CO)c2I)I)I)I)I,Training,0,0,346,0.059188514179741025,339.09,272.94999999999993,2.8415643659853815,1756.239980385607,1550.1879999999996,-1.5868999999999969
5221,5229,92-36-4,n2c1ccc(cc1sc2c3ccc(N)cc3)C,Training,1,1,84,0.6559923549408446,38.91,74.20540000000001,2.142938436784814,668.2549997559121,240.331,3.8539200000000022
5222,5230,924-16-3,O=NN(CCCC)CCCC,Training,1,1,66,0.4211123102525865,32.67,47.184000000000026,3.326343011048127,88.09284782231802,158.24499999999998,2.570000000000001
5223,5231,92433-40-4,O=C(Nc1cc3c(cc1Cl)c2ccccc2C3)C,Training,1,1,90,0.7044872667569393,29.1,73.99770000000002,2.1084219938290802,648.9370156452684,257.71999999999997,3.869600000000002
5224,5232,924-42-5,O=C(C=C)NCO,Training,0,0,40,0.35451915637473846,49.33,25.425499999999992,3.172899533850818,79.75898006442378,101.10499999999999,-0.7616000000000003
5225,5233,92-48-8,O=C1Oc2ccc(cc2(C=C1))C,Training,0,1,60,0.5522573011862888,30.21,47.22100000000002,2.873950478406101,468.46742834865574,160.17199999999997,2.10142
5226,5234,92-52-4,c1ccc(cc1)c2ccccc2,Training,0,0,58,0.5905018880213778,0.0,51.87800000000003,2.457149480139045,297.4313204906765,154.21199999999996,3.353600000000002
5227,5235,92-54-6,c1ccc(cc1)N2CCNCC2,Training,0,1,64,0.664835869226176,15.27,51.52470000000003,2.082510086938828,226.8537121839843,162.23599999999996,1.0961999999999996
5228,5236,92-55-7,O=C(OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-])C,Training,1,1,92,0.3390763961589275,108.88000000000002,51.63540000000001,2.9046603319294886,433.9517756890382,243.171,1.3126
5229,5237,92569-05-6,O=C1N(C(=O)C(Cl)Cl)CCN1c2ncc([N+](=O)[O-])s2,Training,1,1,102,0.47784790458270016,96.65,68.71740000000001,2.1701502848365894,548.606170470816,325.13300000000004,1.6236
5230,5238,92569-06-7,O=C(Nc1ncc([N+](=O)[O-])s1)NS(=O)(=O)c2ccc(cc2)C,Training,0,1,116,0.6438264183874844,131.29999999999998,79.28760000000003,2.0681458239005077,813.2628933005835,342.3580000000001,1.87012
5231,5239,92-59-1,c1ccc(cc1)N(Cc2ccccc2)CC,Training,0,0,82,0.744779946368489,3.24,69.60800000000005,2.129412813255698,407.9647893410623,211.308,3.7131000000000016
5232,5240,926-06-7,O=S(=O)(OC(C)C)C,Training,1,1,50,0.5176932527374469,43.370000000000005,31.064799999999984,3.7525745580592127,144.66635800869278,138.188,0.371
5233,5241,92-66-0,c1ccc(cc1)c2ccc(cc2)Br,Training,0,0,64,0.6945848540367182,0.0,59.57800000000003,2.4238559727704243,375.62904776215686,233.10799999999998,4.116100000000002
5234,5242,92-67-1,Nc1ccc(cc1)c2ccccc2,Training,1,1,64,0.6524355721249985,26.02,56.29040000000002,2.4238559727704247,375.62904776215686,169.227,2.9358000000000013
5235,5243,92-69-3,Oc1ccc(cc1)c2ccccc2,Training,1,0,64,0.6969384886852025,20.23,53.54280000000003,2.4238559727704247,375.62904776215686,170.211,3.0592000000000015
5236,5244,92758-43-5,Nc2ccc3ccc4cc1ccccc1c5ccc2c3c45,Training,1,1,98,0.22923894487916932,26.02,92.06440000000005,2.2149901622360453,1138.300167721219,267.331,5.319400000000003
5237,5245,92-84-2,c1ccc3c(c1)Nc2ccccc2S3,Training,0,1,68,0.5890750135634363,12.03,60.289700000000025,2.1249183216771557,391.75287485739244,199.278,3.894800000000001
5238,5246,928-73-4,O=C(O)C=NNC(=O)N,Training,0,0,50,0.32091534172599806,104.77999999999999,28.8469,3.4840511574968125,152.38196255841365,131.09099999999998,-1.2749
5239,5247,92-88-6,Oc1ccc(cc1)c2ccc(O)cc2,Training,0,0,70,0.7184688940221797,40.46,55.20760000000003,2.396509039726096,371.5796467381504,186.21,2.764800000000001
5240,5248,92887-88-2,N#CCCN(c3ccc(N=Nc1ccc2ncsc2(c1))cc3)C,Training,1,1,114,0.6167564396654837,64.64,93.73800000000001,1.7062424778692773,860.571153663573,321.40900000000005,5.061580000000003
5241,5249,92911-19-8,N(=Nc1ccc2ncsc2(c1))c3ccc(cc3)NC,Training,1,1,94,0.6964971103307306,49.64,79.78470000000003,1.8361792369321415,715.6489857236501,268.345,4.753400000000003
5242,5250,92-93-3,O=[N+]([O-])c1ccc(cc1)c2ccccc2,Training,1,1,74,0.5499294237699656,43.14,58.53240000000003,2.361069147232481,462.7406095598427,199.209,3.261800000000002
5243,5251,92-94-4,c1ccc(cc1)c2ccc(cc2)c3ccccc3,Training,0,0,86,0.5794896680157823,0.0,77.31400000000004,1.951466168669556,548.7160655475084,230.31,5.0206000000000035
5244,5252,93-05-0,Nc1ccc(cc1)N(CC)CC,Training,1,1,66,0.6932084973043754,29.259999999999998,54.415400000000034,2.798428921163266,224.09882468182084,164.25199999999998,2.115
5245,5253,93-08-3,O=C(c1ccc2ccccc2(c1))C,Training,0,1,64,0.601009735328557,17.07,53.95250000000002,2.6860346638769905,457.3860595287063,170.21099999999998,3.0424000000000015
5246,5254,93106-60-6,O=C(O)C1=CN(c2cc(c(F)cc2(C1(=O)))N3CCN(CC)CC3)C4CC4,Training,1,1,138,0.9075489986969112,65.78,97.72330000000005,1.834238302456375,927.751757198637,359.4010000000002,2.3156
5247,5255,93-15-2,O(c1ccc(cc1(OC))CC=C)C,Training,0,0,70,0.6591252605281698,18.46,53.44700000000003,2.9753267561054875,292.141794956603,178.23099999999997,2.4323000000000006
5248,5256,931-97-5,N#CC1(O)(CCCCC1),Training,0,0,50,0.4942945434148664,44.019999999999996,33.64779999999999,2.4892566858759495,130.34180215676218,125.171,1.20518
5249,5257,93261-88-2,O=C(c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-])CBr,Training,1,1,120,0.26472457129027,73.35,94.35890000000003,2.3858621225093963,888.1420467205954,386.2010000000001,5.099400000000003
5250,5258,93-27-6,O=C(Nc1ccc(cc1(OC))[N+](=O)[O-])C,Training,1,1,80,0.605871107393287,81.47,53.95210000000001,3.084745947349959,403.0988596773161,210.18899999999996,1.5617999999999999
5251,5259,932-83-2,O=NN1CCCCCC1,Training,1,1,52,0.501667610280594,32.67,35.836,2.2587454754143512,87.05865002596163,128.175,1.5438
5252,5260,93285-74-6,c1ccc6c(c1)cc4c3c6(cc2ccccc2c3C5=C4CCCC5),Training,1,1,114,0.24356069761674506,0.0,104.24200000000005,1.9339724990140494,1190.9993615762612,306.40800000000013,6.944400000000004
5253,5261,932-97-8,[N-]=[N+]=C1C=CC(=O)C=C1,Training,1,0,44,0.2583402619044026,53.470000000000006,31.91339999999999,2.9414405676539888,225.7834751254812,120.11099999999998,0.35229999999999995
5254,5262,933-75-5,Oc1c(ccc(c1Cl)Cl)Cl,Training,0,0,54,0.6324908101043021,20.23,43.13680000000001,3.3421538077705124,232.4149958700664,197.448,3.3524000000000003
5255,5263,933-78-8,Oc1cc(cc(c1Cl)Cl)Cl,Training,0,0,54,0.6324908101043021,20.23,43.13680000000001,3.3105328747224085,236.16499587006643,197.448,3.3524000000000003
5256,5264,933-88-0,O=C(c1ccccc1C)Cl,Training,1,1,52,0.5679905040929671,17.07,41.36250000000001,3.1529414466808685,255.1894333808838,154.59599999999998,2.3740200000000007
5257,5265,934-32-7,n1c(N)[nH]c2ccccc12,Training,0,1,50,0.5658999712435825,54.699999999999996,40.5061,2.876510166944625,317.37870592409797,133.15399999999997,1.1451
5258,5266,93-45-8,Oc1ccc(cc1)Nc2ccc3ccccc3(c2),Training,0,0,88,0.6493162984990817,32.26,75.33750000000003,1.9239063256573465,674.0015750695981,235.28600000000003,4.289000000000002
5259,5267,93-46-9,c1ccc2cc(ccc2(c1))Nc3ccc(cc3)Nc4ccc5ccccc5(c4),Training,1,1,134,0.34698219281138976,24.06,120.90340000000002,1.3247987440768205,1156.1923057852443,360.46000000000004,7.480200000000004
5260,5268,934-73-6,O=S(c1ccc(cc1)Cl)C,Training,0,0,54,0.63737277323457,17.07,43.78440000000002,3.003400684579817,242.28794892648057,174.65199999999996,2.0774
5261,5269,93-52-7,c1ccc(cc1)C(CBr)Br,Training,1,0,54,0.7166938223823025,0.0,51.90400000000002,2.746978188530898,183.70889642965702,263.96,3.517500000000002
5262,5270,93535-04-7,Nc1ccc(cc1)C=Cc2cccc(c2)Cl,Training,1,1,80,0.6092380415361511,26.02,71.23440000000002,2.177634284106821,500.3987204825034,229.71,4.092600000000002
5263,5271,93-58-3,O=C(OC)c1ccccc1,Training,0,0,52,0.546322425537599,26.3,37.781500000000015,2.8526279288191434,215.9590174505521,136.14999999999998,1.4732
5264,5272,935-95-5,Oc1c(c(cc(c1Cl)Cl)Cl)Cl,Training,0,0,60,0.6695808979155974,20.23,48.14680000000001,3.4555464838177836,270.8740242221354,231.89299999999997,4.005799999999999
5265,5273,93673-31-5,O4C5c3cccc2cc1c6ccccc6(ccc1c(c23)C45),Training,1,1,98,0.24022938167536195,12.53,85.52700000000004,1.9340005445493977,1077.2526737358062,268.315,5.272200000000003
5266,5274,93673-33-7,O5C6c4cccc3cc2ccc1ccccc1c2c(c34)C56,Training,1,1,98,0.24022938167536195,12.53,85.52700000000004,1.9666321234010864,1077.2526737358062,268.315,5.272200000000003
5267,5275,93673-34-8,O3C4c2cccc1c5cc6ccccc6(cc5(cc(c12)C34)),Training,1,1,98,0.24022938167536195,12.53,85.52700000000003,1.8902664209884465,1077.2526737358062,268.315,5.272200000000003
5268,5276,93673-37-1,OC2C=Cc1c3cc5cccc4C=Cc(c3(ccc1C2(O)))c45,Training,1,1,106,0.4813060414077057,40.46,90.38260000000002,1.9662504190942554,1011.3069379710645,286.33000000000004,3.897900000000003
5269,5277,93673-39-3,Oc5cccc1c5(ccc2c4C=Cc3cccc(cc12)c34),Training,1,1,98,0.29688126759726985,20.23,89.55280000000003,2.1110603906581766,1087.3305725938344,268.31500000000005,5.335600000000003
5270,5278,93-68-5,O=C(Nc1ccccc1C)CC(=O)C,Training,0,0,74,0.7416579046219026,46.17,55.106700000000025,2.649628786208871,358.0600935330302,191.22999999999993,1.91262
5271,5279,93-72-1,O=C(O)C(Oc1cc(c(cc1Cl)Cl)Cl)C,Training,0,0,82,0.8543653385157547,46.53,59.197800000000015,2.952681123248563,392.4341135811158,269.511,3.4987000000000013
5272,5280,937-40-6,O=NN(C)Cc1ccccc1,Training,1,1,58,0.4858304123477697,32.67,43.70400000000003,2.5732138592946923,222.79348430668875,150.18099999999998,1.7998
5273,5281,93-76-5,O=C(O)COc1cc(c(cc1Cl)Cl)Cl,Training,0,0,76,0.8442550207983773,46.53,54.602800000000016,2.8666294689758747,365.0942913293867,255.484,3.1102000000000007
5274,5282,93780-95-1,OC3c2ccc1cc5ccc6ccccc6(c5(nc1c2C4OC4(C3(O)))),Training,1,1,122,0.2947796237914451,65.88000000000001,95.33560000000001,1.7469841452895,1186.0293815265875,329.3550000000001,3.3890000000000033
5275,5283,93793-83-0,O=C(OCC(=O)NCCCOc1cccc(c1)CN2CCCCC2)C,Training,0,0,138,0.5468456379677686,67.87,95.32470000000006,1.6263946586255487,556.1100035826124,348.4430000000002,2.1206999999999994
5276,5284,93-79-8,O=C(OCCCC)COc1cc(c(cc1Cl)Cl)Cl,Training,0,0,100,0.4444426509694634,35.53,72.83400000000003,2.480800590764234,421.27381680333934,311.592,4.368900000000003
5277,5285,938-55-6,N=1C=NC=2C=1N=CNC=2N(C)C,Training,1,1,62,0.6595004135767215,57.7,45.126700000000014,2.6276828215443184,352.85932312414513,163.18399999999997,0.3704999999999999
5278,5286,938-73-8,O=C(N)c1ccccc1(OCC),Training,0,0,64,0.7308083074639656,52.32000000000001,46.128900000000016,2.9976300631078683,283.61195376207496,165.19199999999995,1.1842
5279,5287,93943-58-9,O=CC2=C(CC(C1=CCC(C)(C)C1)C)C(O)OC2,Training,0,1,100,0.6159769935371611,46.53,69.92780000000003,2.03912889729415,403.9617766609257,250.33799999999994,2.6031000000000004
5280,5288,939-99-1,FC(F)(F)c1ccc(cc1)CCl,Training,0,0,66,0.6010637518598146,0.0,41.00100000000002,2.92530549887868,250.00063728104428,194.583,3.4442000000000013
5281,5289,940-14-7,O=[N+]([O-])c1ccc(OC=C)cc1,Training,1,1,62,0.3912613052669894,52.370000000000005,43.92140000000002,2.846340723505505,291.67621196610224,165.14799999999997,2.1170999999999998
5282,5290,94-11-1,O=C(OC(C)C)COc1ccc(cc1Cl)Cl,Training,0,0,88,0.7814566696146591,35.53,63.18500000000003,2.5137710721643542,377.4924663857149,263.12,3.323800000000002
5283,5291,94-13-3,O=C(OCCC)c1ccc(O)cc1,Training,0,0,70,0.723052379328443,46.53,48.68030000000003,2.611171250638134,276.7262618127396,180.203,1.9589999999999999
5284,5292,94-20-2,O=C(NCCC)NS(=O)(=O)c1ccc(cc1)Cl,Training,0,0,94,0.8794576573550539,75.27000000000001,65.46320000000003,2.7503464362871206,484.77740369929194,276.745,1.7379
5285,5293,94223-87-7,n1c5ccc(cc5(cc2c1c4cccc3cccc2c34))C,Training,0,0,98,0.3686386362298839,12.89,88.41600000000004,1.984192391503657,1038.997515910278,267.331,5.343820000000004
5286,5294,94223-88-8,O=[N+]([O-])c1ccc2nc3c(cc2(c1))c5cccc4cccc3c45,Training,1,1,108,0.325018591658869,56.03,90.33340000000001,1.8986702245577498,1143.595156619394,298.30100000000004,4.943600000000003
5287,5295,94-25-7,O=C(OCCCC)c1ccc(N)cc1,Training,0,0,76,0.4529213480251256,52.32,56.04490000000003,2.481072534225339,292.660770563408,193.246,2.2257
5288,5296,94339-55-6,OC1c2cc3ccc4cccc5ccc(c2(C=CC1))c3c45,Training,1,1,100,0.44401584905497754,20.23,88.75680000000004,2.103502362262145,1010.476941776831,270.331,5.034300000000002
5289,5297,94339-56-7,OC2C=Cc1c3ccc5cccc4ccc(cc1C2)c3c45,Training,1,1,100,0.46590689185555956,20.23,88.89080000000006,2.0630673264249606,1010.4769417768312,270.331,4.514200000000002
5290,5298,94-36-0,O=C(OOC(=O)c1ccccc1)c2ccccc2,Training,0,0,90,0.5996635086620677,52.6,63.71500000000003,1.9296630435110773,482.7351541205121,242.23000000000002,2.615400000000001
5291,5299,943-93-1,O1C2CCC=CCCC=CCCC12,Training,0,0,72,0.40963642648396265,12.53,54.643000000000036,1.798429676831087,183.17001630580293,178.27499999999998,3.2204000000000015
5292,5300,94-41-7,O=C(C=Cc1ccccc1)c2ccccc2,Training,0,0,78,0.5562298197848601,17.07,66.24850000000004,2.1172786918812947,483.3581054615089,208.26000000000002,3.5827000000000018
5293,5301,944-22-9,O(CC)P(CC)(=S)Sc1ccccc1,Training,0,1,78,0.7224251548088033,9.23,68.75100000000003,2.7054883512104966,313.15785391237847,246.33700000000002,4.144600000000003
5294,5302,94-45-1,n2c1ccc(OCC)cc1sc2N,Training,1,1,68,0.7974077275753165,48.14,55.201400000000014,2.481966974516596,424.4719650273174,194.259,2.2772
5295,5303,94495-71-3,O=C4Oc1c(c(OC)c(O)c2OC3OC=CC3(c12))C5=C4C(=O)CC5,Training,1,1,122,0.7997233619771871,95.20000000000002,80.73430000000002,1.9853057259103593,1014.2417321475793,328.2760000000002,1.9820999999999998
5296,5304,94500-43-3,OCc1cc4c5ccccc5(cc3ccc2cccc1c2c34),Training,0,1,104,0.32954103958388603,20.23,93.57480000000004,2.208446266740905,1154.3480587215813,282.34200000000004,5.229500000000003
5297,5305,94500-44-4,c1ccc5c(c1)cc3ccc2cccc4c2c3c5(cc4CCl),Training,1,0,104,0.1888098175126323,0.0,97.20900000000003,2.208446266740905,1154.3480587215813,300.788,6.4760000000000035
5298,5306,94500-46-6,c1ccc2c(c1)cc3cc(c5cccc4ccc2c3c45)CCl,Training,1,0,104,0.1888098175126323,0.0,97.20900000000005,2.1908535309928214,1154.3480587215813,300.788,6.4760000000000035
5299,5307,94500-53-5,OCc2cc5cccc4ccc3cc1ccccc1c2c3c45,Training,0,1,104,0.32954103958388603,20.23,93.57480000000005,2.2293537367839202,1154.348058721581,282.34200000000004,5.229500000000003
5300,5308,94500-54-6,c1ccc2c(c1)cc3ccc4cccc5cc(c2c3c45)CCl,Training,1,0,104,0.1888098175126323,0.0,97.20900000000003,2.2293537367839193,1154.3480587215813,300.788,6.4760000000000035
5301,5309,94574-56-8,O=C(OCc1c(O)cc2C(=O)c3ccccc3(C(=O)c2(c1(O))))C,Training,1,1,116,0.7012678658758772,100.9,78.54860000000002,2.193468676738971,865.6275809285623,312.27700000000004,1.9362999999999997
5302,5310,94-58-6,O1c2ccc(cc2(OC1))CCC,Training,0,0,64,0.6676723734723985,18.46,46.56000000000003,2.2618069364467726,281.1671103240186,164.20399999999998,2.367800000000001
5303,5311,94-59-7,O1c2ccc(cc2(OC1))CC=C,Training,0,0,62,0.6201277561173599,18.46,46.46600000000002,2.3167377858533187,304.7069310172286,162.188,2.1437999999999997
5304,5312,94-62-2,O=C(C=CC=Cc1ccc2OCOc2(c1))N3CCCCC3,Training,0,0,110,0.6327883020732139,38.77,81.17000000000004,1.5596547149797815,571.3979945235308,285.343,2.997200000000001
5305,5313,94-70-2,O(c1ccccc1(N))CC,Training,0,1,54,0.6290814951669368,35.25,42.02340000000001,2.8111809171884006,210.16749419417292,137.18200000000002,1.6675000000000002
5306,5314,94740-40-6,O=NN(C(=O)C1N(C(=O)C)CCC1)CC(=O)O,Training,1,1,94,0.5331936225800383,107.35000000000001,55.55280000000002,2.7602147145797846,356.5404885166978,243.21899999999994,-0.40810000000000085
5307,5315,94-74-6,O=C(O)COc1ccc(cc1C)Cl,Training,0,0,70,0.8131158175997405,46.53,49.31980000000002,2.7194415184626908,322.63589476880867,200.62099999999998,2.11182
5308,5316,94-75-7,O=C(O)COc1ccc(cc1Cl)Cl,Training,0,0,70,0.85199274417323,46.53,49.59280000000002,2.7194415184626908,325.16521978178946,221.039,2.4568000000000003
5309,5317,94764-55-3,O=[N+]([O-])c2ccc3c1ccccc1sc3(c2),Training,1,1,78,0.467863471386403,43.14,65.98540000000003,2.409407788086353,702.3776755816397,229.26,3.9627000000000008
5310,5318,947-72-8,c1ccc2c(c1)cc(c3ccccc23)Cl,Training,1,1,72,0.476239910717608,0.0,66.46400000000003,2.638447883812873,640.957112138695,212.67899999999997,4.6464000000000025
5311,5319,947-73-9,Nc2cc1ccccc1c3ccccc23,Training,1,1,72,0.42835853156085796,26.02,65.86640000000003,2.6384478838128724,640.957112138695,193.249,3.5752000000000015
5312,5320,94-80-4,O=C(OCCCC)COc1ccc(cc1Cl)Cl,Training,0,0,94,0.5869538552286919,35.53,67.82400000000004,2.366463998272113,380.013532483327,277.14700000000005,3.7155000000000022
5313,5321,94-81-5,O=C(O)CCCOc1ccc(cc1C)Cl,Training,0,0,82,0.7886629905263893,46.53,58.55380000000003,2.404692996477168,349.6863125286536,228.675,2.8920200000000014
5314,5322,94-82-6,O=C(O)CCCOc1ccc(cc1Cl)Cl,Training,0,0,82,0.8145307694678334,46.53,58.82680000000003,2.404692996477168,352.5207793847902,249.09300000000002,3.237000000000002
5315,5323,94840-66-1,O=C(O)C(N)CSC(F)(F)C(F)F,Training,0,0,78,0.6793535046948719,63.31999999999999,39.02020000000001,3.9450552231202876,189.37319965689187,221.17499999999998,0.9894000000000005
5316,5324,94887-71-5,O=S(=O)(O)Oc1cc(cc(c1(N))Cl)Cc2cc(O)c(N)c(c2)Cl,Training,0,1,124,0.36418628308231876,135.87,88.3762,2.409523563973951,847.9039799217104,379.221,2.6357999999999997
5317,5325,95050-14-9,O=[N+]([O-])c6cccc5c1cc4cccc3ccc2ccc(c1c2c34)c56,Training,1,1,116,0.20728775802973945,43.14,101.23040000000003,1.945486551051897,1367.6092909079675,321.3350000000001,6.139600000000002
5318,5326,95-06-7,C=C(CSC(N(CC)CC)=S)Cl,Training,1,1,70,0.6748250408157072,3.24,62.970000000000034,3.766284484667463,166.44079551951015,223.79399999999998,3.0988000000000016
5319,5327,95-14-7,n1nc2ccccc2([nH]1),Training,1,0,44,0.5607362152362961,41.57,33.88869999999999,2.9546597902851044,282.28075871425636,119.12699999999998,0.9578999999999998
5320,5328,95152-79-7,O=[N+]([O-])c1ccc(cc1)c3nc2n(cc(C)s2)c3[N+](=O)[O-],Training,1,1,106,0.5456424237569132,103.58,76.55080000000002,2.1897907394773006,865.3951258502625,304.28700000000003,3.1876200000000017
5321,5329,95-16-9,n1csc2ccccc12,Training,0,0,44,0.5397735725540235,12.89,39.62000000000002,2.954659790285104,282.89393676634353,135.19099999999997,2.2963000000000005
5322,5330,951-78-0,O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2,Training,0,0,88,0.552382719533219,104.55000000000001,52.942300000000024,2.2658980772377593,479.2779559208222,228.20399999999998,-1.8226999999999998
5323,5331,951-80-4,n2c1ccccc1c(N)c3ccc(N)cc23,Training,1,1,78,0.4414472626928828,64.92999999999999,68.07380000000002,2.55225726979096,689.1378427386807,209.252,2.5523999999999996
5324,5332,95186-19-9,OCCc1c(nc(N)n2ncnc12)c3ccccc3,Training,0,0,96,0.725692877587237,89.33,71.42020000000002,2.308616927471942,707.6303631413393,255.28100000000003,0.9082999999999996
5325,5333,95-19-2,OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC,Training,0,0,148,0.3091599810177378,35.83,110.5068000000001,1.7614305431204995,317.1490803783339,352.60700000000014,5.954300000000006
5326,5334,952-23-8,n1c3cc(N)ccc3(cc2ccc(N)cc12),Training,1,1,78,0.4414472626928828,64.92999999999999,68.07380000000002,2.4397721399992816,632.1378427386805,209.25199999999998,2.5523999999999996
5327,5335,952-97-6,O=[N+]([O-])c1ccc(cc1)Sc2ccccc2,Training,1,1,80,0.5965279185654896,43.14,63.661400000000036,2.143385024320089,482.13176398410815,231.27599999999998,3.746000000000002
5328,5336,95307-47-4,O=C(O)C4(C)(CCCC2(C)(C4(CCC13(CC(O)(C(=C)C1(O))CCC23)))),Training,0,1,134,0.6439167659731055,77.76,90.29540000000004,1.7895849342493897,614.7601063032595,334.4560000000001,3.1258000000000017
5329,5337,95-33-0,n2c1ccccc1sc2SNC3CCCCC3,Training,0,0,90,0.8399410248536084,24.92,75.48570000000004,1.6372019750951294,455.88004875061125,264.419,4.2257000000000025
5330,5338,95331-48-9,O=C(N(O)c4ccc1ccc2cccc3ccc4(c1c23))C,Training,1,1,102,0.31899429732889895,40.540000000000006,85.09250000000004,2.2290504938639772,974.6408607246677,275.307,4.326100000000002
5331,5339,95389-75-6,[N-]=[N+]=Nc3nc2ccc1ccccc1c2n3C,Training,1,1,82,0.3523088494686262,66.58000000000001,67.02600000000002,2.5288424135468413,765.0076245514706,223.239,3.668300000000002
5332,5340,954-46-1,O=[N+]([O-])c3cc1ccccc1c2ccccc23,Training,1,1,82,0.35644235437100646,43.14,68.10840000000003,2.590696146592083,734.4562652641641,223.231,3.901200000000002
5333,5341,95-46-5,c1ccc(c(c1)C)Br,Training,0,0,42,0.5624635581750883,0.0,38.87900000000001,3.1348615113454477,160.49662946459569,171.03699999999998,2.7575200000000013
5334,5342,95-47-6,c1ccc(c(c1)C)C,Training,0,0,42,0.47575768534032103,0.0,35.916,3.1348615113454477,156.14811391899892,106.16799999999998,2.30344
5335,5343,95-48-7,Oc1ccccc1C,Training,0,0,42,0.5359354364287862,20.23,32.84379999999999,3.134861511345448,160.49662946459569,108.13999999999999,1.70062
5336,5344,95-49-8,c1ccc(c(c1)C)Cl,Training,0,0,42,0.5015016660067645,0.0,36.189,3.1348615113454477,160.49662946459569,126.58599999999998,2.6484200000000007
5337,5345,95-50-1,c1ccc(c(c1)Cl)Cl,Training,0,0,42,0.5285863388321962,0.0,36.46200000000001,3.1348615113454477,162.63833891467198,147.004,2.9934000000000003
5338,5346,95-51-2,Nc1ccccc1Cl,Training,0,1,42,0.5297860823199099,26.02,35.86440000000001,3.134861511345448,164.63833891467198,127.574,1.9222
5339,5347,95-54-5,Nc1ccccc1(N),Training,1,1,42,0.4839273658917496,52.04,35.2668,3.134861511345448,162.63833891467198,108.144,0.851
5340,5348,95-55-6,Oc1ccccc1(N),Training,1,1,42,0.3849667558355937,46.25,32.51919999999999,3.134861511345448,164.63833891467198,109.128,0.9743999999999999
5341,5349,95-57-8,Oc1ccccc1Cl,Training,0,0,42,0.5671077548351335,20.23,33.1168,3.134861511345448,164.63833891467198,128.558,2.0456000000000003
5342,5350,95-63-6,c1cc(c(cc1C)C)C,Training,0,0,48,0.4933927122974484,0.0,40.65300000000001,3.1716780304409156,211.2783370413565,120.19499999999998,2.611860000000001
5343,5351,95-64-7,Nc1ccc(c(c1)C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.1716780304409156,215.80766205433727,121.18299999999999,1.88564
5344,5352,95-65-8,Oc1ccc(c(c1)C)C,Training,0,0,48,0.5577043959706656,20.23,37.5808,3.1716780304409156,215.80766205433727,122.16699999999999,2.0090399999999997
5345,5353,95-68-1,Nc1ccc(cc1C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.1716780304409156,215.80766205433727,121.18299999999999,1.88564
5346,5354,95741-56-3,c1ccc5c(c1)c(c4c3cccc2cccc(c23)c4c5C)C,Training,1,1,104,0.3139786131501948,0.0,95.35800000000005,2.1042376424908253,1000.8302363943983,280.37,6.257240000000006
5347,5355,95741-57-4,c1ccc2cc3c(cc2(c1))c5cccc4cc(cc3c45)C,Training,1,1,98,0.3247432736502296,0.0,90.62100000000004,2.0152644968277538,1038.4474119296713,266.34299999999996,5.948820000000004
5348,5356,957-52-8,c1ccc4c(c1)c2cccc3c2c4(ccc3CCl),Training,1,1,86,0.40612091588278265,0.0,77.93500000000003,2.2345018001350607,742.4121453127873,250.72799999999995,5.226000000000003
5349,5357,95-77-2,Oc1ccc(c(c1)Cl)Cl,Training,0,0,48,0.6227397221533862,20.23,38.12680000000001,3.1716780304409156,222.29788705001033,163.003,2.699
5350,5358,95-78-3,Nc1cc(ccc1C)C,Training,1,1,48,0.5209726320693896,26.02,40.328400000000016,3.1716780304409156,215.80766205433727,121.18299999999998,1.88564
5351,5359,95791-46-1,c1ccc3c(c1)ccc4c2ccccc2c(cc34)Cl,Training,1,1,90,0.35140579262754695,0.0,83.97000000000004,2.337122735750299,922.3919838784873,262.739,5.799600000000003
5352,5360,95-79-4,Nc1cc(ccc1C)Cl,Training,0,1,48,0.551296349469733,26.02,40.60140000000001,3.1716780304409156,220.15617759993404,141.601,2.23062
5353,5361,958-09-8,OCC3OC(n2cnc1c(ncnc12)N)CC3(O),Training,0,1,96,0.6289933028308912,119.31,61.35500000000002,1.985350028460512,571.6385353073613,251.246,-0.9508000000000005
5354,5362,95-82-9,Nc1cc(ccc1Cl)Cl,Training,0,0,48,0.5825188519698148,26.02,40.87440000000001,3.1716780304409156,222.29788705001033,162.019,2.5756000000000006
5355,5363,95-83-0,Nc1ccc(cc1(N))Cl,Training,1,1,48,0.5397866981817153,52.04,40.2768,3.1716780304409156,222.29788705001033,142.589,1.5044
5356,5364,95840-05-4,OC1C=CC2OC2(C1(O)),Training,1,0,50,0.3263083304746979,52.989999999999995,29.81459999999999,2.161883576095793,154.38196255841365,128.12699999999998,-0.9546000000000001
5357,5365,95-84-1,Oc1ccc(cc1(N))C,Training,1,1,48,0.40297528147681455,46.25,37.2562,3.1716780304409156,220.15617759993404,123.155,1.28282
5358,5366,95-85-2,Oc1ccc(cc1(N))Cl,Training,1,0,48,0.42842497449662975,46.25,37.52920000000001,3.1716780304409156,224.29788705001033,143.573,1.6278
5359,5367,95860-07-4,O=[N+]([O-])c1ccc(c(c1)NO)C,Training,0,0,64,0.520189276712738,75.4,43.24260000000001,3.134300249949543,311.5198400095355,168.152,1.7043199999999998
5360,5368,95-87-4,Oc1cc(ccc1C)C,Training,0,0,48,0.5577043959706656,20.23,37.5808,3.1716780304409156,215.80766205433727,122.16699999999997,2.0090399999999997
5361,5369,958-93-0,n1ccccc1N(Cc2ccsc2)CCN(C)C,Training,0,0,96,0.7967911857797698,19.370000000000005,78.16000000000004,2.073203426922918,439.32736809121815,261.394,2.7113000000000005
5362,5370,95896-78-9,n1cc(nc3c1cc(c2c3(nc(N)n2C))C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.6186762168767466,741.5606544292406,227.27099999999996,1.7155399999999998
5363,5371,959-23-9,O=C(C=Cc1ccccc1)c2ccc(OC)cc2,Training,0,0,90,0.6006950368606063,26.3,72.80050000000004,2.0946899037137086,539.0694605822265,238.286,3.591300000000002
5364,5372,95-93-2,c1c(c(cc(c1C)C)C)C,Training,0,0,54,0.5114796780810564,0.0,45.39000000000002,3.2824629074535223,196.2103774276832,134.22199999999998,2.9202800000000018
5365,5373,959-33-1,O=C(C=Cc1ccc(OC)cc1)c2ccccc2,Training,0,0,90,0.6006950368606063,26.3,72.80050000000004,2.0835216937528966,539.0694605822265,238.28600000000003,3.591300000000002
5366,5374,95-94-3,c1c(c(cc(c1Cl)Cl)Cl)Cl,Training,0,0,54,0.5666155547825669,0.0,46.482000000000006,3.2824629074535223,205.9198833722299,215.894,4.3002
5367,5375,95969-40-7,[O-][N+]2(C)(CC=C(c1ccccc1)CC2),Training,0,0,74,0.4912030573577602,23.06,58.32140000000004,2.1905769197158445,340.5991788315501,189.25799999999995,2.418100000000001
5368,5376,96014-36-7,O=[N+]([O-])c3c(N)ccc2[nH]c1ccccc1c23,Training,1,1,84,0.3805104475471705,84.94999999999999,66.87150000000003,2.601448049939636,745.925182405841,227.223,2.8115000000000006
5369,5377,96018-75-6,O=CN(O)c1cccc(c1)Cl,Training,0,0,58,0.4180456110702536,40.540000000000006,41.781500000000015,2.9480500083514247,264.37241578261717,171.583,1.692
5370,5378,961-11-5,O=P(OC(=CCl)c1cc(c(cc1Cl)Cl)Cl)(OC)OC,Training,0,0,106,0.3866254509297224,44.760000000000005,78.01150000000003,3.195069219267893,538.5763442423939,365.96400000000006,5.601500000000003
5371,5379,96-11-7,C(C(CBr)Br)Br,Training,1,1,38,0.6821704282168467,0.0,40.30300000000001,2.754184786037662,25.219280948873624,280.78499999999997,2.5397000000000007
5372,5380,96-17-3,O=CC(C)CC,Training,0,0,36,0.4618018883133206,17.07,25.518999999999988,2.964900494759057,41.20310343869659,86.134,1.2314
5373,5381,96-18-4,C(C(CCl)Cl)Cl,Training,1,1,38,0.5247282741569694,0.0,31.080999999999992,2.754184786037662,25.219280948873624,147.43200000000002,2.0713999999999997
5374,5382,96-23-1,OC(CCl)CCl,Training,1,1,38,0.5470204373327194,20.23,27.446799999999993,2.7541847860376616,27.974168451037094,128.986,0.8249
5375,5383,962-32-3,O2C3c5ccccc5(c1cc4ccccc4(cc1C23)),Training,1,1,90,0.525011143629999,12.53,75.95100000000004,1.9008931106640357,818.7881607391033,244.293,4.632800000000002
5376,5384,962-58-3,O=P(Oc1nc(nc(c1)C)C(C)C)(OCC)OCC,Training,1,0,108,0.715372633783905,70.54,72.34450000000004,2.990376564858854,455.0426471169343,288.28400000000005,3.468320000000002
5377,5385,96-26-4,O=C(CO)CO,Training,1,0,36,0.4353852085134311,57.53,19.1786,2.98816088213427,44.0,90.078,-1.4599000000000002
5378,5386,96287-03-5,n1cc(N)c(c2nc3c(cccn3(c12))C)C,Training,1,1,80,0.6203478922077159,56.209999999999994,64.37940000000002,2.6026753617169036,696.8679005773128,212.256,2.0815399999999995
5379,5387,96-29-7,ON=C(C)CC,Training,1,0,36,0.2911398403892525,32.59,25.186499999999988,3.2188150560434132,58.568425030288566,87.122,1.2465
5380,5388,96301-34-7,O=C1C=C(C)C4(C(=C1)CCC2C4(CCC3(C(=O)CCC23)(C)))(C),Training,0,0,118,0.6695977993795551,34.14,86.24000000000005,1.7527566409787332,625.618502199986,298.426,4.253500000000003
5381,5389,96-31-1,O=C(NC)NC,Training,0,0,36,0.4132723717850116,41.13,23.515399999999993,2.98816088213427,46.75488750216347,88.11,-0.4548000000000001
5382,5390,96-33-3,O=C(OC)C=C,Training,0,0,34,0.33962825058753815,26.3,22.21299999999999,3.234390866915873,65.94833690207419,86.08999999999999,0.34540000000000004
5383,5391,96-34-4,O=C(OC)CCl,Training,0,0,36,0.3590618766690068,26.3,22.735999999999994,2.98816088213427,46.75488750216347,108.524,0.3982
5384,5392,96346-61-1,O=C5C=C4C(=C3C(c1ccc(cc1)N(C)C)CC2(C)(C(CCC2(O)(CCCO))C3CC4))CC5,Training,0,0,178,0.6521797320674584,60.77000000000001,132.3016,1.6246478942477516,990.6242837106137,449.6350000000004,5.155700000000007
5385,5393,96-37-7,CC1CCCC1,Training,0,0,36,0.42179147361668384,0.0,27.631999999999984,2.184105569636068,33.30296890880646,84.162,2.1965000000000003
5386,5394,96383-86-7,Oc3ccc4ccc2c(ccc1c2(C=CC(O)C1(O)))c4(c3),Training,1,1,104,0.553649419328305,60.69,83.11940000000001,2.115851559219658,895.7385189061036,278.307,3.1197000000000017
5387,5395,963-89-3,n3c1ccc(cc1c(c4ccc2ccccc2c34)C)C,Training,1,1,96,0.3130929426158614,12.89,86.22900000000004,2.2801691529261157,967.2867569201643,257.33599999999996,5.158040000000003
5388,5396,96-45-7,N1C(NCC1)=S,Training,1,0,34,0.40178338478966236,24.06,28.603399999999997,2.3673518510178746,63.19344939991072,102.162,-0.5358999999999998
5389,5397,96-47-9,O1CCCC1C,Training,0,0,36,0.4299172783206054,9.23,24.64799999999999,2.184105569636068,37.20310343869659,86.13399999999999,1.1853
5390,5398,96-48-0,O=C1OCCC1,Training,0,0,34,0.3967776605314054,26.3,20.192999999999994,2.3673518510178746,59.94833690207419,86.09,0.3234
5391,5399,96-50-4,n1ccsc1N,Training,1,1,32,0.5215253330648401,38.91,26.526400000000002,3.049648321313926,112.35361803232175,100.146,0.7253000000000001
5392,5400,96-54-8,c1ccn(c1)C,Training,0,0,32,0.4392057746620909,4.93,25.41299999999999,3.049648321313926,107.4988650600484,81.11799999999998,1.0251
5393,5401,965-52-6,O=C(NN=Cc1oc(cc1)[N+](=O)[O-])c2ccc(O)cc2,Training,1,1,102,0.499387662026941,117.97000000000001,68.52940000000001,1.9654215364791057,659.9872474445725,275.21999999999997,1.6573
5394,5402,96563-01-8,O=C(O)C(N)CSC(F)(F)C(F)Cl,Training,0,0,78,0.7069316938168012,63.31999999999999,43.76520000000001,3.9450552231202876,192.61831215472841,237.63,1.2587000000000006
5395,5403,96563-06-3,c1ccc3c(c1)c2cc(c(cc2C3C)C)C,Training,1,0,80,0.6002679336659499,0.0,68.86900000000003,2.338137994127126,564.2461480497744,208.30399999999997,4.435640000000003
5396,5404,96563-07-4,c1ccc3c(c1)c2cc(ccc2C3C)C,Training,1,1,74,0.591273939129921,0.0,64.13200000000003,2.339996625038721,523.3115615848764,194.27699999999996,4.127220000000002
5397,5405,96563-08-5,c1ccc3c(c1)c2c(cccc2C3C)C,Training,1,1,74,0.591273939129921,0.0,64.13200000000003,2.3923898468714375,523.3115615848764,194.27699999999996,4.127220000000002
5398,5406,96563-09-6,c1cc(cc3c1c2ccc(cc2C3C)C)C,Training,0,1,80,0.6002679336659499,0.0,68.86900000000003,2.2982599765522242,512.7461480497744,208.30399999999997,4.435640000000003
5399,5407,96563-10-9,Fc2ccc3c1ccc(F)cc1C(c3(c2))C,Training,1,1,80,0.6216220029568547,0.0,59.31100000000003,2.2982599765522242,521.443179140968,216.23,4.097000000000002
5400,5408,96563-11-0,Fc2ccc3c1ccccc1C(c3(c2))C,Training,1,1,74,0.6007323342869243,0.0,59.35300000000003,2.324785122332467,528.6119516101977,198.23999999999998,3.957900000000002
5401,5409,96614-59-4,O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=CCl)Cl,Training,1,1,136,0.31974562739290724,158.82,89.66840000000002,4.66344510050901,517.021666171834,402.256,-0.12619999999999904
5402,5410,96-64-0,O=P(F)(OC(C)C(C)(C)C)C,Training,0,0,68,0.6125948991951918,26.3,44.64050000000002,4.097767717974698,167.7696121417746,182.17499999999998,3.2300000000000013
5403,5411,96-67-3,O=[N+]([O-])c1cc(N)c(O)c(c1)S(=O)(=O)O,Training,0,0,82,0.21662424289431065,143.76,48.988200000000006,3.5947539886334807,522.6688113613133,234.189,0.12929999999999997
5404,5412,96687-77-3,O=C(O)C4N(C(=O)CCSSCCC(=O)N2C(C(=O)O)CSC2(c1ccccc1(O)))C(c3ccccc3(O))SC4,Training,0,0,214,0.2108034685104874,155.68,157.30119999999968,1.2877175546693462,1169.2147409778124,624.7840000000002,4.014000000000003
5405,5413,96-69-5,Oc1cc(c(cc1C(C)(C)C)Sc2cc(c(O)cc2C)C(C)(C)C)C,Training,0,0,136,0.6468828904092667,40.46,107.21060000000006,2.537011223267222,725.6403481817905,358.54700000000014,6.460840000000006
5406,5414,96839-34-8,O=[N+]([O-])c1cccc(c1CO)[N+](=O)[O-],Training,0,1,74,0.5752578719806516,106.51000000000002,45.67360000000001,3.3940405061093935,357.4165861464257,198.13399999999996,0.9952999999999996
5407,5415,968-81-0,O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)C(=O)C,Training,0,0,120,0.8305743326907693,92.34,82.17270000000003,1.9983584904180298,646.6249497468594,324.4020000000001,2.2098000000000004
5408,5416,96910-70-2,O=CC23(C(=CC1CC(C)(C)CC1C3(C)(C2))CO),Training,1,1,94,0.5887222439477218,37.3,66.38480000000004,2.040707317567271,409.1448824383832,234.33899999999994,2.566400000000001
5409,5417,96910-71-3,O=CC2=CC1(O)(CC(C)(C)CC1C3(C)(CC23(C=O))),Training,1,1,98,0.7591744233038519,54.37,66.82280000000004,2.1518975662271314,478.1303860297527,248.32199999999995,1.8879
5410,5418,96910-73-5,O=CC1=CC(C)C2CC(C)(C)CC2(O)(C=C1(C=O)),Training,1,0,98,0.7609171218127954,54.37,68.91280000000003,2.510958208544723,444.65506710308614,248.32199999999997,2.054
5411,5419,96-91-3,O=[N+]([O-])c1cc(N)c(O)c(c1)[N+](=O)[O-],Training,1,0,74,0.31277551741940296,132.53,45.827999999999996,3.4275044779343165,416.1731577182378,199.12199999999999,0.7907999999999997
5412,5420,96918-15-9,o1ccc2cc3ccc4cccc5ccc(c12)c3c45,Training,1,1,88,0.3343847860361443,13.14,79.91800000000005,2.2685269523334863,1036.9638030765223,242.277,5.330200000000002
5413,5421,96918-17-1,O=[N+]([O-])c1oc2c(c1)cc3ccc4cccc5ccc2c3c45,Training,1,1,104,0.24054458372746504,56.28,86.57240000000004,2.106438683678538,1187.1978290185534,287.27400000000006,5.238400000000002
5414,5422,96918-24-0,o1ccc2c1cc3ccc4cccc5ccc2c3c45,Training,1,1,88,0.3343847860361443,13.14,79.91800000000005,2.268526952333487,1036.9638030765223,242.277,5.330200000000003
5415,5423,96918-27-3,O=[N+]([O-])c1oc2cc3ccc4cccc5ccc(c2(c1))c3c45,Training,1,1,104,0.24054458372746504,56.28,86.57240000000004,2.1064386836785376,1187.1978290185534,287.27400000000006,5.238400000000002
5416,5424,96-98-0,O=C(O)c1ccc(c(c1)[N+](=O)[O-])C,Training,1,1,68,0.5545811672294876,80.44,44.79270000000001,3.267052212361692,372.4068180287228,181.14699999999996,1.6014199999999998
5417,5425,96-99-1,O=C(O)c1ccc(c(c1)[N+](=O)[O-])Cl,Training,1,1,68,0.585764651799086,80.44,45.06570000000001,3.267052212361692,376.7553335743196,201.56499999999997,1.9464
5418,5426,97-00-7,O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])Cl,Training,1,1,68,0.5431080805091585,86.28,44.76080000000001,3.267052212361692,378.8970430243959,202.55299999999997,2.1564000000000005
5419,5427,97-02-9,O=[N+]([O-])c1ccc(N)c(c1)[N+](=O)[O-],Training,1,1,68,0.4184019522317551,112.30000000000001,44.163199999999996,3.267052212361692,376.14215552223243,183.123,1.0852
5420,5428,97055-37-3,O=C(O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl,Training,1,1,70,0.6326594241949826,37.3,51.50280000000001,4.940456913984027,199.88411903840284,272.342,3.1713000000000005
5421,5429,97055-38-4,O=C1OC(OC)C(=C1Cl)C(Cl)Cl,Training,1,1,68,0.5370313172713299,35.53,45.262000000000015,2.947388104180231,236.1928094887362,231.462,1.8123
5422,5430,97136-66-8,Nc1ccc(cc1)C=Cc2ccc(cc2)C,Training,1,1,80,0.5913385117285661,26.02,70.96140000000003,2.1451719267172638,430.3483304571821,209.292,3.747620000000002
5423,5431,97166-13-7,CC(C(CBr)Br)Cl,Training,1,1,44,0.6611246347104237,0.0,41.82400000000001,3.144208207369825,46.954453363209694,250.361,2.772100000000001
5424,5432,97-18-7,Oc1c(cc(cc1Sc2cc(cc(c2(O))Cl)Cl)Cl)Cl,Training,0,0,100,0.7079213197705984,40.46,80.3766,2.4729202264566297,590.6118891901951,356.0569999999999,5.862600000000001
5425,5433,97-23-4,Oc1ccc(cc1Cc2cc(ccc2(O))Cl)Cl,Training,1,0,88,0.8647127178367139,40.46,69.03960000000002,2.370227579270102,503.61088041818437,269.127,3.9954000000000005
5426,5434,97-24-5,Oc1ccc(cc1Sc2cc(ccc2(O))Cl)Cl,Training,0,0,88,0.8505061179855621,40.46,70.35660000000001,2.370227579270102,508.6970467453647,287.16700000000003,4.555800000000002
5427,5435,97-32-5,O=C(Nc1ccccc1)c2ccc(OC)c(c2)[N+](=O)[O-],Training,1,1,102,0.6849934340112487,81.47,74.04360000000003,2.2656881588816358,640.8770925467024,272.26,2.8557000000000015
5428,5436,97389-17-8,n2cc(nc3cc(c1c(nc(N)n1C)c23)C)C,Training,1,1,86,0.6344439144723893,69.62,67.69640000000001,2.597300529533811,741.5606544292406,227.27099999999996,1.7155399999999998
5429,5437,97-41-6,O=C(OCC)C1C(C=C(C)C)C1(C)(C),Training,0,0,80,0.5122374841803435,26.3,56.82500000000004,2.6588530245812474,259.49529453537843,196.28999999999996,2.7879000000000014
5430,5438,97-42-7,O=C(OC1C(=CCC(C(=C)C)C1)C)C,Training,0,0,78,0.49882618094456793,26.3,56.84900000000004,2.662549845627343,276.0463166175518,194.27399999999994,2.850500000000001
5431,5439,97461-39-7,O=C(OC(C)(C)C)C=Cc1oc(cc1)[N+](=O)[O-],Training,1,1,92,0.3500645942498761,82.58,60.24140000000002,2.6413283639729905,452.6720016392287,239.22699999999998,2.542700000000001
5432,5440,97461-41-1,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC(C)(C)C,Training,1,1,98,0.5060558740473725,85.38,66.86110000000004,2.526396418249071,468.66711499475736,252.26999999999995,2.3632999999999997
5433,5441,97461-42-2,O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCCCC,Training,1,1,98,0.3494311584890384,85.38,66.93110000000003,2.3777737567290287,437.04073944762627,252.26999999999992,2.5074000000000005
5434,5442,97461-43-3,O=C(OC)C(=Cc1oc(cc1)[N+](=O)[O-])C,Training,1,1,80,0.3289961228763351,82.58,51.02940000000001,2.8884053313465152,417.8921238288699,211.17299999999997,1.7641
5435,5443,97467-07-7,c1ccc(cc1)C2=CC=[N+](C)CC2,Training,1,0,66,0.5711629937320435,3.01,56.15140000000003,2.286487452870546,346.64704302439577,172.25099999999992,2.1868
5436,5444,97483-08-4,O=P(Oc1c(cc(cc1Cl)C)Cl)(OC)OC,Training,0,1,90,0.7816940690580461,44.760000000000005,63.45150000000003,3.108550682382983,404.5123164021044,285.063,4.081520000000002
5437,5445,97509-27-8,O=[N+]([O-])c2c3ccccc3(cc1c2(C=CC(O)C1(O))),Training,1,1,96,0.6054017591155579,83.60000000000001,70.60300000000001,2.4325215261634354,707.9033363128012,257.245,2.1691000000000007
5438,5446,97509-29-0,O=[N+]([O-])c2c3ccccc3(cc1C=CC(O)C(O)c12),Training,0,1,96,0.6054017591155579,83.60000000000001,70.60300000000001,2.4466103601293154,707.9033363128012,257.245,2.1691
5439,5447,97-52-9,O=[N+]([O-])c1ccc(N)c(OC)c1,Training,1,1,64,0.4083069985344587,78.39,44.06080000000001,3.134300249949543,311.5198400095355,168.152,1.1856
5440,5448,97-53-0,Oc1ccc(cc1(OC))CC=C,Training,0,0,64,0.6932796632293877,29.46,48.559800000000024,2.9595595472247798,279.16711032401867,164.20399999999998,2.1292999999999997
5441,5449,97534-21-9,O=C(Nc1ccccc1)C2C(=O)NC(NC2(=O))=S,Training,0,0,92,0.5079843621993272,87.30000000000001,67.44510000000001,2.113806079139532,509.5947921589542,263.27799999999996,-0.2278000000000001
5442,5450,97-54-1,Oc1ccc(C=CC)cc1(OC),Training,0,0,64,0.7269926580745424,29.46,49.36680000000003,3.0458289647057484,289.8900954855593,164.20399999999998,2.4339000000000004
5443,5451,97546-74-2,O=C(NC(CO)C(O)CO)C1CC([N+](=O)C1(C)(C))(C)C,Training,0,0,116,0.49399896139743965,109.87,72.00150000000005,2.8521238382474685,394.2227541440186,289.35200000000003,-0.8272999999999988
5444,5452,97-56-3,N(=Nc1ccccc1C)c2ccc(N)c(c2)C,Training,1,1,86,0.6008050688597392,50.739999999999995,70.94640000000003,2.262725897212121,559.1438223871523,225.295,4.301040000000002
5445,5453,97576-08-4,O=[N+]([O-])c1ccc2ccc4c5C=CC(O)C(O)c5(cc3ccc1c2c34),Training,1,1,122,0.3145439536000152,83.60000000000001,96.80100000000002,2.016178266621387,1211.0899966672882,331.3270000000001,3.913300000000002
5446,5454,97606-15-0,c2c3c1cscc1C4NC4(c3(cs2)),Training,1,1,64,0.6554849418584517,21.94,56.24970000000002,2.1302838621203626,438.3360162491804,205.307,3.175600000000001
5447,5455,97629-28-2,O=[N+]([O-])c1cc(N)c(c(c1(N))C)C,Training,1,1,70,0.3883089581491963,95.17999999999999,51.3952,3.4973813605379926,374.1421555222324,181.195,1.37604
5448,5456,97629-64-6,O=[N+]([O-])c1c(N)cc(c(N)c1C)C,Training,0,1,70,0.38830895814919625,95.17999999999999,51.39520000000001,3.528354265248704,374.1421555222324,181.19499999999996,1.37604
5449,5457,97-63-2,O=C(OCC)C(=C)C,Training,0,0,46,0.3970055975202388,26.3,31.446999999999985,3.4904530666021536,105.09616281328597,114.14399999999999,1.1256000000000002
5450,5458,97672-08-7,N#CCc2cn(N=O)c1ccccc12,Training,1,0,68,0.6733688287644464,58.15,52.44800000000002,2.7403844241211512,521.6368995025139,185.186,2.23688
5451,5459,97747-88-1,O=C5C=C4C(=C3C(c1ccc(cc1)N(C)C)CC2(C)(C(CCC2(O)(C=CCO))C3CC4))CC5,Training,0,0,176,0.6426220232296085,60.77000000000001,132.20760000000004,1.648116265888307,1033.4516367228553,447.6190000000003,4.931700000000005
5452,5460,97-77-8,C(N(CC)CC)(=S)SSC(N(CC)CC)=S,Training,0,1,94,0.5731348904238733,6.48,86.22000000000004,4.041784405967148,200.8589190857419,296.552,3.6212000000000026
5453,5461,97851-13-3,O=[N+]([O-])c1cc(ccc1(O))c2cccc(c2(O))[N+](=O)[O-],Training,0,1,102,0.6546924960522635,126.74000000000001,68.5164,2.633051049896548,713.0888897363247,276.204,2.5812000000000004
5454,5462,97851-14-4,O=[N+]([O-])c1cccc(c1)c2ccc(O)c(c2)[N+](=O)[O-],Training,1,0,96,0.6739654421543468,106.51000000000002,66.8516,2.5290392301436677,668.9193606605909,260.205,2.8756000000000013
5455,5463,97-86-9,O=C(OCC(C)C)C(=C)C,Training,0,0,58,0.4430772403067042,26.3,40.611000000000004,3.502986511184309,136.19301755138517,142.19799999999998,1.7617
5456,5464,97-88-1,O=C(OCCCC)C(=C)C,Training,0,0,58,0.3402461316750794,26.3,40.681000000000004,3.3124694776007457,127.21928094887362,142.198,1.9058
5457,5465,97-90-5,O=C(OCCOC(=O)C(=C)C)C(=C)C,Training,0,0,78,0.37846712598231386,52.6,51.54600000000002,3.5718875165673554,237.29556359515865,198.21799999999996,1.2249999999999999
5458,5466,97919-22-7,O=S(=O)(Nc1nc2cccc(c2(nc1))Cl)c3ccc(N)cc3,Training,0,0,112,0.717438918418071,97.97,86.2109,1.9665535347130523,942.7189947740089,334.78800000000007,2.6662
5459,5467,97931-39-0,O=[N+]([O-])c3c5ccccc5(c2ccc1cccc4c1c2c3CC4),Training,1,1,110,0.2768762511791364,43.14,93.02240000000005,2.183434943140757,1144.8244781730398,299.3290000000001,5.153000000000003
5460,5468,97931-40-3,O=[N+]([O-])c4c1ccc2cccc3ccc(c1c23)c5c4C(O)CCC5,Training,0,1,118,0.3095773214205561,63.370000000000005,94.69820000000004,2.1218264008307166,1116.6143497409864,317.3440000000001,4.861900000000003
5461,5469,97975-05-8,O=C1NC(=O)N(C=C1CCCCl)C2OC(CO)C(O)C2,Training,0,0,112,0.6270276093352677,104.55000000000001,71.98330000000001,2.2775008166270725,569.7014888498776,304.73,-0.6513000000000009
5462,5470,97-99-4,OCC1OCCC1,Training,0,0,42,0.510634486072128,29.46,26.05979999999999,2.1399633186493645,48.041843979966416,102.13300000000001,0.15769999999999995
5463,5471,98-00-0,OCc1occc1,Training,0,0,38,0.562462027989617,33.370000000000005,24.630799999999994,2.762608341443769,120.63609436412281,98.10099999999998,0.7719
5464,5472,98-01-1,O=Cc1occc1,Training,1,0,36,0.4896950193353882,30.21,24.095499999999994,2.962094525806721,141.1235805057187,96.08499999999998,1.0921
5465,5473,98025-31-1,O=C(O)C(N)CSC(=C(Cl)Cl)Cl,Training,1,1,70,0.800691885047855,63.31999999999999,52.6542,3.846350305412855,204.87001325209462,250.53400000000002,1.9745000000000004
5466,5474,98033-21-7,Oc3ccc4ccc2ccc1c(ccn1C)c2c4(c3),Training,1,1,92,0.4629862852938187,25.16,79.59580000000003,2.3531867738339005,934.1144172463221,247.297,4.190300000000002
5467,5475,98033-22-8,Oc2ccc3ccc1ccc4c(c1c3(c2))CCN4C,Training,1,1,94,0.6141223209026742,23.47,80.09280000000004,2.2215750809307924,807.0708384805279,249.31299999999996,3.6909000000000027
5468,5476,98033-23-9,Oc2ccc3ccc1ccc(cc1c3(c2))NC,Training,1,0,84,0.615810252056141,32.26,72.66550000000004,2.466699818000111,703.6757073698409,223.275,3.740300000000002
5469,5477,98033-24-0,Oc3ccc4ccc2ccc1nc(oc1c2c4(c3))C,Training,1,0,92,0.4760916744290726,46.260000000000005,75.42280000000004,2.3470121166708475,937.601285547578,249.26899999999998,4.148220000000002
5470,5478,98033-25-1,Oc3ccc4ccc2ccc1c(nc(n1C)C)c2c4(c3),Training,1,1,98,0.48807403501898305,38.050000000000004,82.12780000000002,2.3464287282204617,982.701711959418,262.31199999999995,3.8937200000000027
5471,5479,98033-26-2,Oc3ccc4ccc2ccc1[nH]c(nc1c2c4(c3))C,Training,1,1,92,0.4637919704019623,48.91,77.50750000000004,2.3470121166708475,937.601285547578,248.285,3.883320000000002
5472,5480,98046-72-1,ONc3cnc1c(nc2c(cccn12)C)c3C,Training,1,1,86,0.6272155773128608,62.45,65.37620000000001,2.51162287463752,717.1659200694506,228.255,2.30044
5473,5481,98046-73-2,ONc3cnc2c(nc1ccccn12)c3,Training,1,1,74,0.5865256014453576,62.45,55.902200000000015,2.43438939917923,631.4407812144243,200.20100000000002,1.6835999999999998
5474,5482,98046-74-3,O=[N+]([O-])c3cnc1c(nc2c(cccn12)C)c3C,Training,1,1,90,0.48482688645018623,73.33,66.62140000000001,2.5031165332986176,791.4678057705536,242.238,2.40754
5475,5483,98046-75-4,O=[N+]([O-])c3cnc2c(nc1ccccn12)c3,Training,1,1,78,0.45687747348283125,73.33,57.14740000000001,2.409407788086353,704.1779446414199,214.18400000000003,1.7906999999999995
5476,5484,98-07-7,c1ccc(cc1)C(Cl)(Cl)Cl,Training,1,1,54,0.5558623465646266,0.0,45.679000000000016,2.966043178581663,199.84124603366342,195.47599999999997,3.513300000000001
5477,5485,98079-51-7,O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCNC(C)C3)CC,Training,1,1,134,0.8820346880702982,74.57,90.43500000000004,2.308728008612519,910.3718189115058,351.3530000000001,1.7958999999999998
5478,5486,98-08-8,FC(F)(F)c1ccccc1,Training,0,0,54,0.5274607455911078,0.0,31.444,2.9660431785816628,199.8412460336634,146.111,2.705400000000001
5479,5487,98090-89-2,c2cc1ccc3c4c1c(c2)Cc4(ccc3C),Training,1,1,76,0.37637616050167033,0.0,68.99700000000003,2.4011666678296937,735.6926881191939,204.27199999999996,4.205620000000003
5480,5488,98096-09-4,O=C1c4cccc3ccc2c(ccc1c2c34)C,Training,1,1,80,0.41127151140031315,17.07,72.33900000000004,2.574346616850028,905.5000478947836,218.25499999999997,3.6904200000000023
5481,5489,98105-99-8,O=C(O)C2=CN(c1ccc(F)cc1)c3cc(c(F)cc3(C2(=O)))N4CCNCC4,Training,0,1,144,0.7242506066069617,74.57,101.50300000000004,2.013164855730169,1120.2294594201444,385.3700000000002,2.3767000000000005
5482,5490,98-11-3,O=S(=O)(O)c1ccccc1,Training,0,0,54,0.6184655094191568,54.370000000000005,36.25660000000001,3.2186466288823383,301.02463059505703,158.178,0.9333000000000001
5483,5491,98151-91-8,O=[N+]([O-])c1ccc2ccc5c3c(ccc1c23)cc4C=CC(O)C(O)c45,Training,1,1,122,0.3145439536000152,83.60000000000001,96.80100000000004,2.032988340543686,1211.0899966672882,331.327,3.9133000000000044
5484,5492,98151-92-9,Nc1ccc2ccc4c5ccccc5(cc3ccc1c2c34),Training,1,1,98,0.22923894487916932,26.02,92.06440000000003,2.2144030670666157,1138.300167721219,267.331,5.319400000000003
5485,5493,98-15-7,FC(F)(F)c1cccc(c1)Cl,Training,0,0,60,0.5744156718960564,0.0,36.454000000000015,3.0599016922179834,254.1077532761268,180.55599999999998,3.3588000000000005
5486,5494,98-16-8,FC(F)(F)c1cccc(N)c1,Training,0,0,60,0.5801714244373364,26.02,35.8564,3.0599016922179834,254.10775327612674,161.12599999999998,2.2875999999999994
5487,5495,98-29-3,Oc1ccc(cc1(O))C(C)(C)C,Training,0,0,66,0.5808370712927261,40.46,48.47160000000004,3.138261335720987,284.3803204812324,166.21999999999997,2.3953000000000007
5488,5496,98-30-6,O=S(=O)(c1ccc(O)c(N)c1)C,Training,0,0,66,0.491623942447673,80.39,45.62900000000001,3.327295999016508,397.1125573446092,187.21999999999997,0.37790000000000024
5489,5497,98-33-9,O=S(=O)(O)c1ccc(N)c(c1)C,Training,0,0,66,0.5036025797131188,80.39,45.40600000000001,3.327295999016508,397.1125573446092,187.21999999999997,0.8239200000000002
5490,5498,98-37-3,O=S(=O)(O)c1ccc(O)c(N)c1,Training,0,0,66,0.333081986713634,100.62,42.33380000000001,3.327295999016508,398.0091542968489,189.19199999999998,0.22110000000000019
5491,5499,98447-32-6,O=C(Nc1c2ccc(cc2(ns1))Cl)CCl,Training,1,1,78,0.8436546927985612,41.99,63.97970000000002,2.406425296526134,511.78169530462594,261.133,3.1270000000000007
5492,5500,98447-34-8,O=C(Nc1c2ccc(cc2(ns1))Cl)CCC,Training,0,0,84,0.9077495839980055,41.99,68.16770000000002,2.281881780476301,523.678961590002,254.74199999999996,3.6883000000000017
5493,5501,98447-35-9,O=C(Nc1c2ccc(cc2(ns1))Cl)C(C)C,Training,0,0,84,0.8906643887363357,41.99,68.09770000000003,2.354221008732133,535.7641262440612,254.742,3.544200000000002
5494,5502,98451-51-5,O=[N+]([O-])c1cccc(N)c1CO,Training,0,1,64,0.3855019856702798,89.39,43.43160000000001,3.273519667279329,311.5198400095355,168.152,0.6693
5495,5503,98-46-4,O=[N+]([O-])c1cccc(c1)C(F)(F)F,Training,0,0,70,0.5053629591856786,43.14,38.09840000000001,3.131063793808188,334.75469402545093,191.10799999999995,2.613600000000001
5496,5504,98-47-5,O=[N+]([O-])c1cccc(c1)S(=O)(=O)O,Training,0,0,70,0.4359959731213461,97.51,42.911000000000016,3.291324672397669,438.0927627293939,203.17499999999995,0.8414999999999999
5497,5505,98499-59-3,c1ccc(cc1)NCSC,Training,1,0,54,0.6692004385893101,12.03,48.44670000000002,2.426522346587954,173.872282370036,153.24999999999997,2.4190000000000005
5498,5506,98499-61-7,O=C(c1ccccc1(NCSC))C,Training,0,1,70,0.591214978816156,29.1,58.45120000000002,2.8449256407269354,298.73114931490306,195.28699999999998,2.621600000000001
5499,5507,98-51-1,c1cc(ccc1C)C(C)(C)C,Training,0,0,60,0.5293048449815112,0.0,49.87900000000003,2.993754788259927,223.21037742768323,148.24899999999997,3.2925200000000014
5500,5508,98-55-5,OC(C)(C)C1CC=C(C)CC1,Training,0,0,64,0.5752598158037694,20.23,47.39580000000002,2.538575736088507,162.20181564730422,154.25299999999996,2.503700000000001
5501,5509,98-56-6,FC(F)(F)c1ccc(cc1)Cl,Training,0,0,60,0.5744156718960564,0.0,36.454000000000015,2.993754788259927,236.8577532761268,180.556,3.3588000000000013
5502,5510,98-57-7,O=S(=O)(c1ccc(cc1)Cl)C,Training,0,0,60,0.6763012329230995,34.14,44.56180000000002,3.2015159310664942,339.2082525456591,190.65099999999998,1.7435
5503,5511,98600-98-7,OC3C=Cc2c1cc4ccccc4(cc1c(cc2C3(O))C),Training,1,1,104,0.6142795458989967,40.46,86.19160000000004,2.1469142507613332,892.8414336788007,276.33500000000004,3.722520000000002
5504,5512,98601-00-4,OC2C=Cc1cc3c4ccccc4(cc(c3(cc1C2(O)))C),Training,1,1,104,0.6142795458989967,40.46,86.19160000000004,2.1394637124733333,892.8414336788007,276.33500000000004,3.722520000000002
5505,5513,98601-01-5,OC2C=Cc1cc3c(cc1C2(O))c4ccccc4(cc3C),Training,1,1,104,0.6142795458989967,40.46,86.19160000000002,2.148554853943623,892.841433678801,276.33500000000004,3.722520000000002
5506,5514,98601-02-6,Oc4cccc1c4(cc(c2cc3C=CC(O)C(O)c3(cc12))C),Training,1,1,110,0.5563047425092339,60.69,87.85640000000002,2.160783778355346,940.4568303440394,292.33400000000006,3.4281200000000025
5507,5515,98640-41-6,O=C(O)C(N)CSC(F)(F)C(F)(F)C(F)F,Training,0,0,96,0.720566760946755,63.31999999999999,43.967200000000005,4.517575676814139,261.403315334683,271.18199999999996,1.6247000000000005
5508,5516,98640-42-7,O=C(NC(C(=O)O)CSC(F)=C(F)C(F)(F)F)C,Training,0,0,104,0.7606663506480026,66.4,52.9955,4.62941775036783,368.234158231182,293.21299999999997,1.9792999999999998
5509,5517,98736-45-9,O=NN(C)Cc1cccc(OC)c1,Training,1,0,70,0.5238223865463411,41.900000000000006,50.256000000000036,2.709619373574774,288.69812008925527,180.20699999999997,1.8084
5510,5518,98736-47-1,O=NN(C)Cc1cccc(c1)Br,Training,1,1,64,0.5889203042594021,32.67,51.404000000000025,2.6890998247329745,277.51529978753473,229.07699999999997,2.5623000000000005
5511,5519,98736-48-2,O=NN(C)Cc1cccc(c1)C(F)(F)F,Training,1,1,82,0.5768421394862896,32.67,48.70600000000002,2.8802130082407116,351.4558478185196,218.17799999999994,2.8186000000000018
5512,5520,98736-49-3,N#Cc1cccc(c1)CN(N=O)C,Training,1,1,66,0.5182864963653301,56.46,48.41900000000002,2.7844231217506294,342.95820522022603,175.19099999999997,1.67148
5513,5521,98736-50-6,O=NN(C)Cc1ccc(cc1)Br,Training,1,1,64,0.5889203042594021,32.67,51.404000000000025,2.6400206596775657,260.26529978753473,229.077,2.5623000000000014
5514,5522,98736-51-7,O=NN(C)Cc1ccc(cc1)C(=O)OC,Training,0,0,80,0.42798827134771655,58.97,55.04350000000003,2.7177344484852406,348.1900629123248,208.21699999999998,1.5864
5515,5523,98-74-8,O=[N+]([O-])c1ccc(cc1)S(=O)(=O)Cl,Training,1,0,70,0.4310090284864588,77.28,46.13520000000002,3.15526874357476,424.4524032038308,221.62099999999995,1.5223
5516,5524,98809-36-0,O=S(=O)(Nc1ccc(cc1)C)c3cccc2cccnc23,Training,0,0,106,0.8064339888988321,59.06,83.73050000000005,2.06086496811198,882.3038564046728,298.367,3.3440200000000013
5517,5525,98-82-8,c1ccc(cc1)C(C)C,Training,0,0,48,0.5342617380464316,0.0,40.53100000000002,2.8482340505977515,162.65300142116237,120.19499999999996,2.8100000000000014
5518,5526,98-83-9,C=C(c1ccccc1)C,Training,0,0,46,0.5315253963209767,0.0,41.15000000000002,2.981454614041131,196.53811204568342,118.17899999999996,2.7197000000000013
5519,5527,98-86-2,O=C(c1ccccc1)C,Training,0,0,46,0.5170467542625542,17.07,36.44650000000001,2.981454614041131,201.06743705866424,120.15099999999997,1.8892
5520,5528,98-87-3,c1ccc(cc1)C(Cl)Cl,Training,1,1,48,0.5545818442500274,0.0,40.88900000000002,2.8482340505977515,169.53084197973996,161.03099999999998,3.1628000000000016
5521,5529,98-88-4,O=C(c1ccccc1)Cl,Training,1,1,46,0.5461130872276998,17.07,36.62550000000001,2.981454614041131,205.415952604261,140.56899999999996,2.0656
5522,5530,98897-14-4,OCNc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O)),Training,1,1,114,0.39661629672785154,145.78000000000003,69.04090000000002,2.0004241837499737,634.4915149379638,297.271,-2.2004999999999995
5523,5531,98911-07-0,O=C(N(O)c2ccc(Oc1ccc(cc1)Cl)cc2)C,Training,1,1,98,0.6841838949767566,49.77000000000001,72.91450000000003,2.1027847501204087,566.2498775885396,277.707,3.8744000000000023
5524,5532,98911-08-1,O=C(N(O)c2ccc(Oc1ccc(cc1Cl)Cl)cc2)C,Training,1,1,104,0.6690307576341818,49.77000000000001,77.92450000000004,2.164250546264192,628.8161844366886,312.152,4.527800000000002
5525,5533,98911-23-0,O=C(N(OC1OC(CO)C(O)C(O)C1(O))c3ccc(Oc2ccc(cc2)Cl)cc3)C,Training,1,0,162,0.49434967859016554,128.92000000000002,105.98020000000001,1.725656801345066,844.8899008289767,439.8480000000001,1.2167000000000006
5526,5534,98-92-0,O=C(N)c1cnccc1,Training,0,0,46,0.5772627921564857,55.980000000000004,32.7549,2.981454614041131,207.5576620543373,122.12699999999997,0.18049999999999994
5527,5535,98931-06-7,N#CN2CC(C)CC3c4cccc1c4(c(cn1CCC)CC23),Training,1,1,114,0.7869435286813471,31.96,88.56200000000005,1.8812038767525339,751.8614478654189,293.41400000000004,3.882480000000003
5528,5536,98931-07-8,N#CN2CC(C)CC3c4cccc1c4(c(cn1CC=C)CC23),Training,1,1,112,0.6245141845808939,31.96,88.46800000000005,1.8981052073867255,779.8095836930612,291.3980000000001,3.6584800000000026
5529,5537,989-38-8,O=C(OCC)c1ccccc1C3=C4C=C(C(=NCC)C=C4(Oc2cc(NCC)c(cc23)C))C,Training,0,1,170,0.279082010983866,63.83,133.97019999999998,2.1534725933023044,1367.799471064947,442.5590000000002,6.350540000000006
5530,5538,98-95-3,O=[N+]([O-])c1ccccc1,Training,0,0,46,0.4200757446342405,43.14,33.0964,2.981454614041131,207.5576620543373,123.11099999999996,1.5948
5531,5539,98-96-4,O=C(N)c1nccnc1,Training,0,0,46,0.5507568071868295,68.87,30.549900000000004,2.981454614041131,208.70290908206394,123.11499999999998,-0.42450000000000054
5532,5540,98982-99-1,[O-][N+](C)(C)CCN(c1ncccc1)Cc2ccc(OC)cc2,Training,0,0,118,0.5825608897629253,48.42,88.62340000000006,2.1250080279609596,564.707963548519,301.39000000000004,2.6710000000000003
5533,5541,99026-65-0,O=C(Nc1cc(O)c2ccc3cccc4ccc1c2c34)C,Training,1,1,102,0.5101656163816406,49.33,86.11450000000004,2.265457250444207,988.5083586166579,275.307,4.248000000000001
5534,5542,99-04-7,O=C(O)c1cccc(c1)C,Training,0,0,52,0.6374596390700275,37.3,38.13830000000001,3.069899265759275,253.1894333808838,136.14999999999998,1.69322
5535,5543,99-07-0,Oc1cccc(c1)N(C)C,Training,1,1,54,0.6330155129114593,23.47,42.43380000000002,2.9550637486480174,220.25250549239357,137.182,1.4581999999999997
5536,5544,99-08-1,O=[N+]([O-])c1cccc(c1)C,Training,0,0,52,0.43791186569144913,43.14,37.83340000000001,3.069899265759275,257.53794892648057,137.13799999999998,1.90322
5537,5545,99-09-2,O=[N+]([O-])c1cccc(N)c1,Training,1,1,52,0.35954360900709126,69.16,37.50880000000001,3.069899265759275,259.67965837655686,138.126,1.177
5538,5546,99124-76-2,O=CC=CNCCCCC(N)C(=O)O,Training,1,0,80,0.2882023245136262,92.42,52.668900000000015,3.2498915959690793,204.23374761370326,200.238,-0.12919999999999932
5539,5547,99152-10-0,O=NN(C(=O)C(NC(=O)C)C(C)C)CC(=O)O,Training,1,1,96,0.49371390822919115,116.14,57.58650000000002,4.842812181374261,328.59301531167466,245.23499999999996,-0.25830000000000025
5540,5548,99217-04-6,O=C(Oc1cc(c2ccc4cccc3ccc1c2c34)[N+](=O)[O-])C,Training,1,1,112,0.18065555989139961,69.44,88.10940000000005,2.276257594207353,1084.7607780441417,305.28900000000004,4.417500000000002
5541,5549,99240-66-1,O=C(N(c2ccc3c1ccccc1Cc3(c2))CC)C,Training,1,1,96,0.680753613619224,20.310000000000002,78.38500000000003,2.0401485222668936,645.4603665097704,251.32899999999995,3.630600000000003
5542,5550,99240-67-2,O=C(Oc2c(ccc3c1ccccc1Cc23)NC(=O)C)c4ccccc4,Training,0,0,128,0.44199880959573634,55.4,100.3882,1.7868850313763827,1009.1508757234241,343.38200000000006,4.435400000000003
5543,5551,99240-68-3,O=C(Oc2cc3c1ccccc1Cc3(cc2(NC(=O)C)))c4ccccc4,Training,0,0,128,0.44199880959573634,55.4,100.3882,1.7530188306073446,1009.1508757234241,343.382,4.435400000000003
5544,5552,99-30-9,O=[N+]([O-])c1cc(c(N)c(c1)Cl)Cl,Training,1,1,64,0.43642666972218,69.16,47.528800000000004,3.306535412749064,317.3151246505103,207.01600000000002,2.4838000000000005
5545,5553,99-33-2,O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Cl,Training,1,1,78,0.44789685246129124,103.35,49.9343,3.387380075453351,379.6866614696183,230.563,1.882
5546,5554,99333-90-1,O=[N+]([O-])c1cc2ccc3cccc4ccc(c1(O))c2c34,Training,1,1,96,0.3178220983140643,63.370000000000005,78.46520000000004,2.3556153675242464,975.3896317656959,263.252,4.197800000000002
5547,5555,99-34-3,O=C(O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,78,0.5923677440348533,123.58000000000001,46.7101,3.387380075453351,375.78652693972816,212.11699999999996,1.2011999999999998
5548,5556,99346-47-1,Oc1ccc2ccc4c5C=CC(O)C(O)c5(cc3ccc1c2c34),Training,1,1,112,0.4339321064713525,60.69,91.81140000000003,2.05141106126029,1110.478124900064,302.32900000000006,3.710700000000001
5549,5557,99346-51-7,O=C(O)c1c(NCCC)c(ccc1Cl)[N+](=O)[O-],Training,0,1,92,0.6256735574253108,92.47,63.84640000000001,3.3820442341685486,461.8642742203787,258.661,2.7683000000000018
5550,5558,99-35-4,O=[N+]([O-])c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],Training,1,1,78,0.5505319005093066,129.42000000000002,46.4052,3.387380075453351,377.17334888764094,213.10499999999996,1.4112
5551,5559,99400-75-6,NCCCCCCCCC=CCCCCCCCC,Training,1,0,114,0.2863922431131396,26.02,88.50640000000007,3.0077217705092023,174.52909652496098,267.5009999999999,5.982600000000007
5552,5560,994-05-8,O(C)C(C)(C)CC,Training,0,0,44,0.5164549742275013,9.23,31.37899999999998,3.3604351426960575,42.14170945007629,102.17699999999999,1.8214000000000001
5553,5561,99-51-4,O=[N+]([O-])c1ccc(c(c1)C)C,Training,1,1,58,0.4558415924169074,43.14,42.57040000000002,3.1515496683060507,294.1435742307893,151.16499999999996,2.21164
5554,5562,99520-57-7,OC6c3ccc4cccc5cc2c1ccccc1C(=c2c3c45)C6(O),Training,0,1,114,0.5230539215049597,40.46,95.58460000000004,2.0015614507248944,1236.0333797686615,310.35200000000003,3.299200000000003
5555,5563,99520-58-8,Oc1ccc2c3ccc4ccc5cccc6cc(c2(c1))c3c4c56,Training,1,1,106,0.34357180365460827,20.23,96.24080000000004,1.985713515022124,1263.8604219801678,292.33700000000005,5.937000000000003
5556,5564,99520-59-9,Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,Training,1,1,106,0.34357180365460827,20.23,96.24080000000004,1.9825532540080792,1263.8604219801678,292.3370000000001,5.937000000000003
5557,5565,99520-64-6,O6C7c5cccc4cc3c1ccccc1c2ccc(c(c23)c45)C67,Training,1,1,106,0.26072668485775147,12.53,92.45100000000004,1.8441344357241003,1201.7014559940797,292.33700000000005,5.7664000000000035
5558,5566,99520-66-8,Oc2cc4ccc5c1ccccc1c6cc3cccc2c3c4c56,Training,0,1,106,0.34357180365460827,20.23,96.24080000000004,2.0196448026846086,1263.860421980168,292.3370000000001,5.937000000000003
5559,5567,99520-67-9,Oc2c6cccc5ccc4ccc3c1ccccc1c2c3c4c56,Training,0,1,106,0.34357180365460827,20.23,96.24080000000004,2.0597376645906675,1263.860421980168,292.33700000000005,5.937000000000003
5560,5568,99523-57-6,O=C(Nc1c2cc(ccc2(ns1))C)CCl,Training,1,1,78,0.8205949327733453,41.99,63.70670000000002,2.430381208251517,509.09173936873316,240.71499999999997,2.782020000000001
5561,5569,99523-58-7,O=C(Nc1c2cc(ccc2(ns1))C)C(Cl)Cl,Training,1,1,84,0.8538699901680016,41.99,68.48070000000001,2.377401283667627,538.598593100198,275.15999999999997,3.346920000000001
5562,5570,99523-59-8,O=C(Nc1c2cc(ccc2(ns1))C)C(Cl)(Cl)Cl,Training,1,1,90,0.8114411330545236,41.99,73.27670000000002,2.3684096318033214,576.4249648583466,309.605,3.9134200000000012
5563,5571,99523-60-1,O=C(Nc1c2cc(ccc2(ns1))C)CC,Training,0,0,78,0.8450335548919001,41.99,63.277700000000024,2.430381208251517,504.2572725125965,220.29699999999997,2.953220000000001
5564,5572,99523-61-2,O=C(Nc1c2cc(ccc2(ns1))C)CCC,Training,0,0,84,0.8845521776401764,41.99,67.89470000000003,2.30366072386033,518.7131593863585,234.32399999999996,3.343320000000002
5565,5573,99523-86-1,n2c1ccc(cc1c(N)s2)C,Training,1,1,56,0.6478348406982907,38.91,48.76940000000001,2.873085923423898,391.8914302020468,164.233,2.1869199999999998
5566,5574,99-52-5,O=[N+]([O-])c1ccc(N)c(c1)C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.1515496683060507,296.492089776386,152.153,1.48542
5567,5575,99-54-7,O=[N+]([O-])c1ccc(c(c1)Cl)Cl,Training,1,1,58,0.5065691418971878,43.14,43.11640000000001,3.1515496683060507,300.6337992264623,192.00099999999998,2.9016
5568,5576,99-55-8,O=[N+]([O-])c1ccc(c(N)c1)C,Training,1,1,58,0.37618304623671805,69.16,42.24580000000001,3.1515496683060507,296.492089776386,152.153,1.48542
5569,5577,99-56-9,O=[N+]([O-])c1ccc(N)c(N)c1,Training,1,1,58,0.35337020873087255,95.17999999999999,41.9212,3.1515496683060507,297.87891172429886,153.141,0.7592000000000001
5570,5578,99-57-0,O=[N+]([O-])c1ccc(O)c(N)c1,Training,1,1,58,0.2717247324132533,89.39,39.17360000000001,3.1515496683060507,297.87891172429886,154.12499999999997,0.8826
5571,5579,99585-29-2,O=[N+]([O-])c1ccc2c(c1)Cc3cccc(O)c23,Training,1,1,84,0.5131891447458878,63.370000000000005,63.00320000000003,2.211750953352311,634.5568559110059,227.21899999999997,2.8716000000000013
5572,5580,99-59-2,O=[N+]([O-])c1ccc(OC)c(N)c1,Training,1,1,64,0.4083069985344587,78.39,44.060800000000015,3.0981803500525973,311.5198400095355,168.152,1.1856
5573,5581,99601-30-6,n2cc(nc3ccc1c(nc(N)n1CC)c23)C,Training,1,1,86,0.6888271777253475,69.62,67.65240000000001,2.4812676961011944,713.5562795950137,227.27099999999993,1.8900199999999998
5574,5582,99601-31-7,n1cc(nc3c1ccc2c3(nc(N)n2CC))C,Training,1,1,86,0.6888271777253475,69.62,67.65240000000001,2.508575397774682,713.5562795950137,227.27099999999993,1.8900199999999998
5575,5583,99601-32-8,n1cccc3c1cc(c2c3(nc(N)n2CC))C,Training,1,1,86,0.6931858117517485,56.73,69.85740000000001,2.5834411376932347,712.0797537422704,226.28299999999996,2.4950200000000002
5576,5584,99601-33-9,n1cccc3c1ccc2c3(nc(N)n2CC),Training,1,1,80,0.6722701894379244,56.73,65.1204,2.523402695771685,669.141155629221,212.25599999999994,2.1866000000000003
5577,5585,99-61-6,O=Cc1cccc(c1)[N+](=O)[O-],Training,1,1,56,0.36439360856037717,60.209999999999994,38.48390000000001,3.09959974133464,295.4920897763861,151.12099999999998,1.4073
5578,5586,99-65-0,O=[N+]([O-])c1cccc(c1)[N+](=O)[O-],Training,1,1,62,0.49411926294389913,86.28,39.75080000000001,3.121805775248301,306.8248996548373,168.10799999999995,1.503
5579,5587,99675-03-3,O=C(OC(C)C)c1ccccc1(OP(OC)(NC(C)C)=S),Training,0,0,118,0.609509478481626,56.790000000000006,87.18720000000006,3.0275006654767482,533.4602218965406,331.374,3.499500000000002
5580,5588,99-73-0,O=C(c1ccc(cc1)Br)CBr,Training,0,0,58,0.5999490968087596,17.07,52.266500000000015,2.8953480359887576,253.2994975838911,277.943,3.026700000000001
5581,5589,99-75-2,O=C(OC)c1ccc(cc1)C,Training,0,0,58,0.5702367575745928,26.3,42.518500000000024,2.8953480359887567,248.77017257091026,150.17699999999996,1.78162
5582,5590,99-76-3,O=C(OC)c1ccc(O)cc1,Training,0,0,58,0.6143884490200855,46.53,39.446300000000015,2.8953480359887567,250.5446100817276,152.14899999999997,1.1788
5583,5591,99766-47-9,O=Nc1c(cccc1CC)CC,Training,1,1,64,0.6289199533960564,29.43,50.653000000000034,3.213974574884701,258.91711032401867,163.21999999999994,3.2093000000000016
5584,5592,99803-60-8,O=Nc1ccc(OP(OC)(OC)=S)cc1C,Training,1,1,88,0.600940077318444,57.120000000000005,65.56500000000003,2.946378960928082,429.51720390426783,261.239,3.2890200000000016
5585,5593,999-29-1,[N-]=[N+]=CC(=O)NCC(=O)OCC,Training,1,1,66,0.2534049796325564,91.8,39.32610000000002,3.605899172173726,220.07820003461552,171.15599999999998,-1.0337000000000003
5586,5594,99-94-5,O=C(O)c1ccc(cc1)C,Training,0,0,52,0.6374596390700275,37.3,38.13830000000001,3.003400684579817,235.9394333808838,136.14999999999998,1.69322
5587,5595,999-55-3,O=C(OCC=C)C=C,Training,0,0,44,0.30782435852101614,26.3,31.352999999999987,3.238887805588906,105.09616281328597,112.12799999999999,0.9016
5588,5596,99-96-7,O=C(O)c1ccc(O)cc1,Training,0,0,52,0.6102585058580265,57.53,35.066100000000006,3.003400684579818,237.53306142431703,138.12199999999999,1.0903999999999998
5589,5597,999-81-5,C[N+](C)(C)CCCl,Training,0,1,44,0.3777867959628257,0.0,33.619399999999985,3.154490065368808,46.532068975639476,122.619,0.9314
5590,5598,99-98-9,Nc1ccc(cc1)N(C)C,Training,1,1,54,0.5900918818439252,29.259999999999998,45.181400000000025,2.893762783606678,201.0025054923936,136.198,1.3348
5591,5599,99-99-0,O=[N+]([O-])c1ccc(cc1)C,Training,0,0,52,0.43791186569144913,43.14,37.83340000000001,3.003400684579817,240.28794892648057,137.13799999999998,1.90322
5592,5600,999-97-3,N([Si](C)(C)C)[Si](C)(C)C,Training,0,0,56,0.6126262344720783,12.03,49.827700000000036,3.746417931251032,76.2114326716684,161.397,2.2458
5593,5601,1533-78-4,O=C(OCCN(c2ccc(N=Nc1ccc(cc1Cl)[N+](=O)[O-])c(c2)NC(=O)C)CCOC(=O)C)C,Training,1,1,186,0.20171740407535496,152.79999999999998,128.50710000000007,2.332903257014508,1119.1728361137355,505.91500000000036,4.554600000000003
5594,5602,19649-68-4,N#CCCN(c2ccc(N=Nc1ccc(cc1Cl)[N+](=O)[O-])cc2)CCc3ccccc3,Training,1,1,156,0.21480893164139023,94.89,121.31340000000002,1.692824891912034,1095.1997378318501,433.89900000000017,6.626380000000005
5595,5603,68391-42-4,N#CCCN(c2ccc(N=Nc1ccc(cc1)[N+](=O)[O-])cc2)CCOC(=O)C,Training,1,1,144,0.27628012407666314,121.19,102.79040000000003,2.0314541465311517,872.6921528314415,381.39200000000017,4.293380000000004
5596,5604,71032-99-0,O=C1C=C(C(=C(O)N1)[n+]6cccc(N=Nc2ccc(cc2)CCc5ccc(N=Nc3ccc[n+](c3)C4=C(O)NC(=O)C=C4C)cc5)c6)C,Training,1,0,238,0.10836829944218859,163.37999999999997,178.63699999999966,1.0469608941939537,2060.1081761398277,640.7040000000002,6.260640000000006
5597,5605,07/09/3674,O=C(OC)C(CCl)Cl,Training,1,0,48,0.4411462475914577,26.3,32.37699999999999,3.459728671545819,84.10749561002055,156.99599999999998,1.0056
5598,5606,54598-77-5,O=C(OC)C(CSC(=N)N)Cl,Training,1,1,64,0.2964927292078207,76.17,46.02910000000001,3.598326647299772,164.56140738249667,196.659,0.39347000000000015
5599,5607,75522-93-9,O=C([O-])c9cc(ccc9(N=Nc7c(N)ccc8c(O)c(N=Nc1ccc(cc1(OC))c6ccc(N=Nc4c(O)c5ccc(Nc2ccccc2)c(N=Nc3cc(ccc3S(=O)(=O)O)S(=O)(=O)[O-])c5(cc4S(=O)(=O)[O-]))c(OC)c6)c(cc78)S(=O)(=O)[O-]))[N+](=O)[O-],Training,1,1,450,0.016502401628866917,505.09,304.6218000000004,1.0595063196325931,5033.685324947373,1274.188,10.306499999999996
5600,5608,75522-94-0,O=C([O-])c8cc(ccc8(N=Nc6c(N)ccc7c(O)c(N=Nc1ccc(cc1(OC))c5ccc(N=Nc4c(O)c3c(cc(cc3(NS(=O)(=O)c2ccc(cc2)C))S(=O)(=O)[O-])cc4S(=O)(=O)O)c(OC)c5)c(cc67)S(=O)(=O)[O-]))[N+](=O)[O-],Training,1,1,412,0.018776219706633672,457.30999999999995,278.30340000000007,1.141583132936763,4521.322324916534,1169.1120000000005,8.35262000000001
5601,5609,67815-66-1,O=C(O)c3cc(ccc3(NN=C1C(N)=CC=C2C(=O)C=C(C=C12)S(=O)(=O)[O-]))[N+](=O)[O-],Training,1,0,154,0.33905717677887215,205.11999999999998,102.33700000000002,2.0628785233558884,1268.4225304196477,431.36200000000014,0.7817000000000003
5602,5610,80141-51-1,O=C(C(C)CCl)Cl,Training,1,1,42,0.42145089082391707,17.07,30.743999999999993,3.3434170589539596,72.09004635215048,140.997,1.6267
5603,5611,16674-04-7,O=C(O)C(C)CCl,Training,1,1,42,0.5539582740081997,37.3,27.51979999999999,3.3434170589539596,72.09004635215048,122.55100000000002,0.9459
5604,5612,142-26-7,O=C(NCCO)C,Training,1,0,42,0.4762649104990399,49.33,25.76949999999999,2.8219389370591843,62.710134480364864,103.121,-0.8852000000000004
5605,5613,95465-58-0,N(=CC)CCN,Training,1,0,36,0.47314207565934674,38.379999999999995,28.08739999999999,2.658099936249019,40.81274391313339,86.13800000000002,0.035800000000000165
5606,5614,18217-00-0,O(c1ccc(cc1)CCCl)C,Training,1,0,60,0.6337599331480274,9.23,47.41800000000003,2.6645370666546078,205.30764733554943,170.63899999999998,2.4765000000000006
5607,5615,611-79-0,O=C(c1cccc(N)c1)c2cccc(N)c2,Training,1,1,80,0.5911544358272061,69.11,65.14130000000002,2.3921261060670393,487.46073275120574,212.252,2.082
5608,5616,94725-58-3,O=C(Nc1cc(c(cc1(O))[N+](=O)[O-])Cl)c2ccc(cc2)C(C)(C)C,Training,1,1,126,0.4847795364561449,92.47,92.86640000000003,2.2376644593087094,795.4732207721487,348.7860000000001,4.503600000000003
5609,5617,20748-96-3,O=C1OOC(OO)(C)C1,Training,1,0,52,0.40575443763532887,64.99000000000001,23.912799999999994,2.5440482527598682,132.919684538544,134.087,0.07069999999999999
5610,5618,79694-17-0,O=C4OC3=CC=2C(OC(=O)C=2(c1ccc(OCCC)cc1))=CC3=C4c5ccccc5,Training,1,0,148,0.4885880355850695,61.83,110.65200000000003,1.647516729814922,1287.8608067898135,398.41400000000004,2.7114000000000003
5611,5619,17620-38-1,O=C1N(C(=O)C2CC=CCC12)CC3OC3,Training,1,0,80,0.37242745498841484,49.910000000000004,51.81400000000003,1.8000324496193028,319.7421968319772,207.22899999999993,0.33640000000000003
5612,5620,6387-89-9,O=C(OCC1OC1)C,Training,1,1,46,0.3747368390161536,38.83,26.372999999999987,1.9485851745435145,95.84690469506813,116.11599999999999,-0.05169999999999986
5613,5621,25187-08-0,O=C(c1ccc(cc1Cl)Cl)c2ccc(cc2Cl)Cl,Training,1,0,92,0.6648893161587273,17.07,76.35650000000001,2.4778713637686196,568.8834635498207,320.00199999999995,5.531200000000002
5614,5622,393-79-3,O=[N+]([O-])c1ccc(c(F)c1Cl)Cl,Training,1,1,64,0.40570866303755937,43.14,43.07440000000001,3.361225110466304,342.56512465051037,209.99099999999999,3.0407
5615,5623,765-63-9,FC1(F)(OCC1(F)(F)),Training,1,0,48,0.44807780181323154,9.23,15.846000000000002,2.6267487535644505,95.85105031544944,130.04,1.2447000000000001
5616,5624,95907-33-8,OC1(N=C(N=C(N)N)SC1)(CCl),Training,1,1,68,0.30135628727374486,96.99,51.372600000000006,2.722119785311968,239.60271902295327,208.674,-0.71
5617,5625,771-69-7,O=[N+]([O-])c1ccc(F)c(F)c1(F),Training,1,1,64,0.37376001264772896,43.14,32.970400000000005,3.361225110466304,339.81023714834686,177.08099999999996,2.0120999999999998
5618,5626,89110-96-3,O=C1C(CCCC1(Cl)Cl)(C(C(C)C)Cl)Cl,Training,1,0,88,0.6985425250181329,17.07,66.35800000000003,2.9714955187067895,264.1480031020815,292.033,4.154300000000003
5619,5627,102405-96-9,O=[N+]([O-])c2cc3oc(nc3(cc2(Oc1ccc(cc1)C(C)(C)CC(C)(C)C)))C(C)(C)C,Training,1,1,166,0.31212004078001254,78.4,122.97740000000007,1.932228578262592,1097.4829106134055,424.5410000000003,7.539600000000006
5620,5628,110882-70-7,O=C(Nc1nc(c(cc1)[N+](=O)[O-])Cl)C,Training,1,1,74,0.4613124778277186,85.13,50.20510000000001,3.000632319118686,393.7664516165355,215.59599999999998,1.6016
5621,5629,2106-49-2,O=[N+]([O-])c1cccc(c1(F))Cl,Training,1,1,58,0.4859048548225686,43.14,38.06440000000001,3.273580821537543,302.6337992264623,175.54599999999996,2.3873000000000006
5622,5630,84870-65-5,N#Cc2cc(cc(C#N)c2(N=Nc1ccc(cc1C)N(CC)CC))[N+](=O)[O-],Training,1,1,136,0.4107392812662271,118.68,101.44240000000005,2.454800498040971,945.6651133591263,362.39300000000014,4.908180000000004
5623,5631,102405-54-9,O=[N+]([O-])c1cc2oc(nc2(cc1Cl))C(C)(C)C,Training,1,1,90,0.5748219530930371,69.17,64.37340000000002,2.666150348052462,598.5177300470274,254.67299999999997,3.6869000000000014
5624,5632,86603-13-6,O=S(=O)(O)OC(c1ccc(cc1)Cl)C(N)C,Training,1,0,90,0.8063850804546919,89.62,60.47600000000003,2.986982471382455,443.08171912192716,265.718,1.5477
5625,5633,134964-55-9,Oc2ccccc2(C=Cc1cccc(OC)c1),Training,1,1,86,0.8105590581506829,29.46,70.02880000000003,2.2287011445166005,529.9499584541678,226.27499999999998,3.571200000000003
5626,5634,2011-66-7,O=C(c1cc(ccc1(N))[N+](=O)[O-])c2ccccc2Cl,Training,1,1,96,0.4038738252493739,86.23,72.39330000000001,2.5279515389275438,670.6879473056839,276.679,3.061400000000001
5627,5635,14345-84-7,Nc1c(cc(cc1Br)Br)C(N)=S,Training,1,1,64,0.6186268987636125,52.04,62.141799999999996,3.3738590108748685,338.423415200434,310.014,2.4280000000000004
5628,5636,14346-17-9,n2c1c(cc(cc1Br)Br)c(N)s2,Training,1,1,62,0.8099020490192034,38.91,59.4324,2.9242062797931907,438.14415089128414,307.99800000000005,3.4035
5629,5637,1586-88-5,C(=C(CCl)[Si](Cl)(Cl)Cl)CCl,Training,1,1,60,0.4122021423604868,0.0,52.83600000000001,4.211614145716065,126.09986547010988,258.43499999999995,3.584900000000001
5630,5638,400-70-4,O=[N+]([O-])c1cc(c(cc1Cl)Cl)C(F)(F)F,Training,1,0,82,0.566832509048916,43.14,48.1184,3.431869725433556,419.4317037635926,259.99799999999993,3.9204
5631,5639,14663-23-1,O=C3N=C([O-])N(N=Cc1oc(cc1)c2ccc(cc2)[N+](=O)[O-])C3,Training,1,1,116,0.46564954018463545,124.37,77.54040000000002,1.7411385575264515,821.9481015760782,313.2490000000001,0.7472000000000001
5632,5640,84080-70-6,O=C(O)C(=NOCC(=O)OC)C(=O)CCl,Training,1,1,84,0.2180803053760533,102.26000000000002,48.76580000000001,4.37671620372187,299.8555352119088,237.59499999999997,-0.5754999999999999
5633,5641,7783-54-2,FN(F)F,Training,1,Non Predicted,26,0.38398021731644777,3.24,5.163,2.3237900077244498,8.0,71.001,0.9419000000000001
5634,5642,7195-44-0,O=C(OCC1OC1)c2ccc(cc2)C(=O)OCC3OC3,Training,1,1,106,0.5654839300991585,77.66,66.48700000000004,1.5163890246855238,453.9003429116071,278.26000000000005,0.7977999999999998
5635,5643,93641-38-4,O=C(C=Cc1oc2ccccc2(c1))NNC(=O)C(Cl)(Cl)Cl,Training,1,1,110,0.49828953223236655,71.34,81.8234,1.942789041041518,670.9945515444826,347.58500000000004,2.9636000000000005
5636,5644,93641-24-8,n1nc(oc1C=Cc2oc3ccccc3(c2))C(Cl)(Cl)Cl,Training,1,1,102,0.6328876116168176,52.06,78.67700000000002,1.8453413464234956,738.113281301042,329.56999999999994,4.812900000000001
5637,5645,68938-65-8,O=C(OCCN(c3ccc(N=Nc2nc1ccc(cc1s2)[N+](=O)[O-])cc3)CC)c4ccccc4,Training,1,1,172,0.12149132113112077,110.29000000000002,131.5039,1.3552233279627877,1322.4681368402303,475.5300000000002,6.303200000000005
5638,5646,87269-99-6,O=C(O)C(NC(C(=O)OCC)CC(=O)c1ccccc1)C,Training,1,0,114,0.5533852504800594,92.70000000000002,76.04400000000004,2.789144942902765,500.04525782102604,293.31899999999996,1.253799999999999
5639,5647,64265-57-2,O=C(OCC(COC(=O)CCN1CC1C)(COC(=O)CCN2CC2C)CC)CCN3CC3C,Training,1,1,188,0.18928079794584857,87.93,122.55700000000009,1.4557086171905858,613.3441763087233,467.60700000000037,1.295000000000002
5640,5648,98460-24-3,O(c1ccc(cc1)C(c3ccc(OCC2OC2)cc3)C)CC4OC4,Training,1,1,126,0.697535085120839,43.52,90.87100000000007,1.3497737728357122,597.543133528945,326.3920000000001,3.393600000000001
5641,5649,15121-89-8,O=C(OCC)C=CC(=O)c1ccccc1,Training,1,1,78,0.4276749817332226,43.370000000000005,56.54550000000003,2.6025601383454826,365.7134385940965,204.225,1.9886
5642,5650,824-98-6,O(c1cccc(c1)CCl)C,Training,1,1,54,0.5980455029351426,9.23,42.551000000000016,2.8711457287957725,190.91749419417292,156.612,2.434
5643,5651,55011-44-4,O=S2(=O)(c3cc(N)c(cc3(c1ccc(N)c(c12)C))C),Training,1,0,98,0.615688702593418,86.17999999999999,75.62860000000002,2.506077183598327,823.8249882253564,274.345,2.28104
5644,5652,78712-67-1,O=C(OCC)C=Cc1ccc(cc1)CBr,Training,1,0,80,0.4765217968980666,26.3,64.74000000000002,2.60137818737962,341.14468135470804,269.138,3.1578000000000017
5645,5653,63402-26-6,O=CNNc1ccc(N)cc1,Training,1,1,58,0.3313330271405734,67.15,43.67680000000001,2.582460599078522,231.9459314704842,151.169,0.3416999999999998
5646,5654,56970-78-6,O=C(O)C(C)CBr,Training,1,1,42,0.6248967711303387,37.3,30.59379999999999,3.3434170589539596,72.09004635215048,167.002,1.102
5647,5655,350-30-1,O=[N+]([O-])c1ccc(F)c(c1)Cl,Training,1,1,58,0.4859048548225686,43.14,38.06440000000001,3.1515496683060507,302.6337992264623,175.546,2.3873000000000006
5648,5656,369-34-6,O=[N+]([O-])c1ccc(F)c(F)c1,Training,1,1,58,0.46331559245773185,43.14,33.01240000000001,3.1515496683060507,300.6337992264623,159.09099999999998,1.8729999999999998
5649,5657,52583-53-6,O=C(Nc2cc(ccc2(N=Nc1c(cc(cc1Br)[N+](=O)[O-])Br))N(CC)CC)C,Training,1,1,148,0.26541512130223205,100.2,116.97910000000006,2.444828358708617,906.427356645806,513.1900000000002,6.339800000000004
5650,5658,126389-08-0,N#CC=2C(=N)SC(=NNc1ccc(cc1Cl)[N+](=O)[O-])C=2C,Training,1,1,106,0.6521942510168665,115.17000000000002,82.79480000000002,2.2338644888644925,750.5049479378566,321.7490000000001,3.537750000000001
5651,5659,82547-81-7,O=C(OCOC(=O)C(C)(C)C)C4=C(Cn1nnc(n1)C)CSC3N4(C(=O)C3(NC(=O)C(=NOC)c2nc(N)sc2)),Training,1,0,214,0.12729724406226625,206.10999999999999,141.18109999999993,1.5323537386576878,1394.806466858165,593.6480000000001,-0.18507999999999697
5652,5660,53814-79-2,O=C(OC1CCCCC1)c2cc(c3C(=O)c4ccccc4(C(=O)c3(c2(N))))[N+](=O)[O-],Training,1,1,148,0.31157015467512333,129.60000000000002,103.10430000000005,1.8491480192042413,1069.0812692141756,394.3830000000002,3.4419000000000013
5653,5661,89923-62-6,O=C1c4ccccc4(C(=O)c2c(cc(c(N)c12)S(=O)(=O)[O-])Nc3cccc(c3)NC(=O)CC),Training,1,1,168,0.3001747969337789,158.48999999999998,120.77000000000001,1.910623205665249,1446.5459549307075,464.47900000000016,3.040400000000001
5654,5662,49562-76-7,O=[N+]([O-])c1ccc(OCCCCCCCC)cc1,Training,1,1,100,0.3725654314556648,52.370000000000005,71.96740000000005,2.135099982889189,348.5616660442258,251.3259999999999,4.334100000000004
5655,5663,676-83-5,CP(Cl)Cl,Training,1,Non Predicted,26,0.4269904798686815,0.0,24.549999999999994,2.3237900077244498,10.75488750216347,116.915,2.4057000000000004
5656,5664,105076-77-5,O=C(Nc3cc(ccc3(N=Nc1c2cc(ccc2(ns1))[N+](=O)[O-]))N(CCOC)CCOC)C,Training,1,1,174,0.24342722714180817,131.55,127.16110000000006,1.9398621169587031,1157.2527897011366,472.5270000000003,4.677500000000005
5657,5665,53064-79-2,O=C(OCI)C(C)(C)C,Training,1,0,54,0.3988811450951516,26.3,44.434000000000026,3.743097705792164,104.11571282193987,242.05599999999998,1.9682000000000002
5658,5666,54534-72-4,O=C(c1ccccc1Cl)c2cc(ccc2Cl)[N+](=O)[O-],Training,1,1,96,0.4857476955275528,60.209999999999994,72.99090000000001,2.5279515389275438,670.6879473056839,296.10900000000004,4.132600000000002
5659,5667,99938-06-4,c1cc(c(c(c1C(Cl)(Cl)Cl)Cl)C)Cl,Training,1,1,72,0.5771644504319947,0.0,60.436000000000014,3.3489357093468417,326.04165050325383,278.393,5.128520000000001
5660,5668,18964-69-7,c1c(c(cc(c1Cl)Cl)C(Cl)(Cl)Cl)C,Training,1,1,72,0.5771644504319947,0.0,60.436000000000014,3.321685745847843,326.04165050325383,278.39300000000003,5.128520000000002
5661,5669,2222-33-5,O=C2c3ccccc3(C=Cc1ccccc12),Training,1,0,76,0.5509152541479355,17.07,67.72400000000003,2.6856149812933663,667.638539281584,206.244,3.353200000000002
5662,5670,3776-30-5,O=C1C(CCCC1(Cl)Cl)(Cl)Cl,Training,1,0,64,0.5902515308002967,17.07,47.73200000000002,2.8530194697565747,169.02130455739126,235.925,3.087200000000001
5663,5671,96405-52-6,Oc1ccc(cc1)C=Cc2nnc(o2)C(Cl)(Cl)Cl,Training,1,1,94,0.8579834675903172,59.150000000000006,70.56980000000001,2.141479208667129,558.4124564514423,305.548,3.7723000000000004
5664,5672,96662-24-7,N#CCCN(c2ccc(N=Nc1ccc(cc1)[N+](=O)[O-])cc2)Cc3ccccc3,Training,1,1,144,0.2726305304583207,94.89,111.4364,1.7054377862521248,1009.8232027194379,385.4270000000001,5.930480000000005
5665,5673,3224-15-5,O=C1c3ccccc3(C(=O)c2c(N)c(OCCC(O)C)cc(O)c12),Training,1,1,124,0.4985523597925956,109.85000000000001,87.61900000000003,2.084145863018756,841.5430313978075,327.336,1.8995000000000002
5666,5674,50893-53-3,O=C(OC(C)Cl)Cl,Training,1,0,42,0.41371480874344635,26.3,27.648999999999994,3.126006652390634,71.33515884998701,142.969,1.9466
5667,5675,86813-46-9,O=Cc1cc(cc(c1)[N+](=O)[O-])N2CCNCC2,Training,1,1,90,0.47655420464283055,75.47999999999999,63.56660000000003,2.3413634221020545,441.5878382609177,235.24299999999994,0.8168999999999997
5668,5676,37111-25-4,O=C(OCC1OC1)CC,Training,1,1,52,0.40814823712775716,38.83,30.989999999999984,1.9593576370486971,106.87060032410332,130.14299999999997,0.33840000000000015
5669,5677,68400-36-2,O=[N+]([O-])c6ccc(N=Nc4c(N)c5c(O)c(N=Nc1ccc(cc1C)c3ccc(N=Nc2ccc(O)cc2)c(c3)C)c(cc5(cc4S(=O)(=O)[O-]))S(=O)(=O)[O-])cc6,Training,1,1,284,0.03858150374060466,298.18,201.03479999999973,1.3738656659316908,2882.2630822491756,794.7840000000003,9.079640000000003
5670,5678,55506-46-2,O(c1ccccc1Cc2cccs2)CC3OC3,Training,1,1,88,0.7560536110678048,21.759999999999998,68.80200000000004,1.72242985423651,474.7272489831517,246.331,3.116500000000001
5671,5679,27610-48-6,O(c2ccc3c(OCC1OC1)cccc3(c2))CC4OC4,Training,1,1,104,0.757333610765287,43.52,74.41800000000003,1.5369391089183118,616.9030237837436,272.30000000000007,2.3950000000000005
5672,5680,96783-79-8,OOC(c1ccc2cc(ccc2(c1))C(OO)(C)C)(C)C,Training,1,0,108,0.6457503509463508,58.92,77.42760000000004,2.5025892243099315,561.6530237837436,276.332,4.289200000000003
5673,5681,593-53-3,FC,Training,1,1,14,0.3673293108901918,0.0,7.032,1.0,2.0,34.033,0.5857
5674,5682,19276-03-0,n1ccn(c1CCl)Cc2ccccc2,Training,1,1,72,0.7065049432459168,17.82,57.32800000000003,2.18799233987344,394.6796004438821,206.67600000000002,2.6702000000000004
5675,5683,91520-02-4,O=C(Oc1c(OC)cccc1CC2OC2)C,Training,1,1,86,0.44044128060198573,48.06,57.747000000000035,2.280354227833688,396.00527574751527,222.23999999999995,1.5617999999999999
5676,5684,1205-74-9,O=C(Nc1ccccc1)CC(=O)CBr,Training,1,0,74,0.6609277543392975,46.17,58.48970000000002,2.4580810994943985,324.15370011260666,256.09899999999993,1.9792
5677,5685,102672-57-1,O=C(OC(C)I)OC1CCCCC1,Training,1,0,76,0.4458007564409409,35.53,57.921000000000035,2.1815090048769585,164.24274933154618,298.1200000000001,3.253300000000002
5678,5686,115922-43-5,O=C(C(=NOC)C(=O)Cl)CBr,Training,1,1,62,0.23990977427793084,55.73,44.10500000000001,4.476280870669247,203.90421104845106,242.45599999999996,0.7181999999999998
5679,5687,105757-36-6,Nc1ccc(cc1)C=Cc2cc[n+](cc2)C,Training,1,1,80,0.599058534823174,29.9,67.40040000000002,2.1451719267172638,433.6487204825034,211.288,2.2637
5680,5688,77458-54-9,O=C(C=NNc1ccc(cc1)Cl)CCl,Training,1,0,74,0.4910921203033943,41.46,59.29370000000002,2.4942424352663575,335.1701202996886,231.082,2.5456000000000003
5681,5689,4097-22-7,OCC3OC(n2cnc1c(ncnc12)N)CC3,Training,1,0,90,0.7642641295225605,99.08,59.96520000000002,1.9870447319479303,540.4758209270169,235.24699999999999,0.07839999999999986
5682,5690,69655-05-6,O=C3N=CNc1c3(ncn1C2OC(CO)CC2),Training,1,1,90,0.7521450742487874,93.03,58.378500000000024,2.016013441752289,590.4936898575354,236.23099999999994,-0.21050000000000058
5683,5691,13037-46-2,n1ccccc1NC(=S)SC,Training,1,0,58,0.6759347792898027,24.92,53.97270000000001,2.5793022920073194,235.4557064748111,184.289,2.1414
5684,5692,28418-86-2,O=C(c1ccc(c2ccccc12)C)C,Training,1,0,70,0.6209895171434741,17.07,58.689500000000024,2.883174852525854,497.56176431647657,184.23799999999997,3.3508200000000015
5685,5693,354-64-3,FC(F)(F)C(F)(F)I,Training,1,0,50,0.3497577369924604,0.0,25.022,4.020391543176799,65.40990953421706,245.916,2.5765
5686,5694,19706-80-0,N#CC(N=NC(C#N)(C)CO)(C)CO,Training,1,0,76,0.6151851547588046,112.76,47.06360000000003,4.761626319375113,273.44359014413885,196.20999999999998,-0.012240000000000029
5687,5695,106773-36-8,O=C(OCc1ccc(OC)cc1)C3=C(CCl)CSC2N3(C(=O)C2(N)),Training,1,0,128,0.4812983414146754,81.86,91.60340000000002,1.7182304025540465,691.8227554205865,368.84200000000004,1.4736999999999996
5688,5696,116169-88-1,O=C(O)C(NC(C(=O)OCC)CC(=O)c1ccccc1)CCCCNC(=O)C(F)(F)F,Training,1,0,172,0.24094377796822894,121.80000000000001,103.28570000000006,2.6757047554657567,755.0321087646756,446.42200000000014,2.0826999999999987
5689,5697,40635-67-4,O=C(OC(C(=O)Br)(C)C)C,Training,1,1,58,0.50729249074693,43.370000000000005,39.77900000000001,4.127512487055626,162.37586395323945,209.03899999999996,1.2496
5690,5698,75753-05-8,O=CNNc1ccc(cc1)NS(=O)(=O)c2cccc(c2)[N+](=O)[O-],Training,1,0,120,0.39855229262474434,130.44000000000003,83.16930000000004,2.189323078556801,820.5134525664288,336.32900000000006,1.4685
5691,5699,101907-41-9,O=CNNc1ccc(cc1)NC(=O)Oc2ccccc2,Training,1,1,102,0.5758952362568992,79.46000000000001,75.35310000000004,1.8917581053447603,569.9778167308585,271.276,2.3704
5692,5700,40635-66-3,O=C(OC(C(=O)Cl)(C)C)C,Training,1,0,58,0.45346781124351954,43.370000000000005,36.705000000000005,4.127512487055626,162.37586395323945,164.588,1.0935000000000001
5693,5701,678-06-8,O=C(F)C(F)(F)C(F)(C(F)(F)Cl)Cl,Training,1,0,78,0.42661762517363305,17.07,31.554000000000002,5.158825498434269,221.16436636179583,248.93699999999998,2.854
5694,5702,130288-19-6,C=CC=C(c1ccc(cc1)N(C)C)c2ccc(cc2)Cl,Training,1,1,102,0.7119638164530401,3.24,89.49700000000004,2.408739839582825,606.8714114295472,283.80199999999996,5.023700000000003
5695,5703,27563-14-0,O=C1c3ccccc3(C(=O)c2c(ccc(NC(=O)C)c12)Br),Training,1,1,104,0.7374968341219745,63.24,81.75270000000002,2.310330995946641,811.164542436614,344.164,3.182900000000001
5696,5704,37699-43-7,O=[N+]([O-])c1cc[n+]([O-])c(c1C)C,Training,1,1,64,0.26984297314590244,70.08,41.53040000000002,3.3612251104663047,335.66852769827057,168.152,0.8450399999999999
5697,5705,95413-30-2,O=C1C(=C(C)C(OS(=O)(=O)C)C1)CC#C,Training,1,1,82,0.5252113432252451,60.440000000000005,55.49080000000002,2.910510680777908,450.30428542100935,228.26899999999995,0.6438000000000001
5698,5706,2461-46-3,O(c1ccc(cc1)c3ccc(OCC2OC2)cc3)CC4OC4,Training,1,1,114,0.7372351129413722,43.52,82.34800000000006,1.366387710135558,555.0403451418205,298.338,2.9088000000000003
5699,5707,1623-05-8,FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F,Training,1,0,96,0.5568421841671573,9.23,27.384000000000004,5.150149607558496,284.07473930887375,266.03399999999993,3.8285
5700,5708,129560-00-5,O=C(c1c(c(nn1C)CC)Cl)Cl,Training,1,1,66,0.6949337389237651,34.89,47.77950000000002,3.2783587500356304,319.4514318762253,207.06,2.0149
5701,5709,64359-81-5,O=C1C(=C(Cl)SN1CCCCCCCC)Cl,Training,1,0,92,0.6709659836518056,22.0,71.97500000000004,2.2710137392486542,372.55173428976815,282.2359999999999,4.577100000000003
5702,5710,2538-61-6,NNc1c(cccc1C)C,Training,1,1,54,0.4541986766911446,38.05,43.72610000000002,3.1694511920127173,210.44924244622518,136.19799999999998,1.5890400000000002
5703,5711,3535-37-3,O=C(c1ccc(OC)c(OC)c1)Cl,Training,1,0,70,0.7012606133759908,35.53,49.729500000000016,3.12656034062561,322.63589476880867,200.62099999999998,2.0827999999999998
5704,5712,88283-76-5,O=C2C(=Cc1cccc3c1N2CC3)Cl,Training,1,1,70,0.6465446037458094,22.0,56.92200000000002,2.6225639662623412,585.5926048038975,205.64399999999995,2.2110000000000003
5705,5713,17742-69-7,O=[N+]([O-])c1cc(c(OC)c(c1)Cl)Cl,Training,1,1,70,0.5704393697037395,52.370000000000005,49.66840000000001,3.280050423617279,330.5860457788036,222.027,2.9102000000000006
5706,5714,3947-65-7,OC2C(OC(OC1C(O)C(O)C(N)CC1(N))C(N)C2(O))CN,Training,1,0,130,0.24796073984315498,203.46,75.15880000000003,2.077391970602866,375.5256438020629,322.3620000000001,-5.115599999999996
5707,5715,527-69-5,O=C(c1occc1)Cl,Training,1,1,42,0.5414982415326205,30.21,28.891499999999997,2.9283752374267684,178.3185566594942,130.52999999999997,1.6586
5708,5716,108-72-5,Nc1cc(N)cc(N)c1,Training,1,1,48,0.4376677409388704,78.06,39.6792,3.165670309917317,169.06517765499825,123.159,0.43320000000000003
5709,5717,80223-79-6,O=C(C)Cc1ccc(OC)c(c1)S(=O)(=O)Cl,Training,1,0,88,0.7759622500270162,60.440000000000005,60.41780000000003,3.273070805393835,507.55035647595605,262.71399999999994,1.7542
5710,5718,122371-93-1,N#Cc2c(N=Nc1ccc(cc1(NC(=O)COC))N(CC)CC)sc(C=O)c2Cl,Training,1,1,152,0.4451225196988756,107.15,114.11620000000006,2.4530312795293594,963.4847074895162,433.92100000000016,4.932180000000003
5711,5719,78491-02-8,O=C(NCO)N(CO)C1C(=O)N(C(=O)N1(CO))CO,Training,1,0,108,0.2568014736814685,153.88,56.58290000000002,3.0335850790004804,376.10894948717254,278.221,-3.6124999999999994
5712,5720,22974-74-9,O=C(NO)c1cc2ccccc2(cc1(O)),Training,1,1,76,0.4873539693329643,69.56,54.86550000000001,2.667671708961537,522.2220028116267,203.197,1.6644
5713,5721,1458-98-6,C=C(C)CBr,Training,1,1,30,0.3804257530612643,0.0,28.60799999999999,2.8473789230876716,38.912609383243264,135.004,1.9574
5714,5722,132929-84-1,O=C(OOC(C)(C)CCC)OC(C)C,Training,1,0,84,0.39198207618995157,44.760000000000005,52.77400000000004,3.7531427649582945,174.96081175542733,204.266,3.058300000000002
5715,5723,77359-11-6,O=C(O)CC(=O)OCc1ccc(cc1)[N+](=O)[O-],Training,1,1,90,0.356715919731302,106.74000000000001,55.14520000000001,2.49739822125388,438.61427422037866,239.18300000000002,1.1127
5716,5724,124409-98-9,Fc1ccc(N)c(OCC(O)C)c1(F),Training,1,1,78,0.7279633856412242,55.480000000000004,47.94620000000001,2.8916556324209264,328.8331473417809,203.18800000000002,1.3066000000000002
5717,5725,4244-84-2,O=C(OCC)CCN,Training,1,0,48,0.5249431417061761,52.32,30.30439999999999,3.0551722039096187,64.82892142331043,117.14800000000001,-0.10169999999999979
5718,5726,589-09-3,C=CCNc1ccccc1,Training,1,0,52,0.6236139877765806,12.03,45.12870000000002,2.4987708532837547,191.14305668335558,133.19399999999996,2.2845000000000004
5719,5727,62775-08-0,O=C2c3ccccc3(C(OCC1OC1)=CN2C),Training,1,0,88,0.7481098717149937,43.76,64.42400000000004,2.08635245832156,613.5809513449273,231.25099999999995,1.3161
5720,5728,22592-15-0,C(#CCCl)CC,Training,1,1,34,0.32228270435679596,0.0,28.78699999999999,2.898667618025187,57.742967633420264,102.56400000000001,1.6386
5721,5729,335-05-7,O=S(=O)(F)C(F)(F)F,Training,1,1,50,0.3797972292446785,34.14,16.082800000000002,4.534784710193742,162.967556752381,152.06799999999998,0.8055000000000001
5722,5730,90505-34-3,O=C(N=C(N1CCCC1(OS(=O)(=O)C))C)OCc2ccc(cc2)[N+](=O)[O-],Training,1,1,142,0.2475391514480076,128.41000000000003,92.04720000000006,1.9307337530618216,805.0338472872063,385.39800000000014,2.0479000000000003
5723,5731,90505-36-5,O=C(N=C(N1CCC(C1)S)C)OCc2ccc(cc2)[N+](=O)[O-],Training,1,1,118,0.30379619724849444,85.04,85.35440000000004,1.8531698489343889,588.2556754572379,323.374,2.653900000000001
5724,5732,61350-60-5,O=C(OCc1ccccc1)N2CCCC2(C(=O)Cl),Training,1,1,96,0.7909500718756614,46.61,67.21500000000003,1.8998708907575197,435.12231396129,267.71199999999993,2.553000000000001
5725,5733,4858-85-9,n1ccnc(c1Cl)Cl,Training,1,0,42,0.5612847450460487,25.78,32.052,3.1348615113454477,168.14811391899892,148.98000000000002,1.7833999999999999
5726,5734,21273-22-3,C(C1CSC(CCl)CS1)Cl,Training,1,1,60,0.6520496810140718,0.0,53.93200000000002,2.173831978453414,79.74860596185445,217.18599999999998,2.6812000000000014
5727,5735,132230-40-1,O(C)CC(OCC1OC1)C,Training,1,1,60,0.5271204037395841,30.990000000000002,37.029999999999994,1.8875869527066083,90.85200900961469,146.18599999999998,0.4367000000000001
5728,5736,1806-23-1,O=C(c1ccc(F)cc1)c2ccccc2Cl,Training,1,1,80,0.7242969490307496,17.07,61.28450000000002,2.3962786503407143,519.7107327512057,234.657,3.7101000000000015
5729,5737,5162-44-7,C=CCCBr,Training,1,1,30,0.4006262497370573,0.0,28.60799999999999,2.4017152226171965,24.828921423310437,135.004,1.9574
5730,5738,33632-27-8,O=C(N2c1ccc(cc1CC2)[N+](=O)[O-])C,Training,1,1,78,0.5163472776828866,63.45,54.82740000000002,2.416421340253131,442.2936832520898,206.20099999999994,1.5038
5731,5739,135397-28-3,O=C(OC)c1c(nn(c1S(=O)(=O)Cl)C)Cl,Training,1,1,84,0.5875895810271847,78.25999999999999,52.596300000000014,3.575996960228956,507.44672519164044,273.097,0.7876
5732,5740,10141-22-7,O=CC(C)(CCl)Cl,Training,1,1,42,0.4194187483615397,17.07,31.041999999999994,3.575471150366868,70.09004635215048,140.997,1.4216
5733,5741,10263-19-1,O=C(C=Cc1cc(OC)c(OC)c(OC)c1)Cl,Training,1,0,92,0.5997719036768436,44.760000000000005,65.99200000000003,3.2179156762590817,415.12692355943756,256.68499999999995,2.4910000000000005
5734,5742,7693-52-9,O=[N+]([O-])c1cc(ccc1(O))Br,Training,1,1,58,0.5790391897350138,63.370000000000005,42.46120000000001,3.2322088703054925,299.87891172429886,218.00599999999997,2.0629000000000004
5735,5743,23063-36-7,c1cc(ccc1C)C(Cl)Cl,Training,1,0,54,0.572908982191102,0.0,45.62600000000002,2.8937627836066775,201.00250549239357,175.05799999999996,3.4712200000000015
5736,5744,3967-54-2,O=C1OCC(O1)Cl,Training,1,1,40,0.35084711909231786,35.53,22.073999999999995,2.3970671426901595,92.18080946738405,122.50699999999999,0.7181
5737,5745,456-19-9,Fc1ccc(cc1)C(Cl)Cl,Training,1,1,54,0.5798009340236678,0.0,40.847000000000016,2.893762783606678,205.35102103799036,179.021,3.3019000000000007
5738,5746,2234-16-4,O=C(c1ccc(cc1Cl)Cl)C,Training,1,0,58,0.6195852926160013,17.07,46.46650000000002,3.196069662125921,294.1435742307893,189.041,3.1960000000000015
5739,5747,3967-55-3,O=C1OC(C(O1)Cl)Cl,Training,1,1,46,0.39204167545308877,35.53,26.848,2.5063665966621937,103.09616281328597,156.952,1.283
5740,5748,609-60-9,O=S(=O)(c1ccc(cc1C)C)Cl,Training,1,0,66,0.6578762061158262,34.14,48.95480000000002,3.385778368994771,395.5189293011759,204.67799999999997,2.2309400000000004
5741,5749,941-55-9,N#[N+][N-]S(=O)(=O)c1ccc(cc1)C,Training,1,0,68,0.5356142494971436,76.39,46.80780000000002,3.107729774970519,429.80061350984863,197.219,1.8255000000000001
5742,5750,594-44-5,O=S(=O)(CC)Cl,Training,1,1,38,0.48431870782550573,34.14,25.313799999999993,3.8506216389836694,113.50977500432694,128.57999999999998,0.5749000000000001
5743,5751,354-87-0,O=S(=O)(F)C(F)(F)C(F)(F)F,Training,1,1,68,0.4758491633311702,34.14,21.029800000000005,5.079498628795793,235.7981229131837,202.07499999999996,1.4408000000000003
5744,5752,923-41-0,O=C1c4ccccc4(C(=O)c2c(O)c3c(c(O)c12)CC(N)(C(=O)C)CC3(O)),Training,1,1,138,0.47316178146592386,137.92,93.95880000000001,2.0353639069247773,1056.922844078533,367.3570000000001,1.1392999999999998
5745,5753,14214-31-4,C(=NCC(=C)Cl)=S,Training,1,1,38,0.4137670333989961,12.36,34.886,3.3238344559115856,114.85820232265878,133.603,1.8417
5746,5754,105827-91-6,n1cc(CCl)sc1Cl,Training,1,1,44,0.5868127331190187,12.89,36.681000000000004,2.837541430565328,174.3011683847082,168.048,2.5353000000000003
5747,5755,917-92-0,C#CC(C)(C)C,Training,1,0,34,0.38979118257318324,0.0,28.287999999999986,3.552734354515761,67.01955000865388,82.14599999999999,1.6657
5748,5756,144870-62-2,O=C=NCC1CSC(CN=C=O)CS1,Training,1,0,76,0.5310386097632301,58.86,58.46900000000003,2.2311060264749276,236.51484454403226,230.31399999999996,0.8752000000000001
5749,5757,83710-73-0,O=CC1=C(C(C=O)CCC1)Cl,Training,1,1,60,0.5942812826772759,34.14,42.34800000000002,2.867510295798743,208.13759778363286,172.61099999999996,1.6771999999999998
5750,5758,132220-02-1,O2c1cc(ccc1C(=CC2=S)C)N(CC)CC,Training,1,0,90,0.7516416829198442,16.380000000000003,75.34600000000005,2.60748727943089,584.2821705947141,247.36299999999994,4.316910000000004
5751,5759,31645-35-9,O=C(OCc2c3ccccc3(cc1ccccc12))C(=C)C,Training,1,1,104,0.39642056209369925,26.3,86.06400000000005,2.1560493607459748,792.4389110972065,276.33500000000004,4.612300000000003
5752,5760,16490-49-6,N(C)(C)P(N(C)C)(N(C)C)(Cl)Cl,Training,1,1,76,0.6933626352384789,9.72,59.68700000000004,5.091402023634385,141.6468080000389,234.111,2.2771
5753,5761,93749-91-8,[O-][N+](=Cc1ccc(cc1)N(CC)CC)c2ccccc2,Training,1,1,104,0.3571437392684492,29.310000000000002,84.89840000000005,2.1834794932701787,557.3036923427362,268.35999999999996,3.793700000000003
5754,5762,33252-30-1,N#Cc1ccnc(c1)Cl,Training,1,1,44,0.5109737580721063,36.68,33.962,3.11920179192052,251.4799274363371,138.557,1.6066799999999999
5755,5763,95360-33-1,O=C(OC)Cc1ccc(cc1)CCl,Training,1,0,70,0.5496454785774556,26.3,51.71900000000003,2.637987639902156,279.48114931490306,198.64899999999997,2.1409000000000002
5756,5764,40119-17-3,O(c1ccc(cc1(OC))NN)C,Training,1,1,66,0.5216746320280338,56.510000000000005,47.35610000000001,3.0181273951126535,263.23481493850056,168.196,0.9893999999999998
5757,5765,821-06-7,C(=CCBr)CBr,Training,1,1,36,0.4882759499437308,0.0,36.72800000000001,2.7343859935615473,34.81274391313339,213.89999999999998,2.3324000000000007
5758,5766,103816-19-9,O=C(N2CCC(N1CCCCC1)CC2)Cl,Training,1,1,86,0.509903840937015,23.550000000000004,61.26800000000004,1.7904588461567088,220.62781116373304,230.73899999999995,2.2955000000000005
5759,5767,20395-16-8,O=C1N(C(=O)N(C(=O)N1CC=C)CC2OC2)CC=C,Training,1,0,102,0.4850904503044036,78.53,69.35600000000002,2.6684923049211133,627.4356281327453,265.26899999999995,-1.0574999999999992
5760,5768,34718-47-3,O=C(C(Br)(Br)Br)Cl,Training,1,1,42,0.49598739099703404,17.07,40.372,3.7911184170869663,85.42592196522058,315.18600000000004,2.5903
5761,5769,43204-63-3,N(CCBr)CCBr,Training,1,1,44,0.5685561119786104,12.03,40.45770000000002,2.447472887876344,28.870765403276856,230.93099999999995,1.3658
5762,5770,52583-35-4,N#Cc2cc(cc(c2(N=Nc1ccc(cc1(NC(=O)C))N(CCOC)CCOC))[N+](=O)[O-])[N+](=O)[O-],Training,1,1,184,0.26458050088928814,185.59,125.35250000000008,2.5529765707427505,1169.3420474002346,485.4570000000004,3.847680000000004
5763,5771,188021-38-7,O(c1c(cc(cc1Br)C)C(C)(C)C)CC=C,Training,1,0,88,0.7353921777236517,9.23,73.27100000000003,3.2630163141476514,388.4571943408723,283.209,4.619820000000004