smiles_r,human_VDss_L_kg,human_CL_mL_min_kg,human_fup,human_mrt,human_thalf,MW,HBA,HBD,TPSA_NO,RotBondCount,MoKa.LogP,MoKa.LogD7.4,molecular_weight_smiles_r
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,1.0150000000000001,4.35,0.33,3.7,15.0,477.47,12.0,5.0,207.3,11.0,0.35,-6.0,475.1615139318199
C#CCCCC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1,12.0,8.9,,22.3,50.7,300.44,2.0,1.0,37.3,6.0,5.4,5.4,299.20165368391
C#CCN(Cc1cc2c(=O)nc(C)[n-]c2cc1C)c1ccc(C(=O)NC(CCc2nnn[n-]2)C(=O)[O-])c(F)c1,0.53,0.29,0.01,30.38,78.5,532.53,12.0,4.0,169.8,11.0,2.4,-2.6,529.1764501437301
C#CC[NH+](C)C(C)Cc1ccccc1,1.9,20.0,0.13,1.6,1.3,187.28,1.0,0.0,3.2,5.0,2.8,2.3,188.14337599609
C#C[C@@]1(O)[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O,1.1,1.6,,11.7,10.9,267.24,8.0,4.0,130.8,3.0,-3.2,-3.2,267.08552051600003
C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,0.46,0.8,0.023,9.6,10.0,310.43,2.0,1.0,37.3,2.0,4.1,4.1,310.193280072
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3C(=C)C[C@@]21CC,2.87,2.0,0.02,23.6,25.0,324.46,2.0,1.0,37.3,2.0,4.0,4.0,324.208930136
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,1.5,1.8,0.025,14.0,9.4,312.45,2.0,1.0,37.3,2.0,3.5,3.5,312.208930136
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,5.18,15.71,,5.49,2.31,337.46,3.0,1.0,46.6,1.0,3.7,3.7,337.20417910400005
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C,2.3,4.7,0.011,8.2,8.4,376.47,5.0,2.0,83.8,3.0,1.6,-1.9,375.12716841591003
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,4.3,7.0,0.014,11.0,9.7,296.4,2.0,2.0,40.5,1.0,3.5,3.5,295.17035355591
C#C[C@]1(OS(=O)(=O)[O-])CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,0.61,1.3,,7.8,9.3,376.47,5.0,2.0,83.8,3.0,1.9,1.8,374.11989196382
C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1,0.56,11.99,,0.78,5.01,434.49,8.0,3.0,105.6,12.0,4.3,4.3,434.19540531199993
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,0.77,1.69,0.07,7.55,6.5,393.44,7.0,1.0,74.7,11.0,3.8,3.8,393.16885621599994
C/C(=C\[C@H](C(C)C)[NH+](C)C(=O)C(NC(=O)C1CCCC[NH+]1C(C)C)C(C)(C)C)C(=O)[O-],1.26,0.97,,21.5,17.5,437.62,7.0,2.0,89.9,8.0,4.0,1.4,438.33263330808995
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,11.0,10.0,0.2,18.0,17.0,506.7,7.0,3.0,112.0,2.0,3.9,3.9,506.28144344399993
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,14.4,2.17,0.22,110.6,92.3,507.68,7.0,2.0,109.3,2.0,3.8,3.8,507.2654590319999
C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,0.23,2.55,,1.5,1.8,1131.26,24.0,13.0,388.0,16.0,-1.2,-4.5,1129.5436271799106
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,0.28,1.65,,2.85,2.4,1131.26,24.0,13.0,388.0,16.0,-1.2,-4.5,1129.5436271799106
C/C=C/c1cc(OC)c(OC)cc1OC,1.0,8.8,,1.9,3.7,208.25,3.0,0.0,27.7,4.0,2.7,2.7,208.109944372
C1COC(NC(C2CC2)C2CC2)=[NH+]1,4.5,7.1,0.9,10.6,8.3,180.25,3.0,1.0,33.6,4.0,0.91,-2.2,181.13353958409
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1,0.36,5.15,,1.2,8.3,723.58,17.0,7.0,229.6,12.0,1.9,1.9,723.2109507720899
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c([O-])cc(CCCCC)cc1[O-],6.69,13.55,,8.23,23.82,314.46,2.0,2.0,40.5,6.0,7.4,7.4,312.21002729581994
C=C(CC(NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)[O-],0.7,3.08,,3.78,8.2,451.44,12.0,5.0,207.3,9.0,0.16,-6.0,449.14586386781997
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,0.26,8.7,,0.5,0.5,303.14,4.0,1.0,63.6,6.0,2.8,-0.46,301.00398777191003
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,0.25,0.31,,13.29,11.0,416.64,3.0,3.0,60.7,5.0,6.0,6.0,416.32904526799996
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,,0.82,,,48.6,400.64,2.0,2.0,40.5,6.0,7.3,7.3,400.3341306479999
C=C1C=CC=C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c5c(c4c3C2=O)NC2(CC[NH+](CC(C)C)CC2)[NH2+]5)NC1=O,9.3,2.4,0.29,65.0,37.0,847.0,15.0,5.0,205.5,5.0,6.3,3.7,847.4487852560899
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,0.13,2.0,,1.0,1.9,532.58,10.0,2.0,153.5,13.0,2.0,-3.7,530.2162944478199
C=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5,8.2,15.0,0.65,9.1,8.8,339.43,4.0,2.0,52.9,2.0,2.5,2.0,339.18344366
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,1.46,0.75,0.43,32.5,37.8,731.87,13.0,2.0,155.6,4.0,2.1,0.36,732.39535271609
C=CC(=O)[NH+]1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,9.75,16.4,0.03,9.9,5.0,440.5,8.0,1.0,99.2,5.0,4.0,4.0,441.2033504600901
C=CC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C(NOCC(=O)[O-])c3csc(N)n3)[C@H]2SC1,0.24,1.0,0.31,3.9,3.2,453.45,12.0,4.0,184.5,8.0,-0.38,-6.7,452.03401336791006
C=CCC1(C(C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O,1.1,12.0,0.27,1.5,1.6,262.3,5.0,1.0,66.5,5.0,1.8,1.7,261.12446598391
C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)[NH+]3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1.2,0.7,0.01,27.0,26.0,804.02,13.0,3.0,178.4,7.0,4.0,4.0,804.4892531000901
C=CCN(C1=[NH+]CCN1)c1c(Cl)cccc1Cl,2.72,12.0,0.4,3.77,3.14,270.16,3.0,1.0,27.6,4.0,3.0,1.7,270.05592922809
C=CCNc1nc(NCC=C)nc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,35.37,0.97,0.01,607.0,1344.0,477.55,7.0,2.0,69.2,10.0,6.0,6.0,478.25252682009
C=CCOc1ccccc1OC[C@H](O)C[NH2+]C(C)C,0.72,7.7,0.19,1.56,1.09,265.35,4.0,2.0,50.7,9.0,2.0,0.24,266.17507004809
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1,0.21,3.7,0.54,0.95,1.6,529.77,6.0,1.0,59.0,6.0,0.19,-0.28,530.40726104818
C=CC[N@@+]12CC[C@@]34c5ccccc5[NH+]5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7[NH+](C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,0.32,1.3,,4.1,3.6,666.89,6.0,2.0,46.9,6.0,-4.8,-4.8,668.40683258436
C=CC[NH+]1CCCC1CNC(=O)c1cc2[n-]nnc2cc1OC,1.6,6.6,,4.0,2.8,315.37,7.0,2.0,83.1,6.0,1.9,0.91,315.169524912
C=CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC,2.3,5.47,,7.0,4.8,382.48,8.0,3.0,113.8,8.0,0.97,-0.1,383.17475276409004
C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4OC2C(=O)CC[C@@]3(O)[C@H]1C5,1.7,23.0,0.54,1.2,1.1,327.37,5.0,2.0,70.0,2.0,1.1,0.89,327.147058152
C=CC[NH2+]c1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N2,2.0,10.18,,3.27,3.0,585.69,11.0,4.0,166.3,7.0,2.9,2.9,586.3122917880899
C=CCc1ccccc1OCC(O)C[NH2+]C(C)C,3.2,15.0,0.18,3.6,2.5,249.35,3.0,2.0,41.5,8.0,2.4,0.64,250.18015542809
C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)C[NH+]1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1,2.77,11.78,0.012,3.92,20.0,748.29,14.0,3.0,182.3,12.0,5.5,2.4,747.270476732
C=C[C@@H]1C[NH2+]CC[C@@H]1CCCc1ccnc2ccc(OC)cc12,24.4,26.0,,15.6,12.1,310.43,3.0,1.0,34.1,6.0,4.3,2.0,311.21178990409004
C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,2.9,4.0,0.26,12.0,6.6,324.42,4.0,1.0,45.6,4.0,2.9,2.1,325.19105446009
C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,1.8,1.9,0.3,16.0,11.0,324.42,4.0,1.0,45.6,4.0,2.9,2.1,325.19105446009
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H]([NH3+])C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,1.32,3.96,0.17,5.53,6.4,507.73,6.0,3.0,109.8,6.0,3.4,0.75,508.3091209920899
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CCC(=O)OC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)[O-])C=C1[N-]C(=C3C=CC(C(=O)OC)=C(C(=O)OC)[C@@]13C)C=2,0.51,1.73,,4.9,6.06,718.79,12.0,3.0,168.7,12.0,2.3,-3.5,716.2857113998201
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CCC(=O)[O-])c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=C1[N-]C(=C3C=CC(C(=O)OC)=C(C(=O)OC)[C@@]13C)C=2,0.63,1.6,,6.6,5.6,730.89,12.0,5.0,168.1,12.0,3.4,-0.66,716.2857113998201
C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,0.98,14.0,0.008,1.17,0.83,238.28,3.0,2.0,44.9,1.0,2.2,2.2,238.110613068
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])C[C@H]2C[C@H]1O,0.37,16.0,0.4,0.39,0.57,360.49,4.0,3.0,77.8,9.0,3.5,0.96,359.22278305190997
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,16.0,1.9,,140.0,129.0,472.54,10.0,1.0,113.5,5.0,3.1,1.5,473.24079858809006
CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C,0.45,0.5,0.02,15.7,16.6,429.59,3.0,1.0,40.5,3.0,4.8,4.8,429.26677936000004
CC(=O)C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,0.16,0.007,0.01,367.0,350.0,270.21,4.0,2.0,73.1,3.0,3.9,2.4,270.061612188
CC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,2.0,22.0,0.01,1.5,4.7,318.49,2.0,1.0,37.3,1.0,4.0,4.0,318.255880328
CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,0.13,0.055,0.015,39.0,29.0,308.33,4.0,1.0,63.6,4.0,2.6,0.2,307.09758253991
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.8,39.0,0.51,0.77,1.2,278.31,7.0,0.0,75.5,5.0,0.65,0.65,278.13789043599996
CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O,0.24,1.28,0.02,3.125,7.22,353.33,7.0,1.0,106.7,6.0,2.5,0.12,352.08266074791
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.16,2.0,1.0,1.3,1.5,821.14,12.0,8.0,199.9,12.0,-2.8,-2.8,820.880323412
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],1.35,8.33,,2.7,3.05,560.68,14.0,6.0,205.8,23.0,-2.6,-5.8,561.36063894809
CC(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[NH+]1CCCC1C(=O)[O-],,18.7,,,0.08,487.5,14.0,7.0,228.5,14.0,-3.3,-8.6,487.22782763600003
CC(=O)NC(CS)C(=O)[O-],0.55,3.1,0.17,3.0,5.5,163.19,4.0,2.0,66.4,3.0,-0.53,-3.8,162.02303769591
CC(=O)NC(CSSCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,1.98,1.67,,19.9,19.05,1048.25,31.0,22.0,557.7,40.0,-8.1,-9.0,1051.5581753443598
CC(=O)NCCCS(=O)(=O)[O-],0.3,3.75,1.0,1.54,3.2,181.21,5.0,2.0,83.5,4.0,-1.7,-5.2,180.03360237991
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.58,1.8,0.69,5.4,4.5,337.35,7.0,1.0,71.1,4.0,1.1,1.1,337.1437843399999
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+],0.23,1.6,0.86,2.4,1.7,332.31,11.0,8.0,198.2,7.0,-3.8,-6.1,332.1331989800001
CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I,0.17,2.7,1.0,1.0,1.3,627.94,6.0,2.0,86.7,3.0,1.4,-1.9,626.77802437991
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.26,1.7,1.0,2.6,1.8,613.91,6.0,3.0,95.5,3.0,0.98,-2.3,612.7623743159099
CC(=O)Nc1ccc(C2=N[N-]C(=O)CC2C)cc1,2.38,0.45,0.4,88.0,70.0,245.28,5.0,2.0,70.6,2.0,0.71,0.71,244.10915026791
CC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,,2.28,0.93,,12.2,266.34,5.0,3.0,70.6,7.0,0.95,-0.84,267.17031901609
CC(=O)Nc1ccc([O-])cc1,1.0,5.0,0.52,3.3,2.5,151.16,3.0,2.0,49.3,1.0,0.76,0.76,150.05605207591
CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,13.94,0.8,0.03,304.0,229.0,615.39,9.0,2.0,102.1,5.0,4.6,4.6,615.0778804360001
CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.37,0.65,0.04,9.5,,222.25,7.0,2.0,115.0,2.0,-1.5,-1.6,221.988132052
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(CC(C)C)NC(=O)OC(C)(C)C)[C@@H]3OC(=O)O[C@]3([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,13.83,8.12,,28.39,30.1,871.92,18.0,3.0,245.8,15.0,3.6,3.6,871.362649364
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C1=O)C2(C)C,17.0,10.8,,26.1,33.9,831.9,15.0,3.0,210.3,14.0,3.3,3.3,831.3466053760001
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,3.0,6.4,0.12,7.8,11.0,853.91,15.0,4.0,221.3,14.0,2.9,2.9,853.330955312
CC(=O)OCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)CC#N)[C@H]2SC1,0.49,3.69,,2.21,2.02,339.32,9.0,2.0,136.8,7.0,-1.5,-4.5,339.05250613600003
CC(=O)OCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)CSc3ccncc3)[C@H]2SC1,0.13,2.7,0.55,0.8,1.2,423.46,9.0,2.0,125.9,8.0,-0.63,-3.6,423.05587726400006
CC(=O)OCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1,0.07,1.8,0.22,0.65,0.95,396.44,8.0,2.0,113.0,7.0,0.069,-2.9,396.04497823200006
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,2.1,14.0,0.04,2.5,11.0,807.88,15.0,5.0,224.4,12.0,3.0,3.0,807.3466053760001
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,0.2,1.5,0.09,2.2,1.9,572.86,6.0,0.0,52.6,6.0,-0.36,-0.36,572.4542112401799
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[NH+]1CCCCC1,0.3,4.5,0.25,1.1,1.4,557.83,6.0,0.0,55.8,6.0,3.1,1.6,558.43856117618
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([NH+]3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[NH+]1CC[N+](C)(C)CC1,0.35,3.0,0.98,1.9,1.9,602.89,8.0,0.0,59.1,6.0,-2.1,-2.1,604.49056220836
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-],0.23,0.35,0.02,10.6,9.8,515.7,6.0,2.0,106.9,6.0,5.7,3.3,515.33781280391
CC(=O)O[C@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@H](O[C@H]5C[C@@H](O)[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1,0.78,8.7,0.07,72.3,51.6,822.98,15.0,5.0,209.1,9.0,0.93,0.93,822.440171412
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,1.31,212.3,,0.1,0.062,369.41,6.0,0.0,65.1,4.0,1.9,1.1,370.16489928809006
CC(=O)Oc1ccccc1C(=O)[O-],0.22,12.0,0.68,0.3,0.26,180.16,4.0,1.0,63.6,3.0,1.6,-1.7,179.03498228391
CC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH+]4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,2.95,23.54,0.006,2.09,7.33,601.62,12.0,3.0,176.7,6.0,1.5,1.4,600.15450535991
CC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,38.0,24.0,0.076,26.0,16.0,497.49,10.0,5.0,176.6,3.0,1.3,-1.5,496.1613049919099
CC(=O)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C,2.6,5.43,,7.9,12.0,407.98,5.0,1.0,66.6,9.0,2.9,1.8,409.24850791217995
CC(=O)[NH+]1CC[NH+]([C@H]2CC[NH+](C(=O)[NH+](C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1,2.77,3.07,1.0,15.04,15.6,616.61,6.0,0.0,47.1,4.0,5.4,5.4,620.2939297083599
CC(=[NH2+])N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1,1.55,1.86,,14.4,24.02,444.53,7.0,4.0,123.5,8.0,3.8,-1.3,445.22341720809004
CC(=[NH2+])N1CC[C@H](SC2=C(C(=O)[O-])[NH+]3C(=O)C([C@@H](C)O)[C@H]3C2)C1,0.19,2.6,,1.2,0.96,339.41,7.0,3.0,104.9,5.0,0.18,-2.1,340.13255360408994
CC(C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1,0.08,0.62,0.015,2.3,2.1,260.31,3.0,1.0,54.4,4.0,2.7,-0.53,259.04343879191003
CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1,0.04,0.76,0.006,0.88,2.1,260.31,3.0,1.0,54.4,4.0,2.7,-0.31,259.04343879191003
CC(C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1,0.12,0.65,0.01,2.7,2.11,281.31,4.0,1.0,57.6,3.0,2.4,-0.59,280.09791688791
CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0.22,0.51,0.001,7.2,9.9,273.71,3.0,2.0,53.1,2.0,4.0,0.95,272.04837985191006
CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1,0.13,1.6,0.008,1.4,2.1,254.28,3.0,1.0,54.4,4.0,2.9,-0.072,253.08701785591
CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1,0.1,0.6,0.02,2.8,2.24,242.27,3.0,1.0,46.5,4.0,3.2,0.48,241.08701785591
CC(C(O)c1ccc([O-])cc1)[NH+]1CCC(Cc2ccccc2)CC1,18.99,64.57,,4.9,4.32,325.44,3.0,2.0,43.7,5.0,3.6,1.8,325.20417910400005
CC(C)(C(=O)[O-])c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.41,0.4,0.05,16.7,9.8,499.64,5.0,1.0,66.8,11.0,5.9,3.0,499.272258664
CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,1.1,3.1,0.2,5.9,9.4,530.66,10.0,2.0,111.6,9.0,2.1,2.1,532.32498796818
CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231,2.5,10.0,,4.0,3.2,326.3,8.0,2.0,119.4,0.0,-3.4,-3.4,326.10016753599996
CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3C=CC4=CC(C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C,0.54,0.33,0.03,27.0,27.0,399.57,4.0,2.0,66.4,2.0,4.8,2.2,398.27006759191
CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,1.1,2.4,0.095,7.6,6.0,372.54,4.0,2.0,58.2,1.0,3.2,3.2,372.277678392
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,3.6,13.0,0.028,4.6,13.0,670.84,11.0,5.0,166.7,12.0,3.6,3.3,671.3915451520899
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1C[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.82,18.0,0.36,0.76,1.0,613.79,9.0,4.0,118.0,11.0,3.0,2.9,615.37735788818
CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)[NH+]3Cc4cccc(F)c4C3)C[NH+]2C1=O,0.22,11.53,0.02,0.32,1.81,731.83,14.0,3.0,180.5,7.0,4.4,1.4,732.3073037240899
CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[n-]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)C1CC1,0.77,11.6,0.055812888,1.1,5.2,630.84,10.0,5.0,161.5,17.0,2.0,2.0,629.3378298679102
CC(C)(C)[N+](O)=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-],0.18,1.35,0.6,2.2,3.6,381.33,8.0,0.0,140.5,3.0,-3.5,-8.5,336.02171736790996
CC(C)(C)[NH2+]CC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,3.3,4.9,0.39,11.0,11.0,363.49,6.0,4.0,82.6,7.0,3.3,1.4,364.25946836809
CC(C)(C)[NH2+]CC(O)COc1cccc2c1CC(O)C(O)C2,1.9,2.9,0.14,11.0,9.2,309.4,5.0,4.0,81.9,5.0,1.1,-0.79,310.20128479608996
CC(C)(C)[NH2+]CC(O)c1cc([O-])cc([O-])c1,1.5,3.4,0.75,7.4,15.0,225.28,4.0,4.0,72.7,3.0,0.93,-0.41,224.12921701591
CC(C)(C)[NH2+]CC(O)c1ccc([O-])c(CO)c1,1.9,7.8,0.92,4.1,2.4,239.31,4.0,4.0,72.7,4.0,0.63,-1.5,239.152143532
CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2,,10.1,,,4.7,292.37,5.0,3.0,70.6,5.0,1.3,-0.6,293.18596908009005
CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1,1.5,8.5,0.9,3.0,2.2,316.42,7.0,2.0,79.7,6.0,1.4,-0.34,317.16418808009
CC(C)(C)c1[n-]cnc1/C=c1\[n-]c(=O)/c(=C/c2ccccc2)[n-]c1=O,3.0,7.4,,6.7,6.3,336.39,6.0,3.0,94.4,2.0,2.4,-2.8,333.13679652373
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CC[NH2+]CC3)s2)o1,5.14,13.0,,7.13,9.3,380.53,6.0,2.0,80.3,5.0,2.0,0.64,381.14134446009
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,0.65,2.86,0.003,3.8,2.6,519.56,7.0,2.0,110.9,5.0,5.3,5.2,519.1010515400001
CC(C)(F)CC([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,1.63,0.19,,147.3,108.0,525.56,6.0,2.0,99.1,9.0,3.7,3.7,526.17820205609
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,0.12,0.74,0.14,2.78,2.65,784.97,14.0,9.0,228.2,6.0,-0.048,-0.048,784.460906856
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0.15,0.68,0.002,3.8,5.0,586.18,4.0,2.0,70.4,11.0,8.3,4.8,584.2031662399099
CC(C)(ON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],0.31,2.4,0.79,2.2,1.8,546.58,13.0,3.0,191.2,9.0,-1.7,-4.1,546.099139044
CC(C)(S)C([NH3+])C(=O)[O-],1.26,10.65,0.12,1.97,3.04,149.21,3.0,2.0,63.3,1.0,-0.16,-1.8,149.051049592
CC(C)([NH3+])CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O,0.2,3.05,0.06,1.1,3.8,509.6,9.0,3.0,129.9,8.0,4.1,1.8,509.2539232320001
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,0.11,0.09,,20.2,18.5,947.15,18.0,12.0,298.1,13.0,-0.39,-0.39,946.5501157840002
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=CC4C[C@@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O,0.99,1.24,,13.3,14.6,628.75,8.0,2.0,119.4,8.0,7.9,4.9,626.28906546382
CC(C)=CC[NH+]1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1C2C,3.4,23.0,0.39,2.5,2.5,285.42,2.0,1.0,23.5,2.0,4.4,2.8,285.209264484
CC(C)=CC[NH+]1Cc2cc(Cl)cc3[n-]c(=S)n(c23)C[C@@H]1C,21.98,10.41,,35.17,25.96,321.87,3.0,1.0,24.0,2.0,5.0,1.7,321.10664632
CC(C)=c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CC[C@@H](O)C[C@@H](O)CC(=O)[O-],1.7,11.0,0.12,2.6,2.0,481.54,9.0,3.0,140.9,10.0,2.0,-1.3,480.1610083839099
CC(C)C(=O)OCC(=O)[C@]12O[C@@H](C3CCCCC3)O[C@@H]1C[C@@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,2.9,33.3,0.01,1.45,1.04,540.69,7.0,1.0,99.1,6.0,4.8,4.8,540.308703748
CC(C)C(NC(=O)C(C(C)C)[NH+](C)C)C(=O)[NH+](C)C(C(=O)[NH+]1CCCC1C(=O)[NH+]1CCCC1C(=O)NC(C)(C)C)C(C)C,0.33,9.6,,0.58,0.57,643.3,11.0,2.0,122.4,11.0,3.5,3.4,610.4759747643601
CC(C)C1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(Cc2ccccc2)C(=O)[NH+]1C,0.26,1.18,,3.67,3.6,588.66,15.0,8.0,235.9,10.0,-1.4,-3.7,589.3092720720899
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])CC1,0.15,1.8,0.029,1.4,1.5,317.42,4.0,2.0,66.4,6.0,3.8,0.67,316.19181727191
CC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc([O-])cc2)NC(=O)C(NC(=O)C([NH3+])Cc2ccc3ccccc3c2)CSSCC(C(=O)NC(C(N)=O)[C@@H](C)O)NC1=O,0.2,5.7,,0.57,1.03,1096.32,21.0,13.0,355.1,17.0,1.3,-2.3,1096.47430586009
CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1,0.13,39.5,0.02,0.05,1.1,719.91,12.0,4.0,158.5,20.0,5.0,4.9,720.43307561609
CC(C)CC1C(=O)[NH+]2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)C(=O)[NH+]12,4.02,12.85,,5.01,8.84,549.66,10.0,3.0,118.2,4.0,3.7,3.2,552.3169487042701
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,10.1,8.7,0.001,19.3,14.9,366.54,3.0,0.0,15.7,10.0,5.4,4.9,367.27439016009004
CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,10.0,19.0,0.17,8.8,18.0,384.24,8.0,4.0,124.4,9.0,0.8,0.8,384.19688568000004
CC(C)C[C@H](NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,0.87,0.29,,50.6,42.1,413.28,8.0,5.0,131.8,9.0,1.9,1.9,413.21220139599995
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,3.61,0.5,0.01,119.0,97.0,361.03,6.0,4.0,98.7,7.0,2.2,2.2,360.081492848
CC(C)C[NH+](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,,7.81,0.05,,15.0,547.66,10.0,3.0,140.4,12.0,2.8,2.8,548.2424979760899
CC(C)Cc1ccc(C(C)C(=O)[O-])cc1,0.15,0.82,0.006,3.0,1.6,206.28,2.0,1.0,37.3,4.0,3.2,0.34,205.12340336391
CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,,6.7,0.1,,0.28,432.59,5.0,3.0,87.0,14.0,5.2,5.2,432.2875743799999
CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)[NH+]3CCCCC3)c2)CC1,1.54,6.17,0.011,4.2,4.6,421.58,5.0,0.0,36.0,6.0,4.2,4.0,423.28748026418003
CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],0.23,1.2,,3.2,9.5,627.96,8.0,5.0,133.9,16.0,3.8,0.76,629.47904608418
CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,5.1,31.4,0.95,2.7,1.64,332.46,4.0,1.0,46.5,7.0,-0.72,-0.72,332.22202024009
CC(C)[N@+]1(C)[C@H]2CC[C@H]1C[C@H](OC(=O)C(c1ccccc1)C1CCCC1)C2,1.25,8.41,,2.48,3.3,370.55,3.0,0.0,26.3,6.0,1.6,1.6,370.27405581208995
CC(C)[NH+](CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0.52,0.9,0.16,9.6,7.0,339.47,4.0,1.0,59.2,8.0,2.2,-0.11,340.23833900009004
CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(CO)ccc1[O-])C(C)C,2.41,,0.5,,,341.49,3.0,2.0,43.7,8.0,4.1,0.67,341.235479232
CC(C)[NH+]1CCC([NH+](C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,6.6,16.0,0.15,6.9,6.5,370.92,3.0,0.0,23.5,5.0,4.9,3.0,372.19574406818
CC(C)[NH2+]CC(O)COc1ccc(CC(N)=O)cc1,0.95,2.5,0.94,6.3,6.1,266.34,5.0,3.0,84.6,8.0,0.35,-1.4,267.17031901609
CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1,4.8,3.4,0.4,24.0,17.0,307.43,4.0,2.0,50.7,11.0,2.6,0.81,308.22202024009
CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,2.4,3.7,0.66,11.0,10.0,325.44,5.0,2.0,59.9,12.0,2.2,0.46,326.23258492409
CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12,1.2,7.7,0.58,2.6,2.2,248.32,4.0,3.0,57.3,6.0,1.8,0.05,249.15975433209
CC(C)[NH2+]CC(O)COc1cccc2ccccc12,3.1,12.0,0.13,4.3,3.4,259.34,3.0,2.0,41.5,6.0,2.7,0.93,260.16450536409
CC(C)[NH2+]CC(O)c1cc([O-])cc([O-])c1,6.03,14.07,0.9,7.14,6.41,211.26,4.0,4.0,72.7,4.0,0.56,-0.66,210.11356695191
CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1,1.3,2.0,0.62,11.0,6.3,272.36,5.0,3.0,78.4,6.0,0.43,-1.4,273.12673995209
CC(C)[NH2+]CC(O)c1ccc([O-])c([O-])c1,1.5,56.0,0.71,0.43,0.41,211.26,4.0,4.0,72.7,4.0,0.79,-0.8,210.11356695191
CC(C)[NH2+]C[C@@H](O)COc1cccc2c1N(C(=O)c1cccnc1)CCC2,0.67,3.6,,3.1,12.4,369.46,6.0,2.0,74.7,7.0,1.4,-0.35,370.21251817609
CC(C)[NH2+]C[C@H](O)COc1ccc([O-])cc1,4.28,22.1,,3.23,2.85,225.28,4.0,3.0,61.7,6.0,1.2,-0.55,225.136493468
CC(C)c1cccc(C(C)C)c1[O-],4.7,36.0,0.016,2.2,3.2,178.27,1.0,1.0,20.2,2.0,4.2,4.2,177.12848874391
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0.42,16.0,0.0079,0.44,0.7,411.47,5.0,3.0,82.7,8.0,2.9,-0.11,410.17731007991006
CC(C1=C(CC[NH+](C)C)Cc2ccccc21)c1ccccn1,2.16,4.83,,5.98,4.6,292.42,2.0,0.0,16.1,5.0,4.0,2.5,293.20122522009
CC(C1=C(CC[NH+](C)C)Cc2ccccc21)c1cnccn1,1.86,3.4,,10.0,11.0,293.41,3.0,0.0,29.0,5.0,2.9,1.4,294.19647418809
CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C,0.32,1.6,,3.3,7.3,450.7,2.0,0.0,34.1,14.0,9.0,9.0,450.349780712
CC(CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C,5.1,1.1,0.08,81.0,56.0,281.44,1.0,1.0,12.0,5.0,5.0,2.1,282.22162631609
CC(CCc1ccc2c(c1)OCO2)[NH2+]CC(O)c1ccc([O-])c(C(N)=O)c1,7.9,16.0,,8.2,11.0,372.41,7.0,4.0,114.0,8.0,1.7,0.84,372.16852186799997
CC(CCc1ccccc1)[NH2+]CC(O)c1ccc([O-])c(C(N)=O)c1,4.8,23.0,0.5,3.5,4.4,328.41,5.0,4.0,95.6,8.0,1.8,0.97,328.178692628
CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C,16.0,16.0,0.051,17.0,23.0,294.43,2.0,0.0,6.5,4.0,4.6,3.1,295.21687528409
CC(CN1c2ccccc2Sc2ccccc21)C[NH+]1CC[NH+](CCOCCO)CC1,4.06,16.27,,4.16,3.11,427.6,5.0,1.0,39.2,9.0,3.8,3.0,429.24390120018
CC(CN1c2ccccc2Sc2ccccc21)[NH+](C)C,14.0,14.0,0.09,17.0,14.0,284.42,2.0,0.0,6.5,3.0,4.2,2.4,285.14199609209004
CC(CS)C(=O)[NH+]1CCCC1C(=O)[O-],0.75,12.0,0.73,1.0,2.0,217.29,4.0,1.0,57.6,3.0,0.97,-2.2,217.07726434
CC(Cc1ccc([O-])cc1)[NH2+]CC(O)c1cc([O-])cc([O-])c1,1.2,29.0,0.53,0.69,0.87,303.35,5.0,5.0,92.9,6.0,1.5,0.7,301.13250524782
CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1cnc[n-]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(N)=O,0.42,3.1,,2.45,2.46,873.01,18.0,11.0,300.9,23.0,0.42,-2.4,873.4518539640901
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0.28,1.9,1.0,2.5,2.1,777.09,11.0,8.0,188.4,10.0,-2.3,-2.3,776.8541086639999
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C([NH3+])Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)O)C(=O)N1,0.19,2.38,0.35,1.3,1.7,1019.24,20.0,13.0,332.2,17.0,-0.38,-3.4,1020.45503321618
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.59,1.17,,8.39,7.8,238.24,7.0,1.0,82.1,2.0,-0.044,-0.044,238.106590308
CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)[O-],0.19,0.05,0.0036,63.0,48.2,344.75,6.0,1.0,81.5,5.0,4.0,0.79,343.04910812390995
CC(Oc1ccccc1)C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.3,4.2,0.25,1.2,0.91,364.42,7.0,2.0,95.9,5.0,2.2,-1.1,364.10929274
CC(S)C(=O)NCC(=O)[O-],1.39,1.48,0.45,15.7,55.0,163.19,4.0,2.0,66.4,3.0,-0.23,-3.6,162.02303769591
CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)[NH+]1CCCC1C(=O)[O-],0.38,1.6,0.62,4.0,39.0,348.39,7.0,3.0,106.9,8.0,0.73,-3.4,348.1685218679999
CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)[NH+]1Cc2ccccc2CC1C(=O)[O-],0.13,0.93,0.32,2.3,2.3,410.46,7.0,3.0,106.9,8.0,1.8,-2.4,410.1841719319999
CC([NH2+]Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,2.19,1.17,,31.16,21.67,302.34,4.0,2.0,64.3,7.0,1.7,1.1,303.15033252009
CC([NH3+])CCCC(C)(C)O,2.14,10.72,,3.24,2.5,145.24,2.0,2.0,46.3,3.0,1.4,-1.6,146.15394068009
CC(c1ccccn1)c1c(CC[NH+](C)C)sc2ccccc12,1.83,5.31,,6.8,9.1,310.46,2.0,0.0,16.1,5.0,3.8,1.9,311.15764615609004
CC(c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F,5.37,0.85,0.01,105.5,86.9,437.47,6.0,1.0,87.6,8.0,4.0,4.0,437.1121876040001
CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,2.2,8.3,0.42,4.4,5.6,349.31,6.0,1.0,76.7,5.0,1.5,1.5,349.115044728
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1,0.068,0.025,0.0038,45.0,60.0,1164.38,16.0,3.0,227.4,30.0,9.0,9.0,1163.560620892
CC1(C)C(/C=C\C=C\C=C\C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0.035,6.8,0.05,0.086,0.065,752.98,8.0,1.0,117.8,14.0,5.4,3.1,751.28810280391
CC1(C)C(C(=O)[O-])[NH+]2C(=O)CC2S1(=O)=O,0.32,5.1,0.62,1.0,1.1,233.24,6.0,1.0,91.8,1.0,-0.25,-3.7,233.035793452
CC1(C)CC1C(=O)N=C(CCCCCSCC([NH3+])C(=O)[O-])C(=O)[O-],0.15,2.3,0.6,1.1,0.86,358.45,7.0,4.0,129.7,11.0,-0.068,-4.6,357.1489664799099
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)C=Cc4cc([O-])ccc4NC(=O)/C=C/C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1.45,7.6,,3.18,,729.9,10.0,4.0,167.3,9.0,6.8,1.7,726.36585298373
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.4,9.4,0.2,2.5,2.4,434.5,6.0,2.0,93.1,2.0,2.3,2.3,434.2104669319999
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.08,9.5,0.24,1.89,1.68,434.5,6.0,2.0,93.1,2.0,2.5,2.5,434.2104669319999
CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,0.8,0.27,0.72,48.7,34.8,339.36,9.0,1.0,115.5,3.0,0.47,0.44,339.098787632
CC1(C)SC2C(NC(=O)C(NC(=O)c3cnc4cccnc4c3[O-])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.16,1.9,0.1,1.4,1.2,521.55,11.0,4.0,161.8,8.0,1.8,-1.6,520.1296280039099
CC1(C)S[C@@H]2C(/[NH+]=C/N3CCCCCC3)C(=O)[NH+]2C1C(=O)[O-],0.37,6.3,0.9,1.0,1.1,325.43,6.0,1.0,73.2,3.0,2.4,0.068,326.1532890480899
CC1(C)S[C@@H]2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.17,1.9,0.52,1.5,1.1,378.4,8.0,3.0,124.0,5.0,1.2,-5.4,377.08128084391
CC1(C)S[C@@H]2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)[NH+]2C1C(=O)[O-],0.16,1.8,0.55,1.5,1.0,384.43,8.0,3.0,124.0,5.0,0.88,-5.7,383.03770177991
CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)NC(N)=[NH2+])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.24,1.6,0.8,2.5,2.09,434.47,11.0,6.0,177.7,6.0,0.061,-2.3,435.14451525608996
CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)[NH+]3CCNC3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.26,2.5,0.65,1.7,1.2,461.49,11.0,4.0,148.1,5.0,0.84,-2.5,462.14418090808994
CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)[NH+]3CC[NH+](/N=C/c4ccco4)C3=O)c3ccc([O-])cc3)C(=O)[NH+]2C1C(=O)[O-],0.2,3.61,,0.92,1.3,570.57,14.0,4.0,185.4,7.0,1.4,-2.0,571.1605592440899
CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)[NH+]3CC[NH+](S(C)(=O)=O)C3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.09,2.1,0.7,0.71,1.2,539.58,13.0,3.0,173.5,6.0,1.0,-2.3,541.1290076641798
CC1(C)S[C@@H]2C(NC(=O)C([NH3+])c3ccc([O-])cc3)C(=O)[NH+]2C1C(=O)[O-],0.25,3.3,0.85,1.3,1.1,365.4,8.0,4.0,133.0,4.0,0.42,-1.3,365.104541708
CC1(C)S[C@@H]2C(NC(=O)C([NH3+])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.22,2.8,0.85,1.3,1.4,349.4,7.0,3.0,112.7,4.0,0.85,-0.85,350.11690354008994
CC1(C)S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)[NH+]2C1C(=O)[O-],0.15,1.6,0.5,1.6,1.2,414.45,9.0,3.0,141.1,5.0,0.59,-4.7,413.0482664639099
CC1(C)S[C@@H]2C(NC(=O)COc3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.41,6.8,0.45,1.0,0.84,350.39,7.0,2.0,95.9,5.0,1.9,-1.4,350.09364267599994
CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)[NH+]2C1C(=O)[O-],0.24,6.9,0.4,0.58,0.7,334.39,6.0,2.0,86.7,4.0,2.0,-1.3,334.09872805599997
CC1(C)[C@@H](O[C@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]12,0.06,0.13,,7.83,8.83,822.93,16.0,8.0,267.0,7.0,1.5,-7.5,819.3819565477299
CC1(C)[C@H]2CC[C@@]3(C)C(C(=O)C=C4C5C[C@](C)(C(=O)[O-])CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O[C@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,0.09,0.05,,30.9,23.1,822.93,16.0,8.0,267.0,15.0,1.5,-7.5,819.3819565477302
CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])C3=CCC=CC3)[C@H]2SC1,0.21,3.3,0.95,1.1,0.85,349.4,7.0,3.0,112.7,4.0,0.48,-2.0,350.11690354009
CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccc([O-])cc3)[C@H]2SC1,0.23,2.5,0.39,1.5,1.1,363.39,8.0,4.0,133.0,4.0,-0.7,-2.1,363.088891644
CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccccc3)[C@H]2SC1,0.21,3.9,0.85,0.89,0.57,347.39,7.0,3.0,112.7,4.0,-0.27,-1.6,348.10125347609
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,3.1,140.0,,0.4,0.3,246.3,3.0,2.0,57.5,1.0,1.4,1.4,246.125594436
CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O,1.2,6.1,0.23,3.5,2.3,374.47,5.0,3.0,94.8,2.0,2.0,2.0,374.2093240599999
CC1=CC[C@@H](C(C)(C)O)C[C@@H]1O,0.43,2.7,,3.1,1.9,170.25,2.0,2.0,40.5,0.0,1.3,1.3,170.130679816
CC1=[NH+]C(=O)[C@](CC[NH+](C(C)C)C(C)C)(c2ccccc2)[C@H]2CCCCN12,0.58,6.79,0.7,1.58,1.89,369.54,4.0,0.0,35.9,6.0,4.0,2.6,371.29256564418
CC1=[NH+]S(=O)(=O)c2cc(Cl)ccc2N1,0.21,0.06,0.06,58.0,48.0,230.67,4.0,1.0,58.5,0.0,1.2,1.2,230.99895259609
CC1C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@H](C)C[NH2+]C(C2CC2)C(=O)[NH+]1C,0.1,0.1,0.01,15.2,11.8,538.65,8.0,3.0,99.8,3.0,4.3,3.7,540.31008685218
CC1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)C36C(O)C(=O)O[C@H]6OC4(C(=O)O5)[C@@]12O,0.62,2.3,,4.6,3.8,408.4,9.0,2.0,128.6,0.0,-3.3,-3.4,408.1420323479999
CC1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36C(O)C(=O)O[C@H]6OC4(C(=O)O5)[C@@]12O,0.91,2.3,0.8,6.6,5.2,424.4,10.0,3.0,148.8,0.0,-4.3,-4.5,424.13694696799985
CC1CC(=O)[N-]N=C1c1ccc(NN=C(C#N)C#N)cc1,0.24,3.8,0.02,1.1,1.1,280.28,7.0,2.0,113.4,5.0,2.2,0.87,279.09998255191005
CC1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1,14.0,46.0,,5.0,3.9,263.35,2.0,0.0,20.3,5.0,3.7,1.7,264.17581899609
CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)[NH+]2CC[C@@H](C)CC2C(=O)[O-])C1,0.17,5.0,0.46,0.57,0.4,508.63,11.0,6.0,177.7,10.0,1.5,-0.84,509.25406570409
CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,1.6,2.5,0.75,11.0,8.9,361.37,7.0,1.0,73.3,2.0,1.9,-0.4,361.14378433999997
CC=CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccc([O-])cc3)[C@H]2SC1,0.21,2.9,0.59,1.2,1.2,389.43,8.0,4.0,133.0,5.0,-0.39,-1.8,389.104541708
CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)[O-])C[C@H]2C[C@H]1O,0.08,3.8,,0.35,1.1,374.47,5.0,3.0,87.0,10.0,2.6,-0.63,373.20204760790995
CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H]2CC(=CCOCCCC(=O)[O-])C[C@H]2C[C@H]1O,2.4,66.2,,0.59,0.41,402.52,5.0,3.0,87.0,15.0,3.0,0.22,401.23334773590994
CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1,4.4,1.7,0.21,43.0,31.0,309.45,2.0,0.0,20.3,7.0,3.7,2.5,310.21654093609
CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1,0.48,9.2,,0.87,2.3,247.33,3.0,1.0,40.5,3.0,1.5,0.0027,247.157228912
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1,0.4,37.0,0.3,0.18,0.8,376.45,7.0,0.0,76.1,9.0,2.3,2.1,377.20709844808994
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1,9.4,15.0,0.075,10.0,14.0,386.55,4.0,0.0,32.8,8.0,3.9,2.9,387.21007565209
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1,0.45,3.9,0.086,1.9,1.6,416.52,9.0,0.0,81.1,9.0,2.8,2.7,417.2608653360901
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,1.05,13.1,0.2,1.3,1.9,259.34,3.0,1.0,38.3,4.0,2.7,2.7,259.157228912
CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,0.33,9.04,,0.62,0.75,245.32,3.0,1.0,38.3,4.0,2.1,2.1,245.141578848
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,0.29,36.0,0.13,0.1,0.5,521.04,7.0,1.0,107.0,8.0,4.0,4.0,520.222781204
CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,0.3,2.33,,2.15,1.28,217.26,5.0,0.0,66.4,7.0,-3.7,-3.1,217.131408088
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C,12.0,15.0,0.24,13.0,18.0,339.47,3.0,0.0,29.5,9.0,4.1,3.3,340.22710562009
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,3.6,17.0,0.1,3.9,6.0,500.57,5.0,1.0,80.7,6.0,3.3,3.3,500.18442975199997
CCC(=O)[NH+](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1,0.89,4.7,0.16,3.2,3.0,336.47,3.0,0.0,23.5,6.0,4.1,2.8,338.23471642017995
CCC(C(N)=O)[NH+]1CCCC1=O,0.6,0.9,0.9,11.15,8.23,170.21,4.0,1.0,63.4,3.0,-0.48,-0.48,171.11280414009
CCC(C)(C)[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1,1.2,11.0,0.017,1.9,1.5,369.5,4.0,2.0,58.6,11.0,4.0,2.0,370.23767030409
CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,0.87,7.2,0.043,1.3,1.4,422.55,6.0,3.0,104.1,11.0,4.2,1.4,421.2595624839099
CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,0.46,14.0,0.5,0.59,0.78,424.53,7.0,4.0,124.3,11.0,2.3,-0.54,423.2388270399099
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C([NH2+]CC[NH3+])NC(=O)C2C(O)CC[NH+]2C(=O)C(C(O)CC[NH3+])NC(=O)C(C(O)C(O)c2ccc([O-])cc2)NC(=O)C2CC(O)C[NH+]2C(=O)C(C(C)O)NC1=O,0.13,0.14,0.035,15.0,27.0,1093.31,25.0,16.0,412.0,23.0,-1.4,-6.3,1096.67216792436
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,7.4,5.1,0.002,24.0,25.0,705.63,12.0,0.0,100.8,11.0,5.8,5.8,704.2393070560003
CCC(CC)COC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1,7.1,5.7,,21.0,34.0,383.52,4.0,0.0,38.8,12.0,5.3,4.3,384.25332036809
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.37,4.8,0.97,1.3,1.8,284.35,6.0,3.0,101.6,6.0,0.57,-1.7,284.173607248
CCC/[NH+]=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,2.28,0.9,,42.6,32.9,460.97,6.0,2.0,82.4,8.0,4.4,4.0,461.12963241209
CCC1(c2cccc([O-])c2)CCCC[NH+](C)C1,3.3,28.0,0.73,2.0,1.7,233.35,2.0,1.0,23.5,2.0,3.1,1.5,233.177964356
CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O,0.54,0.063,0.49,140.0,99.0,232.24,5.0,2.0,75.3,2.0,1.3,1.1,230.07023933982
CCC1(c2cnc[n-]2)Cc2ccccc2C1,2.7,19.6,,2.3,1.7,212.29,2.0,1.0,28.7,2.0,2.6,2.4,211.12407205991
CCC1=C(C)C[NH+](C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+][C@H]3CC[C@H](C)CC3)cc2)C1=O,0.19,0.5,0.005,6.3,10.0,490.62,9.0,3.0,124.7,7.0,4.2,2.1,491.23226764009
CCC1=C[C@@H]2C[NH+](C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)[NH+](C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CC[NH+]5CC[C@]31[C@@H]54)C2,23.0,20.0,0.87,18.0,26.0,778.93,12.0,2.0,133.9,10.0,4.1,3.9,781.41599404427
CCC1=C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,12.0,12.0,,17.0,18.0,792.96,12.0,2.0,133.9,10.0,4.8,4.5,795.4316441082699
CCC1=NC(=O)C2CSSCC/C=C/[C@H](CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,1.2,7.4,0.07,2.6,11.0,540.7,10.0,4.0,142.7,2.0,-0.14,-0.14,540.207626872
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2[NH+]1C1CCCC1,31.2,17.1,,31.3,40.1,521.65,10.0,2.0,102.9,7.0,4.3,2.8,523.32599101218
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H]([NH+]5CC[NH+](CC6CC6)CC5)CC4)cc3OC)nc2[NH+]1C(C)C,80.5,11.6,,116.0,113.0,618.81,11.0,2.0,106.2,10.0,5.1,4.2,621.4224168162701
CCC1NC(=O)C(NC(=O)c2ncccc2[O-])[C@@H](C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)C[NH+]2C(=O)C(Cc2ccc(N(C)C)cc2)[NH+](C)C(=O)C2CCC[NH+]2C1=O,0.67,16.0,0.34,0.7,0.87,1022.22,19.0,4.0,231.2,10.0,3.0,0.59,1024.49498970027
CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1,1.7,10.0,0.74,2.8,3.5,336.43,6.0,3.0,87.7,10.0,1.6,-0.23,337.21218382808996
CCCC(=O)OCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,0.58,142.0,0.0038,0.07,0.3,456.32,7.0,1.0,90.9,10.0,4.4,4.4,456.09751926808997
CCCC(=O)[NH+]1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,0.72,4.8,0.06,2.5,2.0,373.45,8.0,1.0,93.8,5.0,2.7,2.6,374.21866617609
CCCC(C)(COC(N)=O)COC(N)=O,0.7,0.6,1.0,19.0,14.0,218.25,6.0,2.0,104.6,8.0,0.91,0.91,218.126657056
CCCC(C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O,0.91,0.47,0.39,32.0,22.0,226.27,5.0,2.0,75.3,4.0,2.0,1.9,224.11718953182
CCCC(C)C1(CC)C(=O)[N-]C(=S)[N-]C1=O,1.2,8.2,0.14,2.4,2.0,242.34,4.0,2.0,58.2,4.0,2.8,2.5,240.09434591182
CCCC(CCC)C(=O)[O-],0.14,0.16,0.08,15.0,12.0,144.21,2.0,1.0,37.3,5.0,2.6,0.25,143.10775329991
CCCC([NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-],0.76,1.7,0.16,7.6,29.0,340.41,7.0,3.0,106.9,7.0,0.92,-3.2,340.1998219959999
CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,3.9,20.0,0.13,3.2,2.8,430.53,6.0,2.0,93.1,4.0,3.0,3.0,430.2355388079999
CCCC=c1ncc(=CC(Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1,0.17,1.9,0.017,1.5,2.1,424.51,6.0,2.0,92.4,10.0,4.4,-1.1,422.13112534382
CCCCC(=O)[NH+](Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)C(C(=O)[O-])C(C)C,0.22,0.49,0.04,7.5,9.5,435.52,8.0,2.0,112.1,10.0,5.0,-0.22,434.21976333591
CCCCC(C)(C)[C@@H](O)/C=C\[C@@H]1[C@H](C/C=C/CCCC(=O)[O-])[C@@H](Cl)C[C@@H]1O,0.16,13.2,,0.2,0.8,400.98,4.0,3.0,77.8,12.0,5.1,2.6,399.23076089190994
CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,0.94,2.3,0.1,6.8,14.0,428.53,7.0,1.0,87.1,7.0,4.6,1.1,428.2324595160001
CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21,5.06,21.38,,3.94,7.33,386.57,3.0,2.0,49.7,7.0,7.6,7.5,385.27481862391
CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,,20.95,0.21,,7.7,404.54,6.0,2.0,71.0,11.0,3.2,2.4,405.27478408408996
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,0.14,4.53,,0.51,0.36,507.66,9.0,3.0,134.7,19.0,5.0,5.0,507.33083616
CCCCCCCCCC=CCCC(=O)N=CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([NH2+]c2[n-]cnc3ncnc2-3)O[C@H]1[C@@H](O)CO,0.17,2.7,,1.1,1.3,589.68,14.0,8.0,214.8,17.0,1.3,1.2,589.3223967160001
CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+],30.7,57.6,,8.89,29.7,285.51,2.0,2.0,46.3,15.0,6.6,4.3,286.31044132009
CCCCCCCCOCCOC(=O)CN(CC(=O)[O-])c1ccccc1OCCOc1ccccc1N(CC(=O)[O-])CC(=O)OCCOCCCCCCCC,1.1,14.0,,1.3,3.5,788.96,14.0,2.0,170.6,37.0,8.9,4.4,786.4313725838201
CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1,17.3,1.53,0.002,189.0,144.0,307.47,3.0,3.0,66.5,12.0,3.7,2.6,308.25840574808996
CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,12.0,26.0,0.6,7.7,7.0,384.58,5.0,2.0,69.6,14.0,4.4,2.4,385.25194046408996
CCCCCC[NH+]1CCC(C(=O)[NH+](C)CC)(c2ccccc2)CC1,,24.0,,,3.6,330.51,3.0,0.0,23.5,8.0,4.1,2.5,332.28166661217995
CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1,4.4,6.4,,11.0,22.0,440.53,7.0,2.0,102.0,11.0,4.0,1.2,439.22384567191
CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OC)cc12,5.3,18.0,0.02,4.9,11.0,301.39,6.0,4.0,85.3,9.0,4.3,0.86,302.19753680809
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)C[NH+]5C(=O)C([C@@H](C)O)NC(=O)C([C@H](O)[C@@H](O)c5ccc([O-])cc5)NC(=O)C5C[C@@H](O)C[NH+]5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1,0.57,0.21,0.16,45.0,40.0,1140.24,24.0,14.0,377.4,14.0,1.6,1.6,1140.51357032809
CCCCC[C@@H](O)CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)[O-])c3C[C@@H]2C[C@@H]1O,0.23,10.7,0.09,0.36,0.82,390.51,5.0,3.0,87.0,13.0,4.6,1.4,389.23334773590994
CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)[O-])C(=O)C[C@H]1O,2.4,45.4,,0.9,1.9,354.48,5.0,3.0,94.8,13.0,3.5,0.93,353.23334773591
CCCCC[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],0.55,1.8,0.15,5.1,14.0,319.23,8.0,5.0,138.5,9.0,-0.58,-5.9,316.07314597972993
CCCCC[NH+](CCCOC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,0.21,2.35,0.024,2.395,3.2,461.38,7.0,2.0,95.9,14.0,4.2,1.0,460.15317741999996
CCCCCc1cc([O-])c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)[O-])=C[C@@H]21,1.28,1.2,,18.1,17.6,344.44,4.0,2.0,66.8,5.0,5.9,3.5,342.18420647181995
CCCCCc1cc([O-])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,8.9,3.2,0.05,46.0,33.0,314.46,2.0,1.0,29.5,4.0,7.0,7.0,313.21730374791
CCCCCc1cc([O-])c2c(c1)OC(C)(C)c1ccc(C)cc1-2,16.98,17.85,,15.86,25.51,310.43,2.0,1.0,29.5,4.0,6.7,6.7,309.18600361991
CCCCNC(=[NH2+])NC(N)=[NH2+],1.84,6.58,0.9,4.66,4.62,157.22,5.0,5.0,97.8,6.0,-0.61,-4.1,159.14729838417998
CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1,0.16,2.5,0.031,1.1,1.2,364.42,7.0,3.0,118.7,8.0,3.4,0.56,363.10201628791003
CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-],0.34,3.0,0.36,1.8,1.6,440.6,7.0,3.0,104.7,14.0,4.4,1.6,440.23449325199994
CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H]([NH2+]C)[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]3O[C@@H]2O1,0.7,1.7,0.65,6.9,11.0,374.43,9.0,5.0,129.5,5.0,-1.4,-3.8,376.2198542041799
CCCC[NH+]1CCCC1C(=O)Nc1c(C)cc(C)cc1C,1.73,19.19,,1.51,1.58,288.43,3.0,1.0,32.3,5.0,4.0,3.3,289.22743996809004
CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,0.665,6.5,0.043,2.12,1.945,288.43,3.0,1.0,32.3,5.0,4.0,3.4,289.22743996809004
CCCC[NH2+]C(=O)[N-]S(=O)(=O)c1ccc(C)cc1,0.12,0.21,0.05,9.5,7.0,270.35,5.0,2.0,75.3,5.0,2.3,0.17,270.103813436
CCCC[P@@](=O)([O-])CCC[NH3+],,1.56,,,2.1,179.2,3.0,2.0,63.3,6.0,0.68,-1.6,179.107515446
CCCC[S@](=N)(=O)CCC([NH3+])C(=O)[O-],0.26,2.28,,1.9,1.68,222.31,5.0,3.0,104.2,7.0,-0.19,-2.5,222.103813436
CCCCc1nc(C)c(CC(=S)[NH+](C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,0.6,9.6,,1.1,5.5,501.65,8.0,1.0,92.6,10.0,4.1,0.71,501.23107961200014
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,0.37,8.2,0.01,0.75,1.8,422.91,7.0,2.0,92.5,8.0,4.2,0.7,421.1549105839101
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCC[NH+](CCCC)CCCC)cc1,20.0,33.33,0.02,10.0,16.0,556.76,7.0,1.0,89.1,18.0,7.3,4.7,557.30436996009
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1,60.0,1.9,0.0002,620.0,820.0,645.31,4.0,0.0,43.0,11.0,7.5,6.2,646.03096624009
CCCNc1nc(NCCC)nc(N(C)OC)n1,2.17,11.9,,3.04,5.61,254.33,7.0,2.0,75.2,8.0,2.3,2.3,254.18550932399998
CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1,2.73,2.94,0.1,15.4,15.2,367.48,4.0,0.0,38.8,8.0,4.7,3.1,368.22202024009
CCC[C@@H]1CC(=O)[NH+](C(CC)C(N)=O)C1,0.56,0.75,0.825,12.47,8.98,212.29,4.0,1.0,63.4,5.0,0.82,0.82,213.15975433209
CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[NH+](C)C1,1.0,2.1,,7.5,5.6,406.54,8.0,5.0,122.5,7.0,0.001,-0.75,407.22103426009
CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)[NH+](C)C1,0.79,4.5,0.06,2.9,2.1,424.98,7.0,4.0,102.3,7.0,1.3,0.96,425.18714728809
CCC[C@H]([NH2+]c1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,3.41,22.2,,2.5,2.9,434.53,8.0,3.0,101.1,9.0,4.3,4.3,435.25030065209006
CCC[NH+](CCC)CCc1cccc2[nH]c(O)cc12,7.7,30.0,0.6,4.3,6.0,260.37,3.0,1.0,32.3,7.0,2.9,1.1,261.19613984009
CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,0.13,0.25,0.13,8.7,5.9,285.36,5.0,1.0,74.7,7.0,3.3,-0.017,285.10347908800003
CCC[NH+](CCc1cccs1)[C@H]1CCc2c([O-])cccc2C1,5.7,37.0,0.08,2.6,4.0,315.47,2.0,1.0,23.5,6.0,5.0,3.4,315.16568542000005
CCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,0.75,5.5,0.06,2.3,2.2,274.4,3.0,1.0,32.3,4.0,3.5,2.9,275.21178990409
CCC[NH2+]C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,0.19,0.045,0.03,70.0,46.0,276.74,5.0,2.0,75.3,4.0,2.1,-0.29,276.033540956
CCC[NH2+]C(C)C(=O)Nc1c(C)csc1C(=O)OC,7.7,126.7,0.46,1.04,0.98,284.37,5.0,2.0,67.4,7.0,1.9,1.2,285.12673995209
CCC[NH2+]C(C)C(=O)Nc1ccccc1C,3.7,29.0,0.72,2.2,1.8,220.31,3.0,2.0,41.1,5.0,2.0,1.2,221.16483971209
CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1,2.2,16.0,0.038,2.2,2.1,341.44,4.0,2.0,58.6,11.0,3.3,1.5,342.20637017609
CCC[NH2+][C@H]1CCc2nc(N)sc2C1,7.0,7.2,0.85,16.1,12.4,211.33,3.0,2.0,50.9,3.0,1.6,-0.51,212.12159499608998
CCC[S@+](O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1,1.8,11.3,,2.65,2.4,352.49,5.0,1.0,73.6,13.0,2.0,1.4,354.19661666018
CCCc1c(O)n2c(N(C)C)[nH+]c3ccc(C)cc3[n+]2c1O,0.12,0.14,0.004,14.0,17.0,300.36,6.0,0.0,56.2,3.0,1.3,0.098,302.17317878418
CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)ccc(C(C)=O)c1[O-],,17.44,,,0.04,476.54,8.0,2.0,135.0,13.0,2.7,0.13,474.13593595181993
CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12,0.43,10.2,0.11,0.7,0.9,371.34,8.0,2.0,127.1,5.0,2.8,-3.1,369.08594897982
CCCc1cc(=O)[n-]c(=S)[n-]1,0.34,3.1,0.18,1.8,1.3,170.23,3.0,2.0,41.1,2.0,1.2,1.2,168.03683103582
CCCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,,0.29,,,10.8,446.5,9.0,3.0,129.8,7.0,4.5,-0.93,444.1920857878201
CCCc1nc(C)c2c(=O)[n-]c(-c3cc(S(=O)(=O)[NH+]4CC[NH+](CC)CC4)ccc3OCC)nn12,3.0,13.0,0.05,3.8,4.5,488.6,10.0,1.0,109.1,8.0,1.2,0.56,489.2278509560901
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,5.3,8.4,0.004,11.0,20.0,514.62,6.0,1.0,72.9,7.0,7.7,4.7,513.22959974791
CCCc1nn(C)c2c(=O)[n-]c(-c3cc(S(=O)(=O)[NH+]4CC[NH+](C)CC4)ccc3OCC)nc12,1.36,9.0,0.04,2.5,2.2,474.58,10.0,1.0,113.4,7.0,1.6,1.1,475.21220089209004
CCCn1c(=O)[n-]c(=O)c2nc[n-]c21,0.63,4.0,0.55,2.6,1.8,194.19,6.0,2.0,78.1,2.0,-0.075,-1.4,192.06582265582
CCCn1c(=O)c2[n-]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O,4.3,5.0,,14.1,18.1,356.46,6.0,1.0,72.7,5.0,3.2,3.2,355.21394968391
CCCn1c(=O)c2[n-]c(C34CCC(CCC(=O)[O-])(CC3)CC4)nc2n(CCC)c1=O,0.76,1.08,0.1,11.7,16.0,416.51,8.0,2.0,110.0,8.0,3.2,0.73,414.22780259982005
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,1.3,16.0,0.4,1.4,1.1,305.33,6.0,0.0,74.3,4.0,1.8,1.8,305.12766010000007
CCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1,0.09,2.9,,0.51,0.48,729.22,11.0,4.0,136.0,10.0,7.7,7.7,728.251395964
CCNC(=O)C1C[C@@H](n2ccc3c([NH2+][C@H](CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O,0.84,12.0,0.03,1.18,1.33,478.01,8.0,4.0,112.3,8.0,2.6,2.6,478.16741488809004
CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C\[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,0.67,25.0,0.12,,0.45,415.57,5.0,4.0,89.8,12.0,3.3,3.3,415.272258664
CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1,0.67,37.6,0.08,0.25,0.25,360.41,8.0,1.0,85.8,6.0,2.3,2.3,360.17975524799994
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])C[C@H]2CCCC[C@H]21,0.25,12.5,0.17,0.34,0.26,430.54,7.0,2.0,95.9,10.0,3.2,-0.16,431.25404864009
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1CC2(CC1C(=O)[O-])SCCS2,0.43,11.9,,0.61,8.6,466.61,7.0,2.0,95.9,10.0,2.7,-0.81,467.16689051209
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1Cc2cc(OC)c(OC)cc2CC1C(=O)[O-],,6.3,0.12,,1.3,498.57,9.0,2.0,114.4,12.0,3.0,-0.37,499.24387788008994
CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1,2.3,4.9,0.42,6.4,7.9,247.33,3.0,0.0,29.5,4.0,3.0,1.8,248.16450536409
CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(O)c2ccccc2)CC1,5.7,22.0,,4.32,3.22,367.48,4.0,1.0,49.8,8.0,4.1,3.6,368.22202024009
CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,4.4,11.0,0.0036,6.7,10.0,384.25,5.0,1.0,64.6,6.0,4.2,4.2,384.07638990009
CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,6.1,25.0,0.02,4.1,8.2,360.36,8.0,1.0,110.4,7.0,3.0,3.0,361.13941281209003
CCOC(=O)C1=C(COCC[NH3+])[NH2+]C(C)=C(C(=O)OC)C1c1ccccc1Cl,17.0,7.0,0.005,40.0,34.0,408.88,7.0,2.0,99.9,10.0,2.0,0.44,410.15975248418
CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@@H]32,2.08,6.1,0.02,5.68,4.83,350.45,4.0,0.0,34.5,4.0,4.2,4.1,351.20670452409
CCOC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C,1.6,13.0,0.64,2.0,1.5,317.38,5.0,0.0,55.8,6.0,3.3,2.4,318.16998466809
CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](CC3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1,3.74,0.34,0.01,183.0,149.0,492.58,6.0,1.0,77.5,6.0,5.1,5.1,492.242435756
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,2.5,8.3,0.2,5.0,9.0,303.33,5.0,3.0,76.4,6.0,3.1,3.1,303.138305036
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,1.1,1.6,0.15,11.0,8.5,304.32,6.0,3.0,89.3,6.0,3.1,2.7,304.1335540040001
CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1[NH+](C)C,4.0,16.0,0.21,4.2,5.0,273.37,3.0,0.0,29.5,5.0,4.1,3.4,274.18015542809
CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1[NH2+]C,2.5,9.9,,4.2,4.4,259.34,3.0,1.0,38.3,5.0,3.0,1.9,260.16450536409
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,3.55,37.2,,1.56,6.22,351.46,3.0,0.0,39.2,5.0,5.3,5.3,351.129299912
CCOC(=O)c1cncn1[C@H](C)c1ccccc1,2.7,13.0,0.23,2.9,3.5,244.29,4.0,0.0,44.1,5.0,2.8,2.8,244.121177752
CCOC(=O)c1ncn2c1C[NH+](C)C(=O)c1cc(F)ccc1-2,0.8,16.0,0.58,1.0,0.78,303.29,6.0,0.0,64.4,3.0,1.0,1.0,304.10919598009
CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-],0.13,0.039,0.0011,56.0,45.0,408.47,7.0,1.0,99.1,11.0,2.7,-0.53,407.1169976559099
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)C(C)=CC(C)[C@@H](O)C(OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)[NH+]3CCCCC3C(=O)O2)C[C@H]1OC,44.5,12.2,,60.9,93.9,986.28,15.0,2.0,193.7,11.0,6.7,6.7,986.6199329160902
CCOCCn1c(C2CC[NH+](CCc3ccc(C(C)(C)C(=O)[O-])cc3)CC2)nc2ccccc21,0.61,2.87,0.13,3.56,5.16,463.61,6.0,1.0,67.6,10.0,4.2,1.3,463.283492044
CCON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)([O-])[O-])n1,0.53,83.6,0.8,0.11,0.09,684.68,16.0,4.0,223.2,11.0,-4.6,-7.1,683.00300380991
CCOP(=O)(OCC)C(C)NC(=O)[NH+](CCCl)N=O,0.62,18.5,,0.55,0.38,315.69,8.0,1.0,97.3,9.0,1.5,1.5,316.08236147008995
CCOP(=O)(OCC)[C@@H](NC(=O)[C@]1(O)[C@@H](O)[C@@]2(CC)C=CC[NH+]3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5[NH+](C)[C@@H]14)[C@@H]32)C(C)C,4.67,3.5,0.1,22.24,34.3,1044.2,19.0,7.0,261.0,14.0,4.3,3.9,948.52350949027
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-],0.315,4.92,0.015,1.875,1.685,452.59,6.0,2.0,78.9,10.0,5.8,2.4,451.26023117991
CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1,2.5,3.5,0.12,,9.4,353.42,7.0,2.0,101.2,7.0,3.0,2.9,353.18517497600004
CCOc1cc([C@@H](CS(C)(=O)=O)[NH+]2C(=O)c3cccc(CC(C)=O)c3C2=O)ccc1OC,,2.38,0.32,,6.03,459.51,8.0,0.0,107.1,9.0,1.2,1.2,460.1424495920899
CCOc1ccc(CC2=[NH+]CCc3cc(OCC)c(OCC)cc32)cc1OCC,1.9,3.5,0.12,9.0,9.3,397.51,5.0,1.0,48.9,9.0,4.6,4.6,398.23258492408996
CCOc1ccc(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,1.7,3.0,0.09,9.5,12.2,408.87,6.0,4.0,99.4,6.0,2.3,2.3,408.1339662
CCOc1ccc(NC(C)=O)cc1,1.4,21.0,0.47,1.1,0.92,179.22,3.0,1.0,38.3,3.0,1.7,1.7,179.094628656
CCOc1ccc2c(c1)[C@]1(CC[C@H](OCC[NH+]3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC,7.0,12.3,0.1,9.4,10.4,643.79,11.0,1.0,123.7,10.0,3.5,3.2,644.30001285209
CCOc1ccc2ccccc2c1C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.22,3.3,0.13,1.1,0.7,414.47,7.0,2.0,95.9,5.0,3.5,0.18,414.1249428039999
CCOc1ccccc1OCC1C[NH2+]CCO1,0.73,2.1,,5.8,4.1,237.29,4.0,1.0,39.7,5.0,1.3,0.23,238.14376992009
CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,0.21,0.62,0.01,5.6,6.8,408.51,7.0,2.0,99.9,11.0,2.5,1.6,409.17916944809
CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1C[NH2+]CCO1,0.65,0.82,0.019,13.0,10.0,313.39,4.0,1.0,39.7,6.0,2.7,1.5,314.17507004808994
CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,0.13,0.37,0.002,5.9,9.7,440.45,9.0,2.0,118.8,7.0,4.9,-0.31,438.1451355958201
CCOc1ncc(S(=O)(=O)[NH+]2CC[NH+](CC)CC2)cc1-c1nc(=O)c2nn(CCOC)c(CC)c2[n-]1,2.4,14.3,,2.8,4.0,519.62,12.0,1.0,135.5,10.0,0.96,0.26,520.2336646080901
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.59,0.6,0.8,16.0,13.0,247.27,7.0,0.0,97.8,5.0,-0.48,-0.48,247.062676896
CC[C@@H](C)[NH+](C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,1.7,5.9,,5.4,3.7,352.86,3.0,0.0,33.2,4.0,5.4,5.4,353.14151742409
CC[C@@H](CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1,0.96,7.18,,2.25,1.85,339.43,5.0,3.0,68.4,4.0,1.7,1.6,340.20195349209
CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO,1.7,10.0,0.18,2.7,3.1,204.31,4.0,4.0,64.5,9.0,-0.38,-2.5,206.19833091217998
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,3.8,4.3,0.013,14.5,10.6,700.78,12.0,1.0,115.7,12.0,4.6,4.6,700.329708264
CC[C@@H](c1cccc([O-])c1)[C@@H](C)C[NH+](C)C,4.64,21.33,,3.62,2.39,221.34,2.0,1.0,23.5,5.0,3.6,1.8,221.177964356
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H]([NH3+])CC3,0.44,0.96,,7.6,6.7,435.45,7.0,2.0,107.4,1.0,2.0,1.7,436.16671085609005
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[NH+]1CC[NH+](C)CC1)OCCO3,4.77,25.07,,3.5,3.54,518.56,10.0,1.0,106.4,3.0,1.0,-0.084,520.23108758418
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc([O-])cc1c2[Si](C)(C)C(C)(C)C,0.47,6.0,,1.3,1.4,478.61,7.0,2.0,100.0,2.0,4.9,4.8,477.18512213791
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,3.26,4.2,,13.33,13.2,448.59,6.0,1.0,81.4,4.0,4.5,4.5,448.181833906
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c([O-])ccc3nc2-1,1.8,13.0,0.65,2.3,2.3,421.45,8.0,2.0,103.2,3.0,1.3,-1.5,421.163770836
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,2.2,6.5,0.003,5.6,7.0,363.37,7.0,2.0,105.8,1.0,1.1,1.1,363.12190602400005
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1,0.22,2.23,,1.63,1.67,364.35,7.0,2.0,101.6,1.0,1.4,1.4,363.09864515991
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,1.42,8.42,0.125682021,3.87,3.1,398.36,6.0,1.0,79.7,2.0,-0.7,-0.7,398.107813432
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+]3CCOCC3)[C@H](O)[C@H](C)O2)c2c([O-])c3c(c([O-])c2[C@H]1O)C(=O)c1cccc([O-])c1C3=O,20.9,42.8,0.09,8.0,10.7,585.6,12.0,6.0,186.4,4.0,1.4,1.2,583.20645803582
CC[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,6.8,12.0,0.47,9.4,6.7,342.43,5.0,2.0,65.8,4.0,2.2,1.4,343.20161914409
CC[C@H](C)[C@@H]([C@@H](CC(=O)[NH+]1CCC[C@H]1[C@H](OC)C(C)C(=O)NCCc1ccccc1)OC)[NH+](C)C(=O)C(NC(=O)C(C(C)C)[NH+](C)C)C(C)C,0.42,1.6,,4.6,5.67,701.98,11.0,2.0,120.5,20.0,3.9,3.8,704.53096422027
CC[C@H](C)[C@H]1NC(=O)C(NC(=O)C(CC(C)C)[NH+](C)C(=O)C2CCC[NH+]2C(=O)C(C)=O)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)[NH+](C)C(=O)C2CCC[NH+]2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)C[C@@H]1O,6.95,8.05,,14.48,16.65,1110.34,22.0,4.0,284.7,15.0,3.3,3.3,1113.6551208923602
CC[C@H](C)[C@H]1NC(=O)C(NC(=O)C(CC(C)C)[NH+](C)C(=O)C2CCC[NH+]2C(=O)C(C)O)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)[NH+](C)C(=O)C2CCC[NH+]2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)C[C@@H]1O,1.42,12.22,,1.94,4.8,1112.35,22.0,5.0,287.9,15.0,3.5,3.5,1115.6707709563602
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,0.3,0.02,,250.0,372.4,414.71,1.0,1.0,20.2,6.0,9.0,9.0,414.38616622
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)[NH+]2CC[NH+](C3CCCCCC3)CC2)C=C[C@@H]1C,10.1,47.9,,3.5,9.2,718.96,11.0,4.0,152.5,11.0,5.0,4.0,720.49138459618
CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,8.3,5.4,0.2,26.0,18.0,353.5,3.0,0.0,29.5,9.0,4.5,3.2,354.24275568408996
CC[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O,0.2,0.02,0.57,182.0,126.0,280.32,3.0,1.0,50.7,3.0,4.0,1.2,279.10266791991
CC[C@H]1C2C[C@H]3[C@@H]4[NH+](C)c5ccccc5C45C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O,4.0,9.8,0.24,6.8,7.3,326.43,4.0,2.0,46.9,1.0,1.8,1.5,328.21398097618
CC[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,2.8,4.2,0.22,11.0,5.7,326.43,4.0,1.0,45.6,4.0,3.2,1.7,327.20670452409
CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@H]2[NH+](CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,3.0,14.0,0.41,3.6,12.0,812.0,15.0,1.0,171.8,11.0,3.7,2.4,813.4876961841801
CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)CC(C)C(=O)C(C)[C@@H](O)[C@]1(C)O,0.95,5.6,0.1,2.8,2.0,733.93,14.0,5.0,193.9,7.0,1.8,0.47,734.46851765609
CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,33.0,10.0,0.88,57.0,69.0,748.98,14.0,5.0,180.1,7.0,2.2,-0.18,750.52307864818
CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@@H](O)[C@]1(C)O,1.5,7.3,0.23,3.4,2.8,747.95,14.0,4.0,182.9,8.0,2.3,1.0,748.48416772009
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@H](CC=O)CC(C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C,2.83,13.3,,3.54,3.34,581.74,10.0,2.0,135.1,6.0,2.5,1.2,582.3636586640899
CC[C@]1(C)NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccccc2)NC(=O)CCCSCC(C(=O)[NH+]2C[C@H](O)CC2C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,0.31,0.87,,5.63,4.28,1028.21,24.0,13.0,392.3,18.0,-2.9,-6.0,1029.45134480418
CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,28.0,3.1,0.14,150.0,67.0,810.97,13.0,3.0,154.1,10.0,3.9,3.6,813.44220879227
CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,2.4,2.0,0.4,20.0,23.0,824.96,14.0,3.0,171.2,10.0,2.9,2.7,827.42147334827
CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,5.0,2.2,,38.0,35.0,753.93,12.0,5.0,164.8,7.0,2.3,1.5,756.43197845627
CC[N+](C)(C)c1cccc([O-])c1,1.1,9.6,,1.9,1.8,166.24,2.0,1.0,20.2,2.0,-3.1,-3.2,165.1153641
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.27,1.51,,2.98,2.52,510.82,6.0,0.0,27.7,21.0,-7.7,-7.7,510.46182204027
CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)[C@@H]1C,1.87,12.5,,2.5,2.13,306.46,1.0,0.0,0.0,4.0,2.3,2.3,306.22162631609
CC[NH+](C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1,1.3,12.0,0.6,1.9,1.4,250.34,4.0,0.0,32.8,5.0,2.8,1.9,252.18268084817998
CC[NH+](CC)C(=O)/C(C#N)=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,0.27,12.0,0.02,0.38,2.4,305.29,8.0,2.0,130.4,6.0,1.6,-0.08,304.09389412790995
CC[NH+](CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1,1.73,13.3,,2.17,1.8,338.45,5.0,2.0,51.4,3.0,2.9,2.8,340.22521435618
CC[NH+](CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+],4.51,8.17,0.87,8.17,6.48,246.35,3.0,1.0,46.3,5.0,0.9,-1.8,248.18776622817998
CC[NH+](CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.85,5.1,0.0034,2.7,7.2,357.49,4.0,1.0,49.8,10.0,4.3,3.9,358.23767030409
CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,1.8,16.0,0.33,1.9,1.6,234.34,3.0,1.0,32.3,5.0,2.7,2.0,235.18048977608998
CC[NH+](CC)CCCC(C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,45.0,5.1,0.13,150.0,120.0,399.96,4.0,1.0,37.4,9.0,6.3,2.8,401.22229316418
CC[NH+](CC)CCCC(C)[NH2+]c1ccnc2cc(Cl)ccc12,140.0,4.1,0.43,740.0,570.0,319.87,3.0,1.0,28.2,8.0,5.3,2.0,321.19607841617994
CC[NH+](CC)CCNC(=O)c1cc(Br)c(N)cc1OC,3.1,13.0,0.6,4.0,2.9,344.25,5.0,2.0,67.6,7.0,2.0,0.44,344.09681549609
CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,3.2,5.7,0.6,9.4,7.2,299.8,5.0,2.0,67.6,7.0,1.9,0.37,300.14733107609
CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O,1.5,9.32,0.46,2.68,2.7,355.86,6.0,2.0,84.7,9.0,1.7,0.15,356.17354582408996
CC[NH+](CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,1.1,4.7,,3.8,3.2,328.43,6.0,1.0,75.7,8.0,0.7,-0.86,329.15295470009
CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,2.2,10.0,0.84,3.7,3.1,235.33,4.0,2.0,58.4,6.0,1.2,-0.39,236.17573874408998
CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1,1.9,4.0,0.9,7.9,6.4,277.36,5.0,2.0,61.4,7.0,1.3,-0.26,278.18630342809
CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0.82,3.7,0.96,3.7,3.8,313.42,6.0,2.0,78.5,8.0,1.1,-1.6,314.15328904808996
CC[NH+](CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,1.01,3.1,,5.4,6.19,413.53,6.0,2.0,70.7,9.0,3.7,2.4,414.18458917608996
CC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0.98,10.8,0.2,1.5,1.35,383.52,4.0,0.0,38.8,11.0,4.9,3.6,384.25332036808993
CC[NH+](CC)CCS(=O)(=O)[C@@H]1CC[NH+]2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/C=C/[C@@H](C)[C@H](C(C)C)OC(=O)C12,0.39,16.0,0.82,0.41,0.74,690.85,13.0,2.0,176.7,7.0,0.6,0.6,692.34440308418
CC[NH+](CC)CC[NH+](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,11.9,4.11,,48.1,40.9,666.77,6.0,0.0,58.4,13.0,6.5,5.1,668.27971324018
CC[NH+](CC)CC[NH+]1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O,8.9,3.13,,45.4,48.9,669.55,11.0,4.0,140.5,8.0,3.0,2.5,670.19500769218
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],17.4,217.0,,1.34,2.1,355.86,4.0,2.0,48.4,6.0,5.4,2.0,355.145140004
CC[NH+](CCO)CCCC(C)[NH2+]c1ccnc2cc(Cl)ccc12,700.0,11.0,0.57,1300.0,850.0,335.87,4.0,2.0,48.4,9.0,4.1,1.5,337.19099303618
CC[NH+]1CC(CC[NH+]2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,1.2,5.3,,3.7,4.1,378.51,4.0,0.0,32.8,6.0,3.2,3.1,380.2452811041799
CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.94,1.9,1.0,8.01,6.5,341.43,7.0,2.0,101.7,6.0,0.7,-0.75,342.14820366808993
CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0.65,1.7,0.16,6.4,5.5,371.27,5.0,1.0,50.8,6.0,2.5,0.86,371.09648114808994
CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,1.1,1.2,0.06,15.3,14.0,347.24,5.0,2.0,61.8,5.0,2.9,2.1,346.08509785999996
CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,0.17,1.3,0.07,2.2,1.8,645.67,17.0,4.0,220.3,9.0,-1.2,-4.3,646.1496772760901
CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O,0.27,4.0,0.5,1.1,0.96,517.55,12.0,3.0,156.4,6.0,0.84,-2.5,519.1776721081799
CC[NH+]1CC[NH+](C(=O)NC(C(=O)N[C@]2(OC)C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]32)[C@H](C)O)C(=O)C1=O,0.19,1.1,,2.9,1.9,627.65,18.0,4.0,229.5,10.0,-2.4,-5.4,629.1675184121801
CC[NH+]1C[C@H]2C[NH+](C)C[C@@H](C1)C2OC(=O)c1ccc(Cl)cc1,9.0,17.0,,8.8,8.6,322.83,4.0,0.0,32.8,4.0,3.3,1.8,324.15935856018
CC[NH2+]CC(O)c1cccc([O-])c1,2.1,14.0,0.77,2.5,2.2,181.23,3.0,3.0,52.5,4.0,0.57,-0.9,181.11027872
CC[NH2+][C@@H](C)Cc1cccc(C(F)(F)F)c1,11.0,11.0,0.66,18.0,14.0,231.26,1.0,1.0,12.0,4.0,3.5,1.7,232.13076062409
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O,0.073,0.55,1.0,2.2,3.2,475.58,12.0,8.0,199.7,8.0,-3.8,-7.5,480.33698091244986
CCc1[n-]c(=O)[n-]c1C(=O)c1ccncc1,0.65,9.03,,1.2,1.32,217.22,5.0,2.0,78.6,3.0,0.041,0.041,215.07057368782
CCc1c([O-])cc([O-])c(C(=O)c2ccc(OCC[NH+]3CCOCC3)c(OC)c2)c1CC(=O)[NH+](CCOC)CCOC,1.32,6.87,,3.21,5.94,574.66,11.0,2.0,127.2,16.0,1.9,1.6,574.289030924
CCc1c2c(nc3ccc(OC(=O)CCC(=O)Oc4c(C)c(C)c5c(c4C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O5)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.15,0.81,,3.34,3.77,905.17,11.0,1.0,143.2,21.0,9.0,9.0,904.5237818840001
CCc1c2c(nc3ccc(OC(=O)[NH+]4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,3.5,7.0,0.51,8.3,9.0,586.68,10.0,1.0,112.5,5.0,4.3,2.4,588.2936878401799
CCc1cc2c(cc1CC)CC([NH2+]C[C@H](O)c1ccc([O-])c3[n-]c(=O)ccc13)C2,19.4,4.48,0.05,72.4,92.5,392.49,5.0,4.0,85.3,6.0,2.6,0.27,391.20271630391
CCc1cc2c(cc1N1CCC([NH+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,6.35,7.69,0.003,13.77,11.7,482.62,6.0,1.0,72.4,4.0,5.2,4.9,483.27545278009006
CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0.63,2.07,0.46,5.1,4.7,386.44,6.0,4.0,99.4,4.0,1.6,1.6,386.1729385519999
CCc1cccc2cc(C(O)C[NH2+]C(C)(C)C)oc12,1.7,8.9,0.19,3.2,2.3,261.36,3.0,2.0,45.7,4.0,3.3,1.7,262.18015542809
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc([NH+]3CCCC[C@H]3CCO)nc12,0.32,4.65,,1.1,2.1,396.49,8.0,2.0,88.7,7.0,0.88,0.88,397.23465058809
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.43,0.052,0.095,140.0,140.0,248.71,4.0,2.0,77.8,2.0,2.9,2.7,248.08287409599998
CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O,3.1,7.7,,4.7,7.1,361.46,7.0,2.0,102.9,8.0,2.3,1.8,361.15724597599996
CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,0.51,7.5,0.01,1.1,1.2,470.01,7.0,0.0,51.6,10.0,4.4,4.3,470.23172939609
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,1.5,2.0,0.75,13.0,11.0,333.36,6.0,1.0,64.1,3.0,2.3,0.041,333.14886972
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,1.88,6.96,0.13,4.5,4.45,319.33,6.0,2.0,74.6,3.0,1.7,-0.72,319.133219656
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21,2.0,5.4,0.8,6.2,5.1,320.32,7.0,2.0,85.8,3.0,1.4,-1.1,320.12846862400005
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@@H](C)C3)c(F)c21,2.04,3.98,,7.89,8.1,351.35,6.0,2.0,74.6,3.0,2.4,-0.34,351.139447908
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,0.88,2.84,0.7,5.15,3.69,303.32,8.0,2.0,100.3,3.0,0.63,-1.9,303.133139404
CCn1cnc(C(=O)NC)c1C(=O)NC,0.73,12.1,0.92,1.0,0.83,210.23,6.0,2.0,76.0,3.0,-0.55,-0.55,210.111675688
CN(C(=O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0.23,1.4,1.0,2.7,2.3,777.09,11.0,7.0,179.7,15.0,-2.1,-2.1,776.8541086639999
CN(C(=O)c1c([O-])c2ccccc2n(C)c1=O)c1ccccc1,0.21,0.082,,43.0,31.0,308.33,5.0,1.0,60.9,2.0,2.4,-0.95,307.10881591991
CN(C)C(=[NH2+])NC(N)=[NH2+],0.64,7.4,1.0,1.4,1.7,129.16,5.0,4.0,89.0,3.0,-2.0,-5.5,131.11599825617998
CN(C)c1cc(C[NH2+]CC(C)(C)C)c([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,2.7,2.34,,19.24,15.0,556.65,11.0,6.0,176.7,6.0,1.4,-2.1,555.2824231679099
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,12.0,3.8,0.2,53.0,48.0,585.65,13.0,7.0,205.8,6.0,-0.11,-2.9,584.27258675591
CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,1.6,1.2,0.005,22.0,17.0,457.48,10.0,5.0,164.6,3.0,0.36,-1.9,455.1703472998199
CN(CCOc1ccc(Cc2sc(=O)[n-]c2O)cc1)c1ccccn1,0.2,0.65,0.002,5.1,3.9,357.43,6.0,1.0,71.5,7.0,3.2,0.25,356.10743601591
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,0.43,2.1,0.37,3.4,3.9,454.44,13.0,5.0,210.5,9.0,-0.25,-6.4,452.1567628998199
CN/C(NC#N)=[NH+]\CCSCc1nc[n-]c1C,1.2,8.1,0.78,2.5,2.2,252.34,6.0,3.0,88.9,8.0,-0.23,-0.29,252.11571551199998
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,1.6,4.0,0.12,6.7,4.9,335.18,4.0,1.0,52.9,1.0,2.8,2.8,334.027582984
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,1.0,0.38,0.023,44.0,42.0,284.74,3.0,0.0,32.7,1.0,2.8,2.8,284.07164071600005
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,1.9,1.4,0.17,23.0,25.0,313.28,6.0,0.0,78.5,2.0,2.1,2.1,313.086269464
CN1C(=O)[N-]C(=O)C(C)(C2=CCCCC2)C1=O,1.1,3.4,0.53,5.4,4.9,236.27,5.0,1.0,66.5,1.0,1.8,1.8,235.10881591991
CN1c2ccccc2[C@@H]([NH2+]CCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O,0.3,2.8,0.05,1.9,1.4,436.95,6.0,2.0,86.7,8.0,4.4,1.6,436.12235595999994
CNC(=O)C(c1ccccc1)[NH+]1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,9.75,10.2,,15.9,34.3,512.56,5.0,1.0,50.8,8.0,5.5,5.5,513.23595396409
CNC(=O)CC([NH3+])C(=O)NC(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12)c1ccc([O-])cc1,0.27,2.82,,1.61,1.45,493.53,12.0,6.0,191.2,8.0,-1.7,-3.8,493.1631192039999
CNC(=O)N([NH+](CCCl)S(C)(=O)=O)S(C)(=O)=O,0.88,23.1,,0.63,0.49,307.78,8.0,1.0,103.9,5.0,-1.4,-1.4,308.01361668008997
CNC(=O)Nc1c(OCC[NH+]2CCCC2)c(OC)c2occc2c1OC,0.8,3.2,,4.2,5.0,363.41,8.0,2.0,85.5,7.0,1.4,0.3,364.18669735208994
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@@H]1[NH+]2C,3.9,72.0,0.64,0.9,1.0,275.35,5.0,1.0,44.8,2.0,1.6,0.79,277.17792981618
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.17,2.4,0.98,1.2,1.3,613.91,6.0,3.0,95.5,3.0,1.4,-2.0,612.7623743159099
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12,0.3,2.6,0.0011,1.9,2.4,464.54,8.0,3.0,109.4,6.0,3.5,0.63,464.15182624799996
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[n-]c2c1,,5.0,0.004,,4.3,386.47,5.0,2.0,70.7,5.0,4.0,4.0,385.11285574391013
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,0.94,7.3,0.7,2.1,2.0,390.35,13.0,5.0,186.5,4.0,-2.5,-2.5,390.1400156759999
CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,0.25,0.37,0.056,11.0,8.3,299.75,4.0,1.0,53.1,2.0,1.4,1.4,301.09709265218
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1,2.4,6.6,0.7,6.1,6.6,335.46,5.0,2.0,65.2,5.0,2.5,0.43,336.17402449209
CNS(=O)(=O)Cc1ccc2[nH]cc(CCC[NH+]3CCN(c4ncncc4OC)CC3)c2c1,0.87,6.44,,2.25,5.26,458.58,9.0,2.0,103.4,9.0,2.1,1.4,459.21728627209006
CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1,1.7,19.0,0.83,1.5,1.7,295.4,5.0,2.0,65.2,6.0,1.5,0.3,296.14272436409
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1C[NH3+],3.52,7.2,0.3,8.1,8.3,389.38,9.0,2.0,123.0,5.0,1.7,-0.26,389.14993234
COC(=O)C(c1ccccc1)C1CCCC[NH2+]1,2.2,9.42,0.85,4.5,4.8,233.31,3.0,1.0,38.3,4.0,2.1,0.84,234.14885530009
COC(=O)C(c1ccccc1)[C@H]1CCCC[NH2+]1,2.65,6.67,0.87,6.62,8.0,233.31,3.0,1.0,38.3,4.0,2.1,0.84,234.14885530009
COC(=O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1,2.01,23.65,0.02,1.42,5.06,321.82,3.0,0.0,29.5,4.0,3.3,3.3,322.06630388409
COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1,,50.08,,,0.24,314.34,6.0,0.0,70.4,7.0,2.0,2.0,314.126657056
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,1.5,26.0,0.04,1.0,3.3,371.39,8.0,1.0,103.8,6.0,3.0,3.0,372.15539722409005
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.79,7.3,0.044,1.8,1.9,346.33,8.0,1.0,110.4,6.0,2.4,2.4,347.12376274809003
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],5.5,15.0,0.003,6.5,11.0,388.41,8.0,1.0,110.4,8.0,3.7,3.7,389.17071294009
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1,8.4,9.3,,15.0,22.0,609.71,9.0,1.0,113.7,12.0,6.8,5.9,611.2984388721801
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.0,11.0,0.01,1.5,4.1,479.52,9.0,1.0,113.7,11.0,3.9,3.7,481.22018855218
COC(=O)C1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12,0.48,14.6,0.2,0.5,1.5,354.44,5.0,2.0,65.6,2.0,2.4,2.1,355.20161914409
COC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C,2.0,32.0,0.12,1.0,0.76,303.35,5.0,0.0,55.8,5.0,2.8,1.9,304.15433460409
COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,0.44,15.02,,0.5,0.75,439.31,6.0,0.0,69.4,5.0,2.1,2.0,438.0691379480001
COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,1.2,290.0,0.59,0.07,0.15,295.37,5.0,2.0,67.8,10.0,2.0,0.18,296.18563473209
COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[NH+]2CCc2cc4c(cc2[C@H]13)OCO4,1.8,2.96,,10.2,9.8,545.62,10.0,2.0,124.0,10.0,0.95,0.17,546.26975828009
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,0.44,0.74,,10.03,9.1,422.42,10.0,2.0,138.1,5.0,2.3,2.3,422.1615000680001
COC(=O)NC(C(=O)[NH+]1CCCC1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)C4CCC[NH+]4C(=O)C(NC(=O)OC)C(C)C)cc3)[NH+]2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,2.32,1.68,0.001,23.07,28.49,894.11,15.0,4.0,178.7,15.0,7.8,7.8,896.5269414602701
COC(=O)NC(C(=O)[NH+]1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC[NH+]5C(=O)C(NC(=O)OC)C(C)C)[n-]4)cc3)cc2)[n-]1)C(C)C,0.67,1.0,0.01,11.19,13.5,738.88,14.0,4.0,174.6,13.0,5.3,5.2,738.3853313199999
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,1.2,15.0,0.086,1.3,1.1,295.29,6.0,2.0,84.1,4.0,3.0,-0.42,294.08841482391006
COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(OC(C)=O)=C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,6.9,8.6,,13.0,31.0,869.91,16.0,4.0,230.5,15.0,2.3,2.3,869.3258699319999
COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)C[NH+]4CC[NH+](C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,15.0,19.9,0.02,12.6,9.5,539.62,9.0,2.0,94.2,8.0,3.8,3.4,541.26780744018
COC(=O)c1cnc2n1CCc1ccccc1C2=C1CC[NH+](CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1,6.03,14.14,0.001,7.1,10.6,584.71,7.0,0.0,69.5,8.0,7.4,6.8,585.28601746409
COC(C(=O)[NH+]1Cc2[n-]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,2.5,6.1,,6.8,25.0,474.55,9.0,2.0,93.8,6.0,1.6,0.62,475.24521527209004
COC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])C3=CCC=CC3)[C@H]2SC1,0.17,4.78,0.1,0.59,0.74,365.4,8.0,3.0,122.0,5.0,-0.95,-3.5,366.11181816009
COC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C1=O)C2(C)C,48.0,11.0,0.24,72.7,74.5,835.93,15.0,3.0,202.4,14.0,4.0,4.0,835.3779055040001
COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)[NH+]2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O,3.0,7.7,,10.0,18.0,1030.29,17.0,4.0,242.0,11.0,5.6,5.6,1030.6097621560903
COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)[NH+]2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O,1.3,0.67,0.26,33.0,35.0,966.21,17.0,2.0,218.8,7.0,5.4,5.4,966.5797994200899
COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)[NH+]2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O,3.2,1.1,,48.5,46.3,990.21,15.0,2.0,201.5,8.0,6.4,6.4,990.5702194500901
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)[NH+](C)CC(O)CO)c1I,0.22,1.4,0.99,2.6,2.6,791.11,11.0,6.0,168.7,11.0,-2.2,-2.2,791.8770351800899
COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[n-]2)CCc2cc(F)ccc2[C@@H]1C(C)C,3.1,4.0,0.005,13.0,13.0,495.63,6.0,1.0,67.4,12.0,5.9,3.8,495.289720296
COCC(NC(C)=O)C(=O)NCc1ccccc1,0.58,0.57,0.85,17.2,12.3,250.29,5.0,2.0,67.4,6.0,-0.2,-0.2,250.131742436
COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1,23.5,31.95,0.2,12.26,12.5,318.33,4.0,1.0,56.8,9.0,3.1,1.2,319.16278902409
COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[n-]2)c1C,0.22,4.0,0.037,0.92,1.0,359.44,6.0,1.0,77.1,8.0,2.1,2.1,359.13036253200005
COCCC[NH+]1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,8.73,4.55,0.7,32.16,22.5,367.87,6.0,2.0,76.8,6.0,2.5,1.3,368.17354582408996
COCCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1.1,15.0,0.016,1.2,1.3,418.44,9.0,1.0,119.7,10.0,3.2,3.2,419.18127762409
COCC[NH+]1CC[NH+](Cc2ccc(-c3n[n-]c4c3C(=O)c3c(NC(=O)[N-]N5CCOCC5)cccc3-4)cc2)CC1,5.9,11.5,,8.5,9.9,545.63,11.0,3.0,115.1,8.0,0.95,0.41,545.2750526
COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,3.1,13.0,0.88,4.0,3.6,267.36,4.0,2.0,50.7,9.0,1.9,0.064,268.19072011209
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O,23.7,11.3,,34.5,24.8,363.39,7.0,0.0,78.0,5.0,-1.2,-1.2,363.14516688809
COCOCC(CCC1(C(=O)NC2CCC(C(=O)[O-])CC2)CCCC1)C(=O)[O-],0.25,2.3,0.872,1.81,16.0,399.48,8.0,3.0,122.2,13.0,1.6,-3.6,397.21114949182
COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0.2,1.27,1.0,2.64,2.04,835.16,12.0,7.0,188.9,13.0,-2.2,-2.2,834.895973476
COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)nc1=C(C)C,0.33,2.9,0.01,1.8,1.8,459.55,6.0,3.0,99.9,11.0,4.3,1.1,458.23482495590997
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,0.28,1.9,0.78,2.5,2.1,397.43,10.0,3.0,147.2,5.0,0.36,-2.6,397.0514605800001
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,0.19,2.7,0.6,1.2,1.2,455.47,12.0,3.0,173.5,8.0,-0.053,-3.1,455.05693988400003
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,0.15,2.2,,1.1,1.1,424.39,12.0,3.0,174.1,8.0,-0.19,-3.2,424.068884472
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1,0.2,4.1,0.12,0.82,1.14,513.59,12.0,3.0,173.0,8.0,0.51,-2.5,513.0017505800001
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,0.12,0.22,0.1,9.6,7.6,554.58,15.0,4.0,215.2,8.0,-3.2,-8.4,553.03878146391
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1,0.054,0.61,0.18,1.5,4.2,584.67,13.0,4.0,197.4,10.0,1.3,-4.9,583.02035452791
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,0.2,3.65,0.31,0.77,0.89,511.56,14.0,3.0,190.8,8.0,-0.15,-3.2,511.0514776440002
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,0.28,2.2,0.78,2.1,1.9,480.56,11.0,2.0,150.0,7.0,-3.6,-2.7,481.1322363200901
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1,0.27,1.7,,2.6,2.2,551.62,14.0,4.0,203.2,10.0,-5.6,-4.6,551.14894900409
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[NH+]3C=C[NH+]4[NH2+]C=CC=C34)CS[C@H]12)c1nsc(N)n1,0.24,2.1,0.74,2.0,1.7,516.53,14.0,3.0,180.7,9.0,-1.3,-4.8,520.1168860642701
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@H]12)c1csc(N)n1,0.22,1.76,,2.64,1.78,541.56,13.0,2.0,180.3,8.0,-1.6,-0.63,542.0910997800901
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,0.3,1.77,,2.78,2.9,522.56,14.0,4.0,205.1,9.0,-1.9,-4.2,523.11764887609
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,0.24,1.9,0.9,2.1,1.7,514.58,11.0,2.0,153.9,7.0,0.7,-1.6,515.11658625609
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,0.2,2.1,0.72,1.6,1.5,383.4,10.0,3.0,147.2,5.0,-0.22,-3.2,383.0358105160001
COP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)c(F)c12,0.97,1.83,,8.9,7.4,431.78,6.0,2.0,109.0,6.0,2.9,2.9,431.060183902
COP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12,0.56,1.71,,5.5,4.4,413.79,6.0,2.0,109.0,6.0,2.9,2.9,413.06960571400003
CO[C@@H]1C[C@@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@]2(C)[C@@H](O)[C@@H]([NH+](C)C)[C@@H]1O,9.14,11.61,,13.13,13.22,541.55,11.0,5.0,166.2,2.0,1.4,-1.2,540.1875197399099
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@@H]([NH+](C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,5.4,12.8,0.26,7.0,5.2,843.05,16.0,4.0,195.4,11.0,2.0,0.92,844.52855795218
CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc([O-])cc2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,0.17,0.72,0.39,3.9,2.9,520.47,15.0,4.0,206.3,9.0,-0.95,-4.2,518.0866943158201
CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccsc2)C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@@H]21,0.11,0.34,0.21,5.2,4.1,414.45,9.0,3.0,133.2,6.0,0.81,-5.7,413.04826646390995
CO[C@@]1(NC(=O)CSCC#N)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,0.13,1.5,0.15,1.5,1.5,471.53,12.0,2.0,163.3,10.0,-1.4,-4.3,471.04532964400016
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,0.17,3.6,0.73,0.79,0.81,427.45,10.0,3.0,148.3,8.0,-0.81,-3.8,427.050791884
CO[C@@]1(NC(O)=c2sc(=C(C(N)=O)C(=O)[O-])s2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,0.13,0.42,0.15,5.2,4.5,575.62,15.0,4.0,219.9,9.0,-1.8,-7.1,573.9948680519101
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.97,3.5,0.2,4.6,3.8,822.94,16.0,6.0,220.1,5.0,4.6,1.7,821.3978468439102
CO[C@H]1C[C@@H](O[C@@H]2C(C)C(=O)O[C@H](C)[C@H](C)[C@H](O)C(C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H]([NH+](C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O,0.77,9.1,0.4,1.41,1.05,687.86,13.0,3.0,166.0,9.0,2.0,0.7,688.4266528440901
CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1[NH+](C)C(=O)C[NH3+],0.23,1.37,,2.8,2.0,405.49,11.0,6.0,192.5,6.0,-4.6,-7.7,410.29511610044995
CO[C@]1(NC(=O)CSC(F)F)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3CCO)CO[C@@H]21,0.19,4.1,0.64,0.77,0.6,496.47,13.0,3.0,169.0,11.0,-0.98,-4.0,496.06464535599997
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5,4.9,19.0,0.04,4.9,3.2,467.64,5.0,2.0,62.2,4.0,4.4,3.1,467.303558792
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C,2.13,,0.005,,5.7,493.57,8.0,2.0,110.3,5.0,4.3,0.75,492.15986551190997
COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2,0.77,2.33,0.02,6.5,9.7,320.34,6.0,2.0,93.1,6.0,3.2,0.58,318.11143545581996
COc1c(C)cc2c(c1[O-])[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)[NH+]3[C@@H](O)[C@H](C2)[NH+]1C)OCO5,12.6,12.0,,17.5,22.2,709.71,11.0,3.0,130.0,7.0,4.7,3.0,710.26837628809
COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,1.13,0.78,0.34,24.21,19.64,419.42,7.0,2.0,97.8,5.0,2.8,0.44,419.165662656
COc1c(N2CC[NH2+]C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,1.7,2.8,0.8,11.0,10.0,375.39,7.0,2.0,82.1,4.0,2.1,-0.65,375.15943440399997
COc1c(N2C[C@@H](C)C[C@H]([NH3+])C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,1.9,3.8,0.84,8.4,13.5,371.43,7.0,2.0,96.1,4.0,2.5,0.077,371.18450628000005
COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,1.4,2.4,0.6,9.7,8.2,401.43,7.0,2.0,82.1,4.0,2.4,-0.36,401.17508446799997
COc1c(OCCC[NH+]2CCOCC2)ccc2c1[NH+]=C(NC(=O)c1cnc(N)nc1)N1CC[NH+]=C21,10.34,6.42,,26.8,25.2,480.52,12.0,2.0,139.8,8.0,0.69,-1.1,483.2451807322701
COc1c2occc2cc2ccc(=O)oc12,0.61,12.0,0.09,0.88,,216.19,4.0,0.0,53.2,1.0,2.1,2.1,216.042258736
COc1cc(C(=O)C(=O)[NH+]2CCCCC2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC,1.34,8.5,,2.62,1.1,603.71,10.0,0.0,117.1,16.0,5.4,5.4,604.3017271040901
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3[NH+](C)C)C3COC(=O)C23)OCO4)cc(OC)c1[O-],0.3,0.4,0.013,17.0,14.0,615.63,13.0,2.0,143.8,6.0,0.23,0.21,615.2315756239999
COc1cc(CC(=O)NCC(=O)[NH+](CCC(=O)[O-])Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Nc1ccccc1C,0.25,11.0,,0.38,1.6,592.64,12.0,4.0,155.5,14.0,2.7,-0.014,592.2533141119999
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0.22,2.7,0.53,1.4,1.7,1035.22,18.0,0.0,163.4,29.0,0.57,0.57,1034.5340372561802
COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)[NH+](C)C)[nH]c4ccc(Cl)cc34)oc2c1OC,5.06,7.49,,11.27,44.55,534.99,10.0,3.0,145.8,7.0,3.5,3.3,535.18550747609
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1.5,2.1,0.5,12.0,9.6,290.32,7.0,2.0,105.5,5.0,1.1,0.94,290.13789043599996
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3,5.7,24.0,0.08,3.95,3.8,341.34,6.0,1.0,67.6,3.0,1.8,1.0,341.117569592
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@H]1OC,1.2,1.5,0.02,12.9,11.7,465.95,7.0,2.0,86.0,9.0,3.5,3.0,466.1903387600899
COc1cc(N)cn[n+]1-c1ccccc1,4.0,5.1,,13.0,14.1,202.23,4.0,1.0,52.0,2.0,-0.75,-0.75,202.09748842409
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0.77,0.77,0.05,17.0,17.0,369.42,8.0,3.0,117.5,6.0,2.4,2.3,369.18008959599996
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1.6,4.3,0.029,6.2,4.7,393.46,6.0,2.0,80.3,5.0,4.0,0.85,393.11471246800005
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1,0.11,1.51,,1.2,0.95,451.49,9.0,2.0,120.4,11.0,3.2,0.36,450.12281130790996
COc1cc(OC)c(C(=O)CCC[NH+]2CCCC2)c(OC)c1,1.3,5.6,0.4,3.9,3.3,307.38,5.0,0.0,48.0,8.0,2.5,0.52,308.18563473208997
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1[O-],0.18,0.5,0.12,6.0,5.7,588.56,13.0,3.0,160.8,5.0,-0.43,-0.43,587.1770146319097
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1[O-],0.41,0.19,0.0044,37.0,16.0,656.65,13.0,3.0,160.8,6.0,0.15,0.15,655.1490856319099
COc1cc([NH2+]C(C)CCC[NH3+])c2ncccc2c1,4.0,5.8,,11.0,7.1,259.35,4.0,2.0,60.2,6.0,2.7,-0.07,261.18301519618
COc1cc([S+](C)O)ccc1-c1nc2cnccc2[n-]1,1.67,20.7,0.48,1.3,1.2,287.34,5.0,1.0,67.9,3.0,1.0,1.0,287.072847656
COc1cc([S+](C)O)ccc1-c1nc2ncccc2[n-]1,0.62,10.0,0.41,1.0,0.8,287.34,5.0,1.0,67.9,3.0,1.3,1.3,287.072847656
COc1cc2c(N)nc(N3CC[NH+](C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC,0.18,0.96,,3.1,3.1,435.47,11.0,2.0,132.5,6.0,1.7,1.6,436.21906010008996
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,6.1,2.1,0.61,49.0,58.0,399.44,7.0,1.0,83.1,5.0,1.1,1.1,399.16818752
COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)CC2,0.27,5.2,0.7,0.87,0.83,1029.26,16.0,0.0,144.9,30.0,2.3,2.3,1028.5598580801802
COc1cc2c(cc1OC)CC(=O)[NH+](CCC[NH+](C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.66,10.27,0.28,2.69,,468.59,7.0,0.0,60.5,10.0,3.0,1.8,470.27697515617996
COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2,6.3,14.0,,7.6,5.9,395.45,7.0,1.0,79.1,5.0,3.5,1.2,395.18450628000005
COc1cc2c(cc1OC)C[NH+](CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,6.4,2.8,,38.0,29.0,646.73,10.0,2.0,111.2,11.0,5.5,4.5,647.2864113880898
COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C([NH3+])C(C)C)[C@H](CC(C)C)C[NH+]1CC2,1.31,1.71,0.01,12.78,18.0,418.57,6.0,1.0,74.0,8.0,3.4,2.5,420.29771060018004
COc1cc2c(cc1[O-])CC[NH2+][C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)[NH+]1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3[O-])C[C@@H]([C@@H]1O)[NH+]2C)OCO4,25.0,12.0,0.06,35.0,44.0,761.84,14.0,4.0,168.7,4.0,1.8,1.2,762.26910664809
COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,0.45,3.4,0.58,2.2,2.0,609.73,8.0,2.0,80.6,2.0,4.7,3.9,608.288637
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,1.5,5.9,0.14,4.2,4.8,389.45,9.0,2.0,111.8,8.0,2.3,1.8,389.20630434400005
COc1cc2nc(N3CC[NH+](C(=O)C(C)OC)CC3)nc(N)c2cc1OC,0.44,0.53,,13.7,,375.42,9.0,1.0,103.0,6.0,1.1,0.99,376.19793073209
COc1cc2nc(N3CC[NH+](C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0.98,1.1,0.08,15.0,9.0,387.43,9.0,1.0,103.0,4.0,2.0,1.9,388.19793073209
COc1cc2nc(N3CC[NH+](C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,1.3,1.6,0.017,14.0,10.0,451.48,10.0,1.0,112.3,4.0,2.6,2.6,452.19284535209
COc1cc2nc(N3CC[NH+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0.73,4.7,0.06,2.6,2.0,383.4,9.0,1.0,107.2,4.0,1.5,1.5,384.16663060409
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,23.0,12.0,0.089,32.0,34.0,446.9,7.0,1.0,68.7,8.0,4.3,3.9,447.15937298009
COc1ccc(-c2nc3cc(C4=N[N-]C(=O)CC4C)ccc3[n-]2)cc1,2.0,14.0,0.024,2.2,1.8,334.37,6.0,2.0,79.4,3.0,3.1,3.1,332.12842291182005
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,0.3,0.8,0.13,,12.0,459.5,9.0,1.0,110.8,5.0,2.5,2.5,459.19065428
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CO,0.44,22.6,,0.32,0.26,402.44,8.0,3.0,112.3,9.0,1.0,0.91,403.18636300409
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-],0.11,5.86,0.23,0.3,0.47,396.33,8.0,2.0,103.7,8.0,2.9,-0.95,394.08285135781995
COc1ccc(C(=O)Nc2ccccc2CCC2CCCC[NH+]2C)cc1,2.2,13.0,0.26,2.8,2.6,352.47,4.0,1.0,41.6,6.0,4.7,3.0,353.22235458809007
COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,4.4,14.0,0.73,5.2,5.0,277.4,3.0,1.0,32.7,5.0,3.4,1.4,278.21145555609
COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1,0.23,0.5,0.006,8.5,7.9,343.42,5.0,1.0,79.6,6.0,3.6,0.89,342.17108182791
COc1ccc(CC(C)(C)[NH2+]C[C@H](O)c2cc([O-])cc3c2OCC(=O)N3)cc1,15.85,12.45,0.4,22.21,22.1,386.44,7.0,4.0,100.0,7.0,2.1,0.98,386.18417193199997
COc1ccc(CC(NC(=O)CC(C)(C)[NH3+])C(=O)NC(Cc2c[n-]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1,0.11,0.45,0.07,3.1,1.72,656.86,12.0,7.0,191.7,18.0,2.5,0.16,656.426133512
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC,0.1,5.7,0.52,0.29,0.31,929.15,14.0,0.0,126.4,26.0,1.7,1.7,928.50742858418
COc1ccc(CCO[C@@H]2CCCC[C@H]2[NH+]2CC[C@@H](O)C2)cc1OC,1.8,8.29,,3.0,3.13,349.46,5.0,1.0,51.2,7.0,2.9,1.6,350.23258492408996
COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,3.7,18.0,0.093,3.4,2.8,454.6,6.0,0.0,64.0,14.0,4.5,2.9,455.29043414808996
COc1ccc(CC[NH+](C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,1.75,14.3,0.07,2.04,1.8,484.63,7.0,0.0,73.2,15.0,4.3,2.8,485.30099883208993
COc1ccc(CC[NH+](C)CCC[NH+]2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,1.6,8.4,,3.2,2.8,456.57,7.0,0.0,60.5,11.0,3.0,1.6,458.2769751561799
COc1ccc(CC[NH+](C)CCC[NH+]2Cc3cc(OC)c(OC)cc3C2=O)cc1OC,2.4,15.71,0.12,2.62,2.04,428.52,7.0,0.0,60.5,11.0,3.0,2.3,430.2456750281799
COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC,0.67,5.5,0.015,2.0,1.9,345.43,5.0,2.0,59.9,10.0,2.9,1.9,346.20128479608996
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC,0.14,5.4,0.62,0.43,0.42,929.15,14.0,0.0,126.4,26.0,1.7,1.7,928.50742858418
COc1ccc(C[NH2+]C[C@@H](O)COc2ccc3[n-]c(=O)ccc3c2)cc1OC,1.6,8.9,,3.2,3.3,384.43,7.0,3.0,92.8,9.0,1.5,-0.85,384.16852186799997
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1.0,11.0,0.073,1.4,1.8,339.39,5.0,0.0,49.8,6.0,3.5,3.5,339.147058152
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)[NH2+]C2CCCCC2)cc1,0.08,0.82,0.021,1.6,2.2,494.0,8.0,3.0,113.6,8.0,4.1,2.0,493.14381967599996
COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,10.0,15.0,0.0038,11.0,37.0,359.7,3.0,1.0,38.3,2.0,4.1,2.5,359.03361911999997
COc1ccc(OC)c([C@H](O)CNC(=O)C[NH3+])c1,0.67,27.9,0.7,0.4,0.6,254.28,6.0,3.0,93.8,6.0,-1.3,-2.2,255.13393350809
COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,0.67,6.3,0.11,1.77,7.0,275.34,4.0,1.0,47.6,4.0,2.1,2.1,275.152143532
COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1,9.7,13.7,0.1,12.3,10.6,448.96,6.0,0.0,59.1,7.0,3.9,3.5,449.1296324120899
COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1,4.1,13.0,0.18,5.3,5.6,414.52,6.0,0.0,59.1,7.0,3.1,2.7,415.16860476408993
COc1ccc2[n-]c([S+](O)Cc3ncc(C)c(OC)c3C)nc2c1,0.24,8.4,0.05,0.48,0.58,345.42,6.0,1.0,77.1,5.0,2.2,2.2,345.11471246800005
COc1ccc2[n-]c([S@+](O)Cc3ncc(C)c(OC)c3C)nc2c1,0.2,3.85,0.03,0.9,0.83,345.42,6.0,1.0,77.1,5.0,2.2,2.2,345.11471246800005
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)[NH+]1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3[O-])C[C@@H]([C@@H]1O)[NH+]2C)OCO4,7.3,2.76,,44.03,50.68,784.87,14.0,4.0,164.3,4.0,2.4,1.8,786.2923675121801
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.1,16.5,0.39,1.1,1.1,232.28,4.0,2.0,54.1,4.0,1.4,1.4,232.121177752
COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,12.0,9.9,,21.0,30.0,328.47,3.0,0.0,15.7,5.0,4.9,3.3,329.16821084009007
COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)[NH+]1[C@@H]3CC[C@H]1C[NH+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)[N-]S(=O)(=O)[NH+](C)C)cc21,0.5,1.33,0.01,6.38,5.38,659.84,10.0,1.0,104.2,6.0,3.1,0.74,661.3286934441801
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,0.096,1.3,0.01,1.2,1.4,357.79,5.0,1.0,68.5,5.0,3.4,0.59,356.06950921991006
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C,2.3,16.88,,2.28,2.13,413.42,8.0,0.0,75.7,4.0,2.5,2.4,414.15472852808995
COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314,2.5,6.1,0.55,6.8,5.5,315.36,5.0,1.0,59.0,1.0,0.72,0.17,316.15433460409
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2,2.3,5.6,0.83,6.8,5.3,287.35,4.0,1.0,41.9,1.0,1.8,1.1,288.15941998409
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,3.5,15.0,0.7,3.9,4.0,299.36,4.0,1.0,41.9,1.0,1.3,0.29,300.15941998409
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,1.07,4.21,,4.08,3.42,301.38,4.0,1.0,41.9,1.0,2.0,0.29,302.17507004809
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,0.09,0.07,0.002,19.78,16.63,230.26,3.0,1.0,46.5,3.0,2.9,0.023,229.08701785591
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,0.4,1.2,0.65,5.6,5.1,652.82,8.0,0.0,55.4,4.0,2.3,2.3,652.35014009618
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(Br)c3c1[C@H](C2)[NH+](C)CC3,51.0,9.6,0.22,88.2,59.4,701.65,8.0,0.0,61.9,4.0,8.3,7.2,702.2293520361799
COc1cccc(OC)c1C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.32,6.6,0.43,0.8,0.64,380.42,8.0,2.0,105.2,5.0,1.7,-1.6,380.1042073599999
COc1cccc(OCCC[NH3+])c1-c1cc(Nc2cnc(C#N)cn2)n[n-]1,22.75,34.0,,11.15,12.54,365.39,9.0,3.0,134.8,9.0,1.7,-0.99,365.16002284800015
COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1,2.8,6.5,0.8,7.2,5.8,263.38,3.0,1.0,32.7,4.0,2.6,0.99,264.19580549209
COc1cccc2c(C(=O)[NH+]3CC[NH+](C)C(C)C3)cn(CC3CCCCC3)c12,1.0,3.0,,5.7,4.2,383.53,5.0,0.0,37.7,4.0,3.4,2.3,385.27183020018
COc1cccc2c1C(=N)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,15.45,15.0,,17.16,13.8,542.53,12.0,7.0,212.8,5.0,0.036,-2.9,541.1827687079099
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,43.2,57.7,,12.5,11.1,627.64,13.0,5.0,204.3,7.0,1.7,1.3,626.2242991719099
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH+]2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1,49.0,15.32,,53.3,49.2,643.64,14.0,5.0,201.7,7.0,0.75,0.59,642.21921379191
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1,45.0,20.0,0.25,38.0,36.0,543.52,12.0,6.0,206.1,5.0,0.46,-2.2,542.1667842959099
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](I)[C@H](C)O1,53.6,140.0,,6.4,10.3,653.42,11.0,5.0,185.8,10.0,1.9,-0.74,652.0685176439099
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,22.0,15.0,0.28,24.0,32.0,543.52,12.0,6.0,206.1,5.0,0.46,-2.2,542.1667842959099
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](OCc2ccccc2)[C@H](C)O1,48.0,18.5,,43.2,34.6,633.64,12.0,5.0,195.1,8.0,2.5,-0.07,632.21373448791
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,32.05,47.57,0.06,11.23,14.24,527.52,11.0,5.0,185.8,4.0,1.0,-1.6,526.1718696759099
COc1cccc2c1[C@H](CO)[NH+]1[C@H](C#N)[C@@H]3CC(C(=O)[O-])[C@H]([C@@H]1C2)[NH+]3C,0.23,3.06,,1.23,1.52,357.4,7.0,2.0,97.0,4.0,-0.018,-3.2,358.17613266809
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1,1.65,5.1,,5.43,13.5,549.06,9.0,3.0,122.6,8.0,3.2,1.2,548.09548958
COc1ccccc1N1CC[NH+](CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0.75,3.1,,4.0,3.5,387.48,8.0,1.0,68.4,7.0,1.8,1.1,388.23431624009
COc1ccccc1N1CC[NH+](C[C@@H](O)COc2cccc3ccccc23)CC1,,11.0,0.008,,3.3,392.49,5.0,1.0,45.2,7.0,3.9,2.5,393.21726920809
COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12,1.3,7.8,0.02,2.8,2.4,406.47,6.0,3.0,75.7,10.0,3.6,2.9,407.1965337640901
COc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1,1.2,9.5,0.38,2.1,1.8,427.54,7.0,2.0,74.3,9.0,2.3,2.2,429.26165944018004
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,0.29,2.1,0.037,2.3,4.1,551.61,11.0,2.0,145.6,10.0,3.9,0.76,551.1838546480001
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO,0.28,8.1,0.0085,0.58,3.8,605.63,15.0,3.0,200.1,12.0,3.5,-1.6,604.1732241319103
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO,0.23,10.5,0.02,0.4,2.6,577.57,15.0,3.0,200.1,12.0,2.9,-2.3,576.1419240039103
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,0.27,0.52,,8.8,7.2,479.51,10.0,1.0,125.4,8.0,3.5,0.026,479.1263397720001
COc1ccnc(C[S+](O)c2nc3cc(-n4cccc4)ccc3[n-]2)c1C,0.19,0.73,,4.32,3.59,366.44,6.0,1.0,72.8,5.0,2.7,1.9,366.115046816
COc1ccnc(C[S+](O)c2nc3ccc(OC(F)F)cc3[n-]2)c1OC,0.17,2.2,0.02,1.3,1.9,383.37,7.0,1.0,86.3,7.0,1.6,1.6,383.0751334
COc1ccsc1C[NH2+]CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,0.78,6.89,,1.9,1.8,386.55,4.0,1.0,43.4,7.0,3.1,2.5,387.21007565209
COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl,9.1,29.9,,5.1,3.8,325.4,3.0,0.0,31.3,2.0,4.4,4.4,322.88411683199996
COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1,1.8,11.0,0.93,2.7,2.2,241.68,6.0,2.0,71.4,3.0,0.55,0.13,242.08031413608998
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,4.9,81.0,0.8,1.0,0.5,297.27,10.0,4.0,148.8,3.0,-1.9,-1.9,297.10731857999997
CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[n-]c(=O)c(=O)[n-]c12,0.8,6.0,0.13,2.2,1.4,368.19,8.0,3.0,115.8,4.0,-0.31,-0.43,364.96509390782
CS(=O)(=O)OCCCCOS(C)(=O)=O,0.55,2.4,1.0,3.8,3.4,246.3,6.0,0.0,86.7,7.0,-0.72,-0.72,246.023180168
CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)([O-])[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],0.86,44.8,,0.32,0.1,579.27,16.0,3.0,234.1,14.0,0.27,-4.6,575.95738890582
CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O,0.59,4.9,,2.0,1.83,278.3,8.0,2.0,127.2,7.0,-3.0,-3.0,278.013009408
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)[O-])CC3,1.0,1.21,,13.7,11.8,435.9,5.0,1.0,76.4,5.0,3.5,1.2,434.06345853590994
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,0.23,0.01,0.01,341.0,245.0,421.3,5.0,1.0,76.1,4.0,3.9,3.9,420.01021866800005
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,1.3,2.0,0.13,10.8,7.5,314.36,4.0,0.0,60.4,3.0,-0.29,-0.29,314.061279928
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)C[NH3+])NC(=O)C(Cl)Cl)cc1,0.13,9.6,0.27,0.23,0.28,413.27,8.0,3.0,135.8,9.0,-1.4,-1.8,413.03353910809
CS(=O)(=O)c1ccc2c(c1)N(CCC[NH+]1CCC(C(N)=O)CC1)c1ccccc1S2,,12.14,,,4.0,445.6,6.0,1.0,83.7,6.0,2.5,0.91,446.15666017609
CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)[NH+]1CSCC1C(=O)NC(C)(C)C,0.11,10.5,,0.17,0.44,667.84,11.0,4.0,150.0,13.0,2.0,1.9,668.2571024840901
CSCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[n-]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],0.73,871.0,,0.01,0.06,962.09,23.0,13.0,384.1,29.0,-0.68,-4.5,960.41557963591
CSCCC([NH3+])C(=O)N[C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2C(C(=O)[O-])[C@H]21,0.44,9.73,,0.75,0.84,366.41,9.0,4.0,163.9,7.0,-3.0,-7.6,365.04826646390995
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,0.035,9.06,0.02,0.07,0.14,776.36,17.0,7.0,255.9,15.0,-1.4,-8.6,772.9337602458202
CSCO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(OC(C)=O)C(=O)[C@]12C)C3(C)C,11.0,6.4,,29.0,32.0,914.02,15.0,3.0,210.3,17.0,4.1,4.1,913.3343264399999
CSc1ccc(C(=O)c2[n-]c(=O)[n-]c2C)cc1,1.48,19.1,0.3,1.33,1.94,248.3,4.0,2.0,65.7,3.0,1.3,1.3,246.04739571982
C[C@@H](C[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1,0.55,3.1,1.0,3.0,2.5,268.27,8.0,2.0,98.8,3.0,-0.45,-0.5,270.13170789618
C[C@@H](Cc1ccccc1)NC(=O)C([NH3+])CCCC[NH3+],0.6,17.0,,0.6,1.2,263.38,4.0,3.0,81.1,8.0,0.95,-2.1,265.21431532418
C[C@@H](N/C(NC#N)=[NH+]\c1ccncc1)C(C)(C)C,1.1,5.68,0.6,3.2,2.5,245.32,5.0,2.0,73.1,5.0,1.4,1.4,246.17132206008998
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)S[C@H]12,0.24,7.55,0.72,0.54,0.54,310.26,8.0,2.0,133.0,5.0,-2.1,-5.6,288.04160710400004
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(C[NH3+])S[C@H]12,0.23,7.67,,0.5,0.5,244.27,6.0,3.0,103.9,3.0,-2.4,-4.7,245.05905431609
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,0.2,2.5,0.92,1.3,1.1,350.39,8.0,1.0,102.4,4.0,-3.1,-5.4,351.11215250809005
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12,0.24,3.0,0.86,1.3,0.95,299.35,7.0,4.0,113.7,7.0,-0.81,-3.1,300.10125347609
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SCCOC(N)=O)S[C@H]12,0.3,7.5,0.35,0.67,0.8,334.37,8.0,3.0,130.2,7.0,-1.6,-4.6,334.02932816799995
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+]C(C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,0.12,0.45,0.1,4.4,3.8,475.51,10.0,5.0,156.3,7.0,0.43,-4.8,475.14132114
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+]C(C(=O)[NH+](C)C)C3)[C@H](C)[C@H]12,0.3,3.9,0.87,1.3,1.0,383.46,8.0,3.0,110.2,5.0,-1.0,-3.5,385.16604480418005
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@H]3CC(C(=O)[NH+]4CC[C@H](NC(=O)CNC(N)=[NH2+])C4)[NH+](C)C3)[C@H](C)[C@H]12,0.23,1.9,0.91,2.0,1.7,537.63,13.0,6.0,192.4,9.0,-2.3,-4.7,540.2587821962701
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@H]3CC[S@@+](O)C3)S[C@@H]12,0.21,5.1,0.9,0.7,0.9,348.44,6.0,1.0,97.7,4.0,-1.8,-4.7,350.01851203209003
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12,0.18,2.23,,1.34,1.4,285.32,6.0,2.0,87.1,3.0,-1.0,-4.4,285.06709358000006
C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)C[NH2+]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,0.38,0.002,,148.5,500.48,4.0,2.0,50.4,5.0,5.1,3.8,501.19712384409
C[C@@H](O[C@H]1OCC[NH+](Cc2n[n-]c(=O)[n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.94,1.0,0.05,16.0,13.0,534.43,7.0,2.0,75.2,6.0,4.1,4.1,533.14291161991
C[C@@H](O[C@H]1OCC[NH+](Cc2nc(=O)n(P(=O)([O-])[O-])[n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.07,18.6,0.02,0.06,2.2,614.41,10.0,3.0,129.9,7.0,2.4,-3.5,612.1019656898201
C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,22.15,9.75,0.09,37.9,38.9,450.34,6.0,2.0,78.0,5.0,4.3,2.3,450.12582035609
C[C@@H](Oc1cc(-n2cnc3ccc(C[NH+]4CC[NH+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,12.0,20.0,,10.0,10.3,543.6,7.0,1.0,76.6,7.0,4.1,3.0,545.2061337001801
C[C@@H]([C@@H](O)c1ccc([O-])cc1)[NH+]1CCC(O)(c2ccccc2)CC1,4.4,27.0,0.63,2.6,3.7,327.42,4.0,3.0,63.9,4.0,2.1,1.0,327.18344366
C[C@@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O,0.62,0.19,,54.0,49.0,331.34,6.0,1.0,85.1,5.0,-0.18,-0.18,331.08021877999994
C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,17.6,18.3,0.05,16.0,19.9,357.41,1.0,1.0,12.0,6.0,6.6,5.1,358.17771081609004
C[C@@H]([NH2+]CCc1ccc([O-])cc1)[C@@H](O)c1ccc([O-])cc1,4.4,31.0,0.64,2.4,2.6,287.35,4.0,4.0,72.7,6.0,1.9,0.37,286.14486707991
C[C@@H]([NH3+])[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]([NH+](C)C(=O)C[NH3+])[C@H]2O)O1,0.27,1.37,,3.3,2.9,391.46,11.0,7.0,203.5,5.0,-5.1,-8.2,396.2794660364499
C[C@@H](c1cccnc1F)c1c(CC[NH+](C)C)sc2ccccc12,5.73,10.4,,10.0,15.0,328.45,2.0,0.0,16.1,5.0,3.9,2.0,329.14822434409
C[C@@H]1C=C2CC(=O)CCC2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,0.8,20.0,,0.67,0.65,288.42,2.0,1.0,37.3,0.0,3.5,3.5,288.208930136
C[C@@H]1CCC[C@H](C)[NH+]1CCCC(O)(c1ccccc1)c1ccccn1,1.4,1.8,0.13,13.0,8.4,338.49,3.0,1.0,36.4,6.0,4.2,2.1,339.24309003209004
C[C@@H]1CC[NH+](C(=O)CC#N)C[C@@H]1[NH+](C)c1ncnc2[nH]ccc12,1.24,5.88,0.6,3.5,,312.37,7.0,1.0,88.9,4.0,1.5,1.5,314.18441216418
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,3.9,2.7,0.55,24.0,20.0,392.4,7.0,3.0,98.9,3.0,2.7,-0.36,392.165997004
C[C@@H]1C[C@@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C1C(=O)C[NH+]1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1,9.8,7.0,0.006,23.2,49.3,624.86,8.0,0.0,72.9,6.0,8.1,6.1,625.4224513560902
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,4.95,13.4,,,10.6,538.58,6.0,1.0,94.1,6.0,3.7,3.7,538.1636943079999
C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.94,3.3,0.32,4.7,3.7,392.46,5.0,3.0,94.8,2.0,1.7,1.7,392.19990224799994
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1C(=O)CO,0.68,7.0,0.04,1.6,1.3,376.46,4.0,2.0,74.6,2.0,2.3,2.3,376.20498762799997
C[C@@H]1C[C@H]2[C@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,2.2,12.7,0.01,2.9,4.4,521.43,6.0,1.0,94.1,5.0,4.5,4.5,520.1419440399999
C[C@@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1,1.17,0.43,0.453,45.3,33.0,420.52,4.0,1.0,64.3,6.0,4.3,2.0,420.22130638799996
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c([O-])c5c(c([O-])c43)C(=O)c3ccccc3C5=O)C[C@@H]2O)C[C@H]([NH3+])[C@@H]1O,2.4,2.5,,17.0,21.0,643.64,14.0,7.0,235.5,6.0,0.54,-2.2,642.21921379191
C[C@@H]1O[C@@H]1P(=O)([O-])[O-],0.32,2.0,1.0,2.7,1.9,138.06,4.0,2.0,70.1,1.0,-0.62,-5.7,135.99364242982
C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)[O-],0.62,0.17,0.03,61.0,40.0,924.08,18.0,12.0,319.6,15.0,3.1,0.41,923.4878498760002
C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)([O-])[O-],0.086,1.2,,1.2,1.5,430.39,9.0,5.0,153.7,11.0,-0.81,-4.4,428.1247161698199
C[C@@]1(Cn2ccnn2)C(C(=O)[O-])[NH+]2C(=O)C[C@H]2S1(=O)=O,0.26,4.81,0.7,0.89,0.97,300.29,9.0,1.0,122.5,3.0,-1.7,-5.2,300.05284048399994
C[C@@]12CCCCC[C@@H](Cc3ccc([O-])cc31)[C@@H]2[NH3+],5.6,27.5,0.08,4.6,3.9,245.36,2.0,2.0,46.3,0.0,3.0,1.1,245.177964356
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C,0.41,0.89,0.0016,7.7,5.3,416.64,3.0,3.0,60.7,4.0,6.4,6.4,416.32904526799996
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.19,5.7,,0.57,1.42,392.57,4.0,3.0,77.8,4.0,4.4,2.0,391.28538330791
C[C@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc([O-])c([O-])c1,,115.0,,,,301.38,4.0,4.0,72.7,7.0,3.4,1.7,299.15324069182003
C[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1,4.8,29.0,,2.8,3.3,328.41,5.0,4.0,95.6,8.0,1.8,0.97,328.178692628
C[C@H](C[NH+]1CCOCC1)C(C(=O)[NH+]1CCCC1)(c1ccccc1)c1ccccc1,0.47,2.19,,3.88,3.18,392.53,4.0,0.0,32.8,6.0,3.4,3.4,394.26093116818
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)[NH2+]CCOc1ccccc1OCC(F)(F)F,,2.8,0.05,,3.6,495.53,7.0,3.0,97.1,13.0,3.0,2.3,496.24176761609
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-],0.83,3.1,0.93,3.8,5.8,287.21,9.0,3.0,136.4,5.0,-1.3,-6.4,285.06378765382
C[C@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@@H](C)C12,0.23,3.26,0.92,1.2,1.2,420.5,10.0,5.0,162.1,10.0,-1.5,-3.9,421.12100294009
C[C@H]([NH3+])Cc1ccccc1,6.1,9.7,0.8,10.0,7.3,135.21,1.0,1.0,26.0,2.0,1.8,-0.64,136.11207586809
C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0.18,1.5,0.4,2.1,1.5,435.43,13.0,4.0,201.6,7.0,-0.95,-6.2,433.03730159982007
C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,0.25,0.54,,7.87,6.04,360.38,6.0,2.0,82.8,2.0,3.0,1.6,359.14125891991
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)CC[NH2+]1,1.1,2.7,,7.1,5.9,411.38,7.0,2.0,83.8,5.0,2.5,-0.28,411.14059077999997
C[C@H]1COc2c(C3([NH3+])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,0.68,4.87,0.79,2.32,2.1,318.3,6.0,2.0,94.6,2.0,1.6,-0.87,318.10158518000003
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)c(N)c3c(=O)c(C(=O)[O-])cn1c23,2.42,2.2,0.82,18.3,20.1,376.38,8.0,2.0,99.3,2.0,1.5,-0.73,376.15468337199997
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,1.2,1.9,0.75,11.0,8.8,361.37,7.0,1.0,73.3,2.0,1.9,-0.4,361.14378433999997
C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.3,2.8,0.36,7.9,5.6,392.46,5.0,3.0,94.8,2.0,1.7,1.7,392.19990224799994
C[C@H]1C[NH+](CC(Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc([O-])c1,0.43,5.84,0.2,1.24,5.3,424.53,6.0,3.0,89.9,8.0,3.1,0.28,423.22893105191
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0.44,0.043,0.066,170.0,180.0,764.94,13.0,5.0,182.8,7.0,1.2,1.2,764.4346921080001
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,4.1,1.7,0.7,40.0,38.0,780.94,14.0,6.0,203.1,7.0,0.21,0.21,780.4296067280001
C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O,0.28,11.0,0.61,0.46,0.35,246.19,7.0,3.0,99.1,1.0,-1.3,-1.5,245.05792321991
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC(C(=O)C(O)CO)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.32,2.2,,2.4,2.7,645.6,19.0,14.0,329.0,13.0,-9.0,-9.0,646.25528998809
C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,0.54,3.87,,2.34,4.8,456.7,3.0,2.0,57.5,1.0,6.9,4.8,455.35306894391
C[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,15.0,1070.0,0.25,0.32,0.22,384.42,8.0,1.0,100.5,5.0,3.0,2.9,383.17114140391
C[C@H]1[NH2+]Cc2cc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)ccc21,1.0,1.23,0.25,13.7,,426.41,6.0,2.0,78.9,6.0,3.4,1.1,426.13911356
C[C@H]1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,0.69,0.46,0.12,25.0,14.0,444.43,10.0,6.0,181.6,2.0,-0.64,-3.3,442.13871282382
C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-],0.69,3.5,0.85,3.3,5.9,211.21,5.0,4.0,103.8,3.0,0.66,-2.1,209.06990499182
C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.57,2.5,0.27,3.8,2.9,358.43,5.0,2.0,91.7,2.0,1.4,1.4,358.1780239319999
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.86,2.9,0.25,4.8,3.4,360.44,5.0,3.0,94.8,2.0,1.7,1.6,360.1936739959999
C[C@]12CC=C3C4=C(CCC3[C@@H]1CC[C@@]2(O)CC#N)CC(=O)CC4,0.6,1.29,0.1,8.52,11.0,311.42,3.0,1.0,61.1,2.0,2.1,2.1,311.18852904
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.38,5.7,0.2,1.9,1.6,362.46,5.0,3.0,94.8,2.0,1.5,1.5,362.2093240599999
C[C@]12CC[C@@H]3c4ccc(OC(=O)[NH+](CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],0.12,0.94,0.5,2.1,2.4,520.38,7.0,2.0,96.3,8.0,5.0,1.0,518.1271532819098
C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1.2,30.0,0.016,0.7,1.7,272.38,2.0,2.0,40.5,0.0,3.7,3.7,271.17035355591
C[C@]12CC[C@@H]3c4ccc([O-])cc4C[C@H](CCCCCCCCC[S+](O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O,4.15,11.8,0.01,5.86,16.0,606.77,3.0,2.0,57.5,16.0,9.0,9.0,606.316607464
C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.35,24.5,0.057,0.25,0.17,288.42,2.0,1.0,37.3,0.0,3.3,3.3,288.208930136
C[C@]12C[C@]3(O)O[C@@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.22,2.05,0.77,1.83,1.49,480.46,11.0,5.0,164.4,7.0,-1.2,-1.2,480.1631617159999
C[N+](C)(C)C[C@H](O)CC(=O)[O-],0.4,1.6,1.0,4.2,5.0,161.2,4.0,1.0,60.4,4.0,-4.6,-4.0,161.10519334
C[N+](C)(C)[NH2+]CCC(=O)[O-],0.7,2.8,,4.3,6.2,146.19,4.0,1.0,52.2,4.0,-6.6,-8.9,147.11280414009
C[N+](C)(O)CCCN1c2ccccc2CCc2ccccc21,1.9,12.0,,2.6,1.8,296.41,3.0,0.0,20.3,4.0,0.84,0.84,297.19613984009004
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,0.37,16.8,,0.37,0.65,398.33,4.0,1.0,46.5,5.0,-0.23,-0.23,318.20637017609
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,32.0,12.6,0.28,42.3,,392.51,5.0,1.0,59.1,5.0,-2.3,-2.3,392.09847660409
C[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4OC2C(=O)CC[C@@]3(O)[C@H]1C5,2.6,22.0,0.87,2.0,2.5,356.44,5.0,2.0,66.8,2.0,-2.7,-1.4,355.17835828
C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,1.12,25.0,,0.74,0.83,358.45,5.0,1.0,59.1,7.0,-2.8,-2.8,358.20128479608996
C[NH+](C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1[NH+]1CCCC1,1.1,3.0,,5.9,5.5,356.52,3.0,0.0,23.5,4.0,4.4,3.2,358.20678742018
C[NH+](C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0.11,0.68,0.0004,2.7,2.3,515.09,5.0,1.0,70.5,11.0,5.1,1.6,514.115162404
C[NH+](C)C(=O)Oc1cc(OC(=O)[NH+](C)C)cc(C(O)C[NH2+]C(C)(C)C)c1,1.6,18.0,,1.4,2.6,367.44,8.0,2.0,91.3,7.0,1.3,-0.27,370.23255038427
C[NH+](C)C(=O)Oc1cccc([N+](C)(C)C)c1,0.74,9.2,,1.3,1.3,223.29,4.0,0.0,29.5,3.0,-3.1,-3.1,224.15138072018
C[NH+](C)C/C=C(\c1ccc(Br)cc1)c1cccnc1,6.8,13.8,0.086,8.22,6.26,317.22,2.0,0.0,16.1,4.0,3.6,2.3,317.06478709609
C[NH+](C)C1CC[NH+](C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,2.39,2.25,,17.65,35.8,615.73,13.0,2.0,128.3,7.0,3.3,2.3,617.34270369618
C[NH+](C)CC(Oc1ccccc1)Oc1ccccc1,2.8,13.7,,3.4,4.4,257.33,3.0,0.0,21.7,6.0,3.1,2.8,258.14885530009
C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,13.7,11.5,,20.7,25.8,315.86,1.0,0.0,3.2,3.0,5.5,4.2,316.09212470809
C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21,12.0,14.0,0.2,15.0,15.0,279.38,2.0,0.0,12.5,3.0,4.2,2.8,280.16959074409
C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,3.3,2.5,0.7,22.0,22.0,274.79,2.0,0.0,16.1,5.0,3.3,1.4,275.13095274009
C[NH+](C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1,1.11,2.33,,7.9,9.0,297.37,3.0,0.0,29.0,5.0,2.9,1.3,298.17140231209
C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,8.7,6.1,0.07,24.0,17.0,277.4,1.0,0.0,3.2,3.0,4.6,3.3,278.19032618809
C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,12.0,4.3,0.2,47.0,33.0,324.39,3.0,0.0,36.3,6.0,4.1,2.0,325.17106796409
C[NH+](C)CCCN1c2ccccc2CCc2cc([O-])ccc21,6.6,9.2,0.36,12.0,10.0,296.41,3.0,1.0,26.7,4.0,3.9,2.2,296.18886338799996
C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,13.0,8.2,0.029,26.0,26.0,314.85,2.0,0.0,6.5,4.0,5.1,3.4,315.16225286809
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,12.0,13.0,0.075,15.0,16.0,280.41,2.0,0.0,6.5,4.0,4.3,2.7,281.20122522009
C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,10.0,16.0,0.056,10.0,11.0,318.86,2.0,0.0,6.5,4.0,5.2,3.6,319.10302374008995
C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,8.1,14.0,0.11,9.6,7.9,284.42,2.0,0.0,6.5,4.0,4.4,2.8,285.14199609209004
C[NH+](C)CCCNC(=O)/C(=C/CCCCC(O)=NO)COc1cccc2ccccc12,0.45,1.82,,4.1,2.1,427.54,7.0,3.0,90.9,13.0,2.4,0.86,428.25438298808996
C[NH+](C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO,1.04,3.48,0.97,5.0,4.07,305.37,7.0,2.0,80.6,7.0,-0.32,-2.4,306.19111403608997
C[NH+](C)CCCOc1nn(Cc2ccccc2)c2ccccc12,1.53,2.28,0.8,11.4,8.1,309.41,4.0,0.0,30.3,7.0,4.2,0.76,310.19138880809
C[NH+](C)CCN(Cc1cccs1)c1ccccn1,3.3,28.0,,2.0,1.6,261.39,3.0,0.0,19.4,6.0,2.7,1.6,262.13724506009
C[NH+](C)CCNC(=O)c1cccc2cc3ccccc3nc12,3.41,16.31,0.03,3.49,2.08,293.36,4.0,1.0,45.2,4.0,2.8,1.5,294.16008868009
C[NH+](C)CCNc1ccc2c3c(nn2CC[NH2+]CCO)-c2cnccc2C(=O)c13,57.0,27.0,,39.0,45.0,394.47,8.0,3.0,95.3,9.0,0.69,-1.4,396.22627697618
C[NH+](C)CCOC(c1ccccc1)c1ccccc1,6.5,9.8,0.19,11.0,9.3,255.35,2.0,0.0,12.5,6.0,3.5,2.3,256.16959074409
C[NH+](C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C,7.7,4.88,0.05,26.6,26.6,301.47,2.0,0.0,12.5,5.0,4.0,2.6,302.24784106409
C[NH+](C)CC[NH+]1C(=O)c2cccc3cc(N)cc(c23)C1=O,7.33,19.32,,6.34,4.78,283.33,5.0,1.0,66.6,3.0,1.5,1.3,285.14662968818
C[NH+](C)CC[NH+]1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,11.3,34.6,,5.6,28.7,313.31,7.0,0.0,83.8,4.0,2.3,2.1,315.12080886418
C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)[NH+]3CCCC3)cc12,2.2,8.9,0.6,4.2,3.4,335.46,5.0,1.0,56.4,6.0,1.8,0.63,337.18130094418
C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,1.8,6.7,0.75,4.6,3.6,287.36,5.0,2.0,57.4,5.0,1.5,0.24,288.17065336409
C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,1.9,16.0,0.86,2.0,2.2,269.34,5.0,1.0,49.7,5.0,1.6,0.41,270.17132206009
C[NH+](C)CCn1nnnc1SCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)Cc3csc(N)n3)[C@H]2SC1,0.26,5.8,0.5,0.76,0.84,525.63,13.0,3.0,172.5,10.0,-1.2,-4.3,526.11078966809
C[NH+](C)C[C@H](c1ccc([O-])cc1)C1(O)CCCCC1,3.5,4.9,0.7,11.8,8.4,263.38,3.0,2.0,43.7,4.0,2.9,0.95,263.18852904
C[NH+](C)Cc1c(C(=O)NCCOc2ccc(C(O)=NO)cc2)oc2ccccc12,2.6,16.33,,2.65,5.9,397.42,8.0,3.0,104.3,8.0,2.0,1.7,398.17104728808994
C[NH+](C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.98,6.2,0.31,2.6,2.1,351.83,5.0,0.0,46.3,3.0,1.3,1.3,352.13234970809003
C[NH+](C)N=Nc1ccc(C(=O)[O-])cc1,0.25,1.3,,3.0,2.5,193.2,5.0,1.0,65.3,3.0,2.5,-0.32,193.085126592
C[NH+](C)N=Nc1nc[n-]c1C(N)=O,1.2,2.6,1.0,7.8,6.2,182.18,7.0,2.0,99.7,3.0,-0.12,-0.12,182.09160894
C[NH+](C)[C@@H](c1cccc([O-])c1)[C@H]1CCCC[C@H]1O,,2.2,,,3.85,249.35,3.0,2.0,43.7,3.0,2.7,2.1,249.172878976
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.54,0.97,0.5,9.3,8.8,527.57,11.0,6.0,170.9,4.0,0.097,-4.1,526.2194885639099
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])c(NC(=O)C[NH+]5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,2.3,3.71,0.18,10.3,,558.56,12.0,6.0,193.7,5.0,0.3,-3.9,557.2053157199101
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,1.3,1.1,0.59,17.0,12.0,464.85,10.0,6.0,181.6,2.0,-0.19,-2.9,462.08409040782
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,0.9,2.0,0.52,7.4,7.0,478.88,10.0,6.0,181.6,2.0,-0.2,-3.1,476.09974047182
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,1.2,1.5,0.78,12.0,9.4,444.43,10.0,6.0,181.6,2.0,-0.87,-3.4,442.13871282381996
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,1.7,2.0,0.9,12.0,10.0,460.43,11.0,7.0,201.8,2.0,-1.9,-4.3,458.13362744381993
C[NH+](CC(N)=O)C(=O)[NH+](CCCl)N=O,0.76,9.0,,1.4,1.0,222.63,7.0,1.0,96.1,5.0,-0.4,-0.4,224.06652079618
C[NH+](CC(O)=NO)C(=O)C1CCCCC1C(=O)[O-],1.0,6.3,1.0,2.8,2.6,258.27,7.0,3.0,106.9,4.0,-1.0,-3.5,258.12157167600003
C[NH+](CCC(=O)/C=C/c1ccc([O-])cc1)CCc1ccc2c(c1)OCO2,2.13,713.0,,0.05,0.1,353.41,5.0,1.0,59.0,8.0,3.4,2.4,353.162708216
C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,3.3,5.2,0.36,11.0,8.1,441.56,8.0,2.0,104.8,11.0,1.9,1.2,442.14648941608993
C[NH+](c1nc2ccccc2s1)C1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1,5.5,4.05,0.014,22.6,18.9,415.52,5.0,1.0,48.8,8.0,4.7,4.2,417.1875291961799
C[NH+](c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1,2.6,1.7,0.003,26.0,21.6,433.51,5.0,1.0,48.8,8.0,4.9,4.4,435.17810738417995
C[NH+](c1nccc(=O)[n-]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,0.38,1.03,,6.0,9.6,432.49,7.0,1.0,70.1,5.0,3.5,3.5,432.20738764000004
C[NH+]1C(=O)C(O)C[C@H]1c1cccnc1,0.85,1.8,,7.9,5.9,192.21,4.0,1.0,53.4,1.0,-1.5,-2.0,193.09715407609
C[NH+]1C(=O)CC[C@H]1c1cccnc1,1.1,0.89,,21.0,17.0,176.22,3.0,0.0,33.2,1.0,-0.33,-0.33,177.10223945609
C[NH+]1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,0.19,0.03,0.0085,92.0,67.0,337.37,7.0,2.0,99.6,2.0,2.5,-0.92,338.0263742840899
C[NH+]1C2CCC1CC(=C1c3ccccc3CSc3ccccc31)C2,11.85,4.98,,39.5,29.8,333.49,1.0,0.0,3.2,0.0,5.5,3.9,334.16239718809
C[NH+]1CC(C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCC[NH+]4C(=O)C(Cc4ccccc4)[NH+]3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,3.6,15.0,0.02,4.0,2.1,581.66,10.0,3.0,118.2,4.0,3.6,3.5,584.2856485762701
C[NH+]1CC(C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCC[NH+]4C(=O)C(Cc4ccccc4)[NH+]3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.33,15.07,0.07,0.36,0.55,583.68,10.0,3.0,118.2,4.0,3.8,3.3,586.30129864027
C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,15.0,9.0,0.17,27.0,22.0,381.9,4.0,0.0,35.9,3.0,3.8,2.4,382.16806652009
C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,1.6,5.3,0.15,5.0,4.2,382.52,4.0,1.0,53.2,6.0,3.7,2.2,383.17877552409
C[NH+]1CCC[C@H]1c1cccnc1,2.6,18.0,0.95,2.4,2.0,162.23,2.0,0.0,16.1,1.0,1.1,-0.46,163.12297490009
C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1,1.6,2.5,0.055,11.0,10.0,326.82,4.0,1.0,30.9,1.0,4.5,4.1,328.14437719218
C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,1.6,2.4,0.73,11.0,8.6,369.34,6.0,1.0,64.1,4.0,2.0,-0.27,369.130026096
C[NH+]1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,15.31,20.9,,12.26,10.98,372.68,5.0,1.0,58.3,2.0,4.4,3.6,372.0544050040901
C[NH+]1CCOC(c2ccccc2)c2ccccc2C1,5.6,12.0,,8.1,5.0,253.34,2.0,0.0,12.5,1.0,2.9,2.4,254.15394068009
C[NH+]1CC[C@H](c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,1.5,6.1,0.06,4.0,5.2,401.84,6.0,3.0,90.2,2.0,3.6,2.4,400.09572396791
C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13,11.5,15.7,0.6,12.2,13.5,257.37,2.0,1.0,23.5,0.0,3.0,0.98,257.177964356
C[NH+]1CC[C@]23c4c5ccc([O-])c4OC2C(=O)CC[C@H]3[C@H]1C5,4.3,28.0,0.86,2.6,2.3,285.34,4.0,1.0,49.8,0.0,1.5,0.47,285.136493468
C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,2.3,26.0,0.65,1.5,2.0,285.34,4.0,2.0,52.9,0.0,1.1,0.093,285.136493468
C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,0.12,2.2,0.67,0.91,1.4,461.46,10.0,5.0,149.1,3.0,-0.47,-2.4,460.16130499190984
C[NH+]1CC[NH+](C(=O)OC2c3nccnc3C(=O)[NH+]2c2ccc(Cl)cn2)CC1,1.3,3.3,0.2,6.6,5.2,388.81,9.0,0.0,91.8,3.0,0.77,0.045,391.12689544027
C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,16.5,14.5,,15.46,13.53,266.38,2.0,0.0,6.5,3.0,3.2,2.4,268.19285160818
C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,1.71,2.77,,10.3,11.1,351.4,7.0,1.0,68.8,2.0,1.3,0.93,353.18407781618004
C[NH+]1CC[NH+](CCCC[NH+]2C(=O)C[NH+](/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1,13.0,2.4,0.06,100.0,79.0,457.95,8.0,0.0,72.9,8.0,3.5,2.2,461.2171732443599
C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,22.0,16.0,,23.0,9.0,373.94,3.0,0.0,9.7,4.0,5.0,3.7,375.15249935218
C[NH+]1CC[NH+]2c3ccccc3Cc3ccccc3[C@H]2C1,13.75,21.9,0.05,10.5,9.6,264.36,2.0,0.0,6.5,0.0,3.1,2.3,266.17720154418
C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3C2C1,4.2,8.0,0.15,8.8,15.0,265.35,3.0,0.0,19.4,0.0,2.3,1.1,267.17245051218
C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,1.6,40.0,0.05,0.67,0.68,267.32,3.0,2.0,43.7,0.0,3.0,2.1,266.11865233191
C[NH+]1CCc2nc(C(=O)N[C@@H]3CC(C(=O)[NH+](C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,1.53,5.19,0.5,4.91,6.7,548.06,11.0,3.0,136.6,6.0,1.5,1.3,549.19140402418
C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,23.0,12.4,0.05,30.9,,285.77,2.0,0.0,12.5,0.0,4.7,3.1,286.09931826409
C[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1,6.0,22.0,0.4,4.5,6.5,238.33,2.0,1.0,29.3,1.0,2.3,0.87,239.15427502808998
C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,3.3,7.6,0.61,7.2,4.1,289.37,4.0,1.0,49.8,5.0,2.2,0.6,290.17507004809
C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,9.7,26.0,,6.3,5.6,284.35,4.0,1.0,45.3,3.0,3.4,1.8,285.15975433209
C[NH+]1[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,3.1,16.0,,3.2,4.5,303.35,5.0,1.0,62.3,5.0,1.1,0.66,304.15433460408997
C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(C[NH+](C)C)o1,1.2,9.6,0.95,2.1,2.1,314.4,7.0,2.0,86.6,10.0,0.33,-0.71,317.16309092027
C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,1.0,9.8,0.65,1.7,1.5,331.46,7.0,2.0,86.0,10.0,-0.17,-0.24,334.13549626827006
C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,2.9,19.0,0.47,2.5,2.8,237.73,2.0,1.0,29.1,2.0,2.6,2.2,238.09931826409
C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,22.0,10.0,0.12,37.0,30.0,263.38,1.0,1.0,12.0,3.0,4.1,1.9,264.17467612409
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,45.0,14.0,0.11,54.0,51.0,277.4,1.0,1.0,12.0,4.0,4.1,1.7,278.19032618809
C[NH2+]CCCN1c2ccccc2CCc2ccccc21,15.0,11.0,0.16,23.0,22.0,266.38,2.0,1.0,15.3,4.0,3.8,1.4,267.18557515609
C[NH2+]CC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)[O-])[NH+]3C(=O)C([C@@H](C)O)[C@H]3[C@H]2C)C[NH2+]1,0.22,2.02,,2.04,1.48,399.5,8.0,5.0,122.1,8.0,-1.2,-3.6,401.19734493218004
C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1,0.85,9.3,0.02,1.5,5.2,255.35,2.0,1.0,21.3,6.0,3.6,1.5,256.16959074409
C[NH2+]CC[C@H](Oc1cccc2ccccc12)c1cccs1,,8.57,0.04,,12.0,297.41,2.0,1.0,21.3,6.0,4.0,2.5,298.12601168008996
C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])O1,0.15,1.1,,2.4,2.1,463.57,12.0,8.0,199.7,7.0,-4.2,-6.9,468.33698091245
C[NH2+]C[C@H](O)CC12CCC(c3ccccc31)c1ccccc12,18.8,14.6,,21.4,18.8,293.4,2.0,2.0,32.3,4.0,3.0,0.98,294.18524080809
C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,3.28,4.31,,12.71,16.6,323.36,4.0,3.0,56.9,3.0,2.0,0.21,324.15066686808996
C[NH2+][C@@H](C)Cc1ccccc1,4.3,4.4,0.85,16.0,12.0,149.23,1.0,1.0,12.0,3.0,2.1,-0.2,150.12772593209
C[NH2+][C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,3.6,2.5,0.85,22.0,24.0,243.3,4.0,3.0,70.9,2.0,1.3,-0.86,244.14443861608999
C[NH2+][C@@H]1C[C@H]2OC(C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,0.15,0.0037,0.0022,680.0,790.0,482.53,8.0,3.0,89.7,2.0,2.5,-0.29,483.20268176409
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2NC(=O)C(O)CC[NH3+])OC[C@]1(C)O,0.22,1.14,0.84,3.2,3.4,592.68,16.0,11.0,269.3,13.0,-6.3,-9.0,597.3795739964501
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,0.19,1.0,0.15,3.2,2.4,447.53,12.0,8.0,213.7,6.0,-4.5,-8.4,452.30568078445
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2NC(=O)C(O)C[NH3+])OC[C@]1(C)O,0.32,1.3,0.95,4.1,24.0,569.6,17.0,12.0,297.7,9.0,-8.7,-9.0,573.3199276243599
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,0.33,1.0,1.0,5.5,4.7,463.57,12.0,8.0,213.7,6.0,-4.1,-7.1,468.33698091245
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,0.13,0.99,,2.2,1.8,332.35,9.0,5.0,129.5,2.0,-2.9,-5.3,334.17290401217997
C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,0.34,0.78,0.65,7.3,4.3,581.57,19.0,14.0,331.4,11.0,-7.8,-9.0,584.28749904427
C[NH2+][C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(-c4nccs4)c3n2)C[C@@H]1OC,1.46,0.79,,30.6,25.5,401.44,9.0,2.0,109.6,5.0,1.1,-0.23,401.115775088
C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,,4.56,,,4.66,334.35,7.0,2.0,77.8,3.0,2.4,0.2,335.15139514009
C[n+]1cccc(OC(=O)[NH+](C)C)c1,1.1,9.6,1.0,1.8,1.5,181.21,4.0,0.0,33.4,2.0,-3.7,-3.7,182.10443052818
C[n+]1cccc(OC(=O)[NH+](C)CCCCCC[NH+](C)C(=O)Oc2ccc[n+](C)c2)c1,1.0,0.2,,82.4,59.8,416.51,8.0,0.0,66.8,11.0,-5.7,-5.7,418.25581124836
C[n+]1ccccc1C=NO,0.8,9.0,1.0,1.5,1.4,137.16,3.0,1.0,36.5,1.0,-3.2,-3.4,137.07093932809
Cc1[n-]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0.64,11.0,,0.97,1.13,250.26,5.0,1.0,74.0,2.0,0.59,-2.9,249.07818448791
Cc1[n-]c(=O)c(C#N)cc1-c1ccncc1,0.25,6.2,0.035,0.67,0.8,211.22,4.0,1.0,65.8,2.0,-0.055,-0.57,210.06728545591
Cc1[n-]cnc1C[NH+]1CCc2c(c3ccccc3n2C)C1=O,1.1,8.7,0.18,2.1,1.6,294.35,5.0,1.0,53.9,2.0,1.4,1.4,294.14806119599996
Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(O)=NO)cc1,,10.2,0.1,,13.1,349.43,5.0,4.0,77.1,7.0,2.6,0.73,350.18630342808996
Cc1c(-c2ccc([O-])cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc([O-])cc12,15.4,6.7,0.02,37.5,30.0,470.6,5.0,2.0,57.9,7.0,6.6,5.5,469.24966649591
Cc1c(C)c2ccc(OCCC[NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2oc1=O,1.3,1.3,0.05,16.5,19.2,440.96,5.0,0.0,46.2,7.0,4.7,3.9,442.2012233721799
Cc1c(C[NH+](C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)oc2ccccc12,0.43,0.9,,8.4,6.4,375.42,6.0,1.0,75.7,4.0,2.1,2.1,376.16556798409
Cc1c(Cl)cccc1Nc1ccccc1C(=O)[O-],0.16,2.37,0.003,1.13,2.15,261.7,3.0,2.0,49.3,3.0,4.8,2.0,260.04837985191
Cc1c(F)c(N2CC[NH2+][C@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1,,5.9,0.82,,9.2,359.39,6.0,2.0,74.6,3.0,2.8,-0.015,359.164519784
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,1.67,3.77,,7.38,6.95,383.46,5.0,2.0,71.1,5.0,4.2,4.2,383.200905292
Cc1c(OCC(F)(F)F)ccnc1C[S+](O)c1nc2ccccc2[n-]1,0.28,4.4,0.021,1.1,1.0,369.36,5.0,1.0,67.9,5.0,2.5,2.4,369.07588234800005
Cc1c([O-])ccc2c1OC[C@@H](c1ccc([O-])cc1)[C@H]2c1ccc([O-])cc1,1.2,8.42,,2.38,5.3,348.39,4.0,3.0,69.9,2.0,4.2,4.2,345.11432976373
Cc1c[nH]c2c([O-])cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc([O-])c5[nH]cc(C)c65)cc4c3)ccc2[nH]1,0.05,0.5,,1.7,1.6,815.7,13.0,8.0,185.4,6.0,5.9,5.9,812.20401870782
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)NC(N)=[NH2+],1.1,8.2,,2.3,2.2,320.37,7.0,3.0,118.0,4.0,0.4,0.24,321.1015878240901
Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)c[n-]1,0.15,0.48,0.03,5.2,5.4,612.64,15.0,5.0,208.7,9.0,-0.78,-3.9,610.1063842038201
Cc1cc(=O)n(-c2ccccc2)[nH]1,0.23,1.42,0.89,2.65,2.36,174.2,3.0,0.0,32.7,1.0,2.2,2.2,174.07931294
Cc1cc(=O)n(-c2ccccc2)n1C,0.77,0.64,0.93,20.0,12.0,188.23,3.0,0.0,23.5,1.0,0.19,0.19,188.094963004
Cc1cc(C)c2c(c1)[C@@H]([NH+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)[O-])CC1,1.82,0.84,0.001,36.15,51.94,638.65,8.0,1.0,87.4,7.0,7.5,5.2,638.2803937120001
Cc1cc(F)ccc1[C@H]1C[NH2+]CC[NH+]1C(=O)[NH+](C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,3.8,5.09,,12.8,10.03,491.44,4.0,1.0,35.6,3.0,4.7,4.3,494.20258928427
Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)[NH+]2C)no1,0.19,0.07,0.035,44.0,33.0,335.34,8.0,2.0,113.0,2.0,2.4,-0.77,336.06486796809
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.3,0.36,0.23,14.0,9.8,253.28,6.0,2.0,98.5,3.0,1.1,-0.56,253.052112212
Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[n-]1,5.1,18.4,,4.5,8.4,464.59,9.0,3.0,102.1,7.0,4.5,3.5,464.21067851600003
Cc1cc(OC[C@H](O)C[NH2+]C(C)C)c(C)c(C)c1[O-],3.6,16.2,,3.7,3.1,267.36,4.0,3.0,61.7,6.0,2.6,0.77,267.18344366
Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,0.25,0.13,,32.0,42.0,504.44,8.0,6.0,155.5,0.0,5.2,1.8,498.04085875946
Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c([O-])cc(CO)c8c1c2c(c34)c(c65)c78,0.56,0.62,,15.0,20.0,520.44,9.0,7.0,175.7,1.0,4.0,0.59,514.03577337946
Cc1cc2c(OCC(O)C[NH2+]C(C)C)cccc2[nH]1,2.17,5.83,0.51,6.21,4.61,262.35,4.0,3.0,57.3,6.0,2.1,0.37,263.17540439609
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)[NH+](C)C)cc1,0.54,4.3,0.08,2.1,1.7,307.39,4.0,0.0,37.6,3.0,3.0,3.0,308.17573874409
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,1.5,0.79,0.081,32.0,26.0,358.84,4.0,0.0,59.9,3.0,3.5,3.5,358.0542764
Cc1ccc(-n2ccnc2)cc1C(O)c1c(C)cc(C(=O)[O-])cc1C,0.37,2.91,,2.17,2.37,336.38,5.0,2.0,75.3,4.0,3.6,1.2,335.14011604791
Cc1ccc(-n2nccn2)c(C(=O)[NH+]2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,0.69,0.84,0.05,13.76,10.37,450.92,8.0,0.0,80.6,3.0,5.9,5.9,451.16437810809
Cc1ccc(C(=O)[NH+](CCC[NH3+])C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1,6.74,5.83,,19.0,16.3,503.66,7.0,1.0,94.1,9.0,3.6,1.1,505.25004920018
Cc1ccc(C(=O)c2cc([O-])c([O-])c([N+](=O)[O-])c2)cc1,0.12,1.9,0.0012,1.1,1.1,273.24,6.0,2.0,103.3,3.0,3.0,0.84,271.04916954782004
Cc1ccc(C(C[NH3+])CC(=O)[O-])cc1,0.65,1.7,0.69,6.36,5.24,193.24,3.0,2.0,63.3,4.0,1.1,-1.2,193.11027872
Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1,,42.0,,,2.5,281.35,4.0,2.0,47.9,4.0,2.9,2.5,281.152812228
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,3.9,3.3,0.05,20.0,22.0,493.6,8.0,2.0,86.3,7.0,4.4,3.3,495.2735615161801
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,0.16,0.06,0.01,44.4,,437.52,9.0,2.0,119.0,5.0,4.0,4.0,437.16339397600007
Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]N2C[C@H]3CCC[C@@H]3C2)cc1,0.43,0.41,0.03,17.5,16.4,323.41,6.0,2.0,78.5,3.0,1.7,0.2,321.11580962782006
Cc1ccc(S(=O)(=O)[N-]C(=O)[NH2+][C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1,0.27,0.34,,13.0,9.2,366.48,6.0,3.0,95.5,3.0,2.4,0.62,366.16132831199997
Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1,35.3,5.8,0.02,101.0,72.0,298.45,2.0,1.0,15.3,3.0,4.8,3.1,299.15764615609004
Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,1.19,2.74,0.01,7.25,10.3,444.52,5.0,4.0,90.1,5.0,3.3,3.3,444.1406731200001
Cc1ccc([O-])c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1,1.5,8.4,0.037,3.0,2.4,325.49,2.0,1.0,23.5,7.0,5.4,3.6,325.240564612
Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1,0.52,9.45,0.02,0.92,1.27,278.35,3.0,0.0,34.9,2.0,3.8,3.8,278.14191319599996
Cc1cccc(C)c1NC(=O)C(C)[NH3+],1.8,2.2,0.87,14.0,12.0,192.26,3.0,2.0,55.1,2.0,0.65,0.27,193.13353958409
Cc1cccc(C)c1NC(=O)C1CCCC[NH+]1C,0.95,6.8,0.3,2.5,2.0,246.35,3.0,1.0,32.3,2.0,2.5,2.0,247.18048977608998
Cc1cccc(C)c1NC(=O)NCCC[NH2+]C(C)C,1.4,4.5,0.86,5.2,5.0,263.38,4.0,3.0,53.2,6.0,2.3,0.31,264.20703887209
Cc1cccc(C)c1OCC(C)[NH3+],5.9,8.3,0.36,12.0,9.9,179.26,2.0,1.0,35.3,3.0,2.2,0.55,180.13829061609
Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-],0.3,3.7,0.1,1.3,3.3,506.77,7.0,3.0,108.4,7.0,4.6,1.5,504.02901264391
Cc1cccc(N2CC(CO)OC2=O)c1,1.5,11.0,0.49,2.3,1.6,207.23,4.0,1.0,49.8,2.0,1.9,1.9,207.089543276
Cc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)[NH2+]C(C)C)c1,0.21,0.53,0.01,6.6,5.1,348.42,7.0,3.0,100.2,5.0,2.9,0.095,348.1256115
Cc1cccc([C@H](C)c2c[n-]cn2)c1C,1.6,11.0,0.06,2.5,2.2,200.28,2.0,1.0,28.7,2.0,2.8,2.7,199.12407205991
Cc1ccccc1-c1cc(N2CC[NH+](C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,5.54,2.83,0.003,32.57,34.28,578.59,5.0,0.0,39.7,5.0,6.7,5.3,579.25530741609
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3cc(Cl)ccc32)c(C)c1,0.5,2.4,0.01,3.5,2.9,448.94,5.0,2.0,69.6,3.0,5.2,5.2,448.15537034
Cc1ccccc1OCC(O)C[NH2+]CCOc1ccc(C(N)=O)cc1,4.0,14.0,0.089,4.8,2.5,344.4,6.0,3.0,93.8,10.0,1.5,0.63,345.18088370009
Cc1ccccc1[NH+]1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2[NH2+]C1C,1.6,1.4,0.05,19.0,20.0,365.83,6.0,2.0,92.5,2.0,3.5,3.5,367.07464295618
Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc([O-])c(C(=O)[O-])c2)cc1,0.1,0.07,0.0019,23.8,16.0,408.43,7.0,3.0,116.6,8.0,4.1,0.52,406.06343970781995
Cc1ccnc2c1NC(=O)c1cccnc1[NH+]2C1CC1,1.3,0.3,0.32,81.0,53.0,266.3,5.0,1.0,58.1,1.0,1.3,1.1,267.12403752009
Cc1ccsc1C(=CCC[NH+]1CCCC(C(=O)[O-])C1)c1sccc1C,1.1,1.6,0.04,12.0,10.0,375.55,3.0,1.0,40.5,6.0,5.3,2.4,375.13267104
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[n-]c1=O,0.67,8.2,1.0,1.4,1.4,224.21,6.0,2.0,78.9,2.0,-0.71,-0.71,223.07243041191
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[n-]c1=O,1.8,25.0,0.8,1.2,1.3,267.24,9.0,2.0,127.6,3.0,-0.32,-0.32,266.08947744391
Cc1cn[n-]c1,0.35,0.73,,7.94,4.42,82.1,2.0,1.0,28.7,0.0,0.72,0.72,81.04582173991
Cc1cnc(C(=O)NC2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)[N-]S(=O)(=O)C3CC3)NC(=O)C3C[C@@H](Oc4nc5ccccc5c5ccccc45)C[NH+]3C2=O)cn1,1.37,5.74,0.022,3.96,8.71,765.88,14.0,3.0,189.6,7.0,5.3,2.3,765.294467716
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+]C3CCCCC3)cc2)cn1,0.16,0.56,0.02,4.8,3.3,445.54,9.0,3.0,130.1,7.0,2.1,0.0081,445.178375344
Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)[NH+]2C)s1,0.15,0.12,0.003,21.0,18.0,351.4,7.0,2.0,99.6,2.0,2.6,-0.7,352.04202434809
Cc1cnc(NCCC[NH+](C)C)c2c1[nH]c1ccc3cc([O-])ccc3c12,11.0,18.0,,11.0,19.0,348.44,5.0,3.0,64.2,5.0,3.8,-1.2,348.19501138799995
Cc1nc(=O)c(C#N)c(NCc2cccnc2)[n-]1,0.39,5.8,0.05,1.1,0.95,241.25,6.0,2.0,90.2,4.0,-0.75,-0.8,240.08908351991
Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)ccc2[n-]1,6.57,0.9,0.05,123.0,140.0,458.49,10.0,4.0,152.7,9.0,1.6,-3.4,455.10417606772995
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,9.7,2.8,0.01,57.4,78.9,325.77,3.0,0.0,30.7,3.0,4.0,4.0,325.078203316
Cc1nc(N[N-]C(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CC[NH+]3CCOCC3C2)n1,0.75,5.6,,2.2,4.2,479.55,11.0,3.0,123.2,8.0,-0.21,-1.2,479.265630788
Cc1nc2c([n-]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2,0.76,3.0,0.01,4.2,6.7,498.57,6.0,2.0,78.1,4.0,5.5,5.0,497.19829961990996
Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.1,5.4,0.1,3.4,3.2,410.48,6.0,0.0,62.2,4.0,3.1,2.6,411.21908077609
Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,,1.18,0.24,,24.6,426.48,7.0,1.0,84.7,4.0,1.5,0.94,427.21399539608996
Cc1nc2sccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1.41,0.51,0.008,46.1,40.0,477.57,4.0,0.0,35.9,5.0,5.7,4.9,478.17591631209
Cc1ncc(CO)c(CO)c1[O-],0.66,7.9,,1.38,0.98,282.29,7.0,4.0,119.8,3.0,-0.56,-0.57,168.06661675991
Cc1ncc([N+](=O)[O-])n1CC(O)C[NH+]1CCOCC1,0.75,1.6,,7.9,6.2,270.29,8.0,1.0,93.7,5.0,-0.81,-0.88,271.14008150809
Cc1ncc([N+](=O)[O-])n1CCO,0.4,0.85,0.96,7.8,7.1,171.15,6.0,1.0,83.9,3.0,-0.44,-0.44,171.064391148
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,1.16,1.08,0.88,18.1,12.0,219.63,6.0,1.0,81.2,4.0,0.23,0.22,219.04106886
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,1.1,5.3,0.017,3.5,3.1,325.77,3.0,0.0,30.2,1.0,3.1,3.1,325.07820331600004
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,1.8,5.8,0.27,5.2,3.4,293.36,4.0,0.0,39.8,2.0,2.1,1.0,293.152812228
Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,1.51,6.1,0.12,4.1,3.2,319.4,4.0,1.0,60.9,6.0,1.8,1.7,319.168462292
Cc1ncsc1CCCl,6.6,33.0,0.36,3.3,4.5,161.65,1.0,0.0,12.9,2.0,1.9,1.9,161.006597936
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,2.3,9.4,0.25,4.2,12.8,513.67,6.0,1.0,63.0,8.0,4.5,3.1,514.33519382409
Cc1nnc(SCC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)C(O)c4ccccc4)[C@H]3SC2)s1,0.13,2.6,,0.83,1.0,478.57,9.0,3.0,132.7,7.0,0.83,-2.2,478.043932676
Cc1nnc(SCC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,0.13,0.95,,2.3,1.91,548.44,10.0,2.0,134.5,7.0,0.66,-2.3,546.9612369399999
Cc1nnc(SCC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0.12,0.89,0.18,2.2,1.7,454.51,12.0,2.0,156.1,7.0,-1.2,-4.2,454.0300139280001
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.8,0.74,0.29,18.0,12.0,308.76,4.0,0.0,43.1,1.0,2.0,1.9,308.082874096
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.58,3.0,0.1,3.2,2.7,343.21,4.0,0.0,43.1,1.0,2.6,2.6,342.043901744
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,0.75,2.0,0.092,6.0,4.8,393.69,4.0,0.0,43.1,1.0,2.8,2.7,391.9498071
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.17,0.3,0.079,9.4,7.4,267.3,6.0,2.0,98.5,3.0,0.79,-1.6,267.067762276
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.11,2.0,0.033,0.92,0.88,470.33,8.0,2.0,113.0,4.0,3.3,0.023,469.026597004
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.19,2.4,0.043,1.3,1.4,453.87,8.0,2.0,113.0,4.0,2.8,-0.5,453.05614754399994
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0.75,1.4,0.02,9.4,7.4,314.36,5.0,1.0,86.5,3.0,2.5,2.5,314.07251330799994
Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(C)(C)S[C@H]12,0.19,6.3,0.07,0.5,0.7,401.44,8.0,2.0,113.0,4.0,2.1,-1.2,401.104541708
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,7.14,9.48,0.08,12.55,19.75,416.13,3.0,0.0,27.0,6.0,5.8,5.8,413.98602378799995
Clc1ccc2nsnc2c1NC1=[NH+]CCN1,2.4,11.0,0.7,3.6,2.4,253.71,5.0,2.0,62.2,2.0,1.4,-0.26,254.02617038808998
Clc1cccc(Cl)c1NC1=[NH+]CCN1,3.3,4.0,0.56,14.0,7.6,230.09,3.0,2.0,36.4,2.0,2.0,0.84,230.02462910008998
Clc1cccc(N2CC[NH2+]CC2)c1,2.5,6.1,,7.0,4.7,196.68,2.0,1.0,15.3,1.0,2.3,0.61,197.08400254808998
Cn1c(=N)c(NC(=O)NCC[NH3+])cn1CC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C(NOC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1,0.17,1.16,0.81,2.39,2.58,666.69,20.0,8.0,294.9,12.0,-4.7,-9.0,666.17509792
Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.63,1.4,0.64,7.5,4.9,194.19,6.0,0.0,58.4,0.0,0.078,0.078,194.08037556
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0.42,4.8,,1.5,1.7,254.24,8.0,2.0,98.9,3.0,-1.2,-1.2,254.101504928
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,1.03,6.83,,2.5,1.66,266.25,8.0,0.0,80.3,2.0,-0.36,-0.36,266.101504928
Cn1c(=O)c2nc[n-]c2n(C)c1=O,0.51,0.86,0.61,9.9,7.2,180.16,6.0,1.0,69.3,0.0,-0.22,-0.22,179.05744904391
Cn1c(CCCC(=O)[O-])nc2cc(N(CCCl)CCCl)ccc21,0.22,4.49,0.05,0.81,0.41,358.26,5.0,1.0,58.4,9.0,3.0,0.65,356.09380581990996
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21,0.85,1.93,0.65,7.4,7.3,471.51,10.0,4.0,150.2,11.0,0.25,-1.1,471.20188766
Cn1c(COP(=O)([NH2+]CCBr)[NH2+]CCBr)cnc1[N+](=O)[O-],0.64,14.8,,0.72,1.0,449.04,9.0,2.0,114.0,10.0,0.35,0.35,448.94521772618003
Cn1c(NCC[NH+](CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,1.96,20.89,0.09,1.56,1.52,405.45,10.0,2.0,122.6,11.0,1.2,0.5,406.20849541608993
Cn1cc(C(=O)C2CCc3[n-]cnc3C2)c2ccccc21,2.65,7.03,,6.28,4.94,279.34,4.0,1.0,50.7,2.0,2.4,0.85,278.12988571191
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)n(C)c1,0.27,0.0047,,960.0,730.0,1121.12,27.0,10.0,394.7,14.0,-2.0,-9.0,1116.11646801164
Cn1cc2c3c(cccc31)[C@H]1C[C@@H](CNC(=O)OCc3ccccc3)C[NH+](C)[C@@H]1C2,0.57,9.6,,1.0,0.93,403.52,5.0,1.0,46.5,5.0,3.9,3.4,404.23325362009
Cn1cc[n-]c1=S,0.86,3.7,,3.8,2.4,114.17,2.0,1.0,15.3,0.0,-0.12,-0.12,113.01789273991
Cn1cncc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,0.93,5.03,0.006,3.07,2.52,489.4,5.0,1.0,65.8,4.0,4.1,4.1,489.12434313609003
Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21,3.7,9.1,0.35,6.7,5.2,312.41,5.0,1.0,50.2,2.0,2.8,1.2,313.20228784009
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,0.91,1.19,0.11,12.64,10.16,370.34,9.0,1.0,106.3,4.0,2.0,2.0,370.11896656000005
Cn1nnc2c(C(N)=O)ncn2c1=O,0.5,3.6,,2.3,1.5,194.15,8.0,1.0,105.9,1.0,-1.1,-1.1,194.055223432
Cn1nnnc1SCC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C(NOCC(=O)[O-])c3cc[n-]n3)[C@H]2SC1,0.22,1.83,,1.8,1.33,523.5,16.0,4.0,217.9,10.0,-1.2,-7.5,521.05468297982
Cn1nnnc1SCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C(O)c3ccccc3)[C@H]2SC1,0.16,3.6,0.25,0.75,0.75,462.5,11.0,3.0,150.5,7.0,-0.37,-3.4,462.0780096759999
FC(F)(F)C(F)(F)C(F)(F)F,1.6,590.71,,0.05,0.02,188.02,0.0,0.0,0.0,0.0,2.5,2.5,187.98722576
Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1,18.0,18.0,0.06,17.0,13.0,329.37,4.0,1.0,39.7,4.0,3.8,1.5,330.14999817208997
N#CC(CC[NH+]1CCC(C(N)=O)([NH+]2CCCCC2)CC1)(c1ccccc1)c1ccccc1,4.7,7.8,0.061,10.0,8.0,430.59,5.0,1.0,73.4,8.0,3.9,3.2,432.28781461218
N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,0.21,1.88,,1.83,1.23,457.43,12.0,7.0,202.3,8.0,-3.8,-3.8,457.15841068399993
N#C[C@H]1CC2C[C@H]2[NH+]1C(=O)C([NH3+])C12CC3CC(CC(O)(C3)C1)C2,1.8,7.1,1.0,4.1,7.5,315.41,5.0,2.0,90.4,3.0,0.086,0.077,317.20922994418
N#C[C@H]1CCC[NH+]1C(=O)C[NH2+]C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2,1.03,9.9,0.885123618,1.74,1.67,303.4,5.0,2.0,76.4,5.0,0.17,-1.5,305.20922994418
N#C[NH3+],0.78,17.0,,0.8,0.43,42.04,2.0,1.0,49.8,0.0,-0.82,-0.82,43.02907451608999
N#Cc1c(N2C[C@@H]3[NH2+]CCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,1.42,5.75,0.75,4.11,13.42,398.39,8.0,2.0,107.6,4.0,1.1,-1.9,398.139033308
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1.9,0.57,0.41,59.0,45.0,285.3,5.0,0.0,78.3,5.0,2.1,2.1,285.101445352
N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,0.8,3.2,,4.2,2.6,405.88,6.0,0.0,65.2,6.0,2.6,2.6,406.14291439209
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,4.85,3.76,0.03,21.47,15.66,441.52,7.0,2.0,102.6,8.0,4.0,3.0,442.22375155608995
N#Cc1ccc2c(c1)C[NH+](S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[n-]1,0.84,9.6,0.01,1.4,1.6,489.61,7.0,1.0,93.1,7.0,3.6,3.5,489.1293169760001
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,1.36,0.1,0.05,229.4,183.0,349.38,4.0,0.0,58.7,4.0,3.1,3.1,349.1215121
N/N=c1\[n-]ncc2ccccc12,1.5,85.0,0.12,0.29,1.0,160.18,4.0,2.0,62.8,0.0,2.4,-1.1,159.06761980391
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+](CCc2ccc3c(c2)CCO3)C1,2.6,12.0,0.02,3.6,3.6,426.55,4.0,1.0,55.6,7.0,3.8,2.5,427.23800465209
NC(=O)C1CC[C@@H]2C[NH+]1C(=O)N2OS(=O)(=O)[O-],0.24,2.76,0.93,1.4,1.7,265.24,9.0,2.0,130.2,3.0,-2.1,-5.6,265.03685607200003
NC(=O)C[NH+]1CC(O)CC1=O,0.55,1.8,,4.9,7.5,158.16,5.0,2.0,83.6,2.0,-2.5,-2.5,159.07641863209
NC(=O)N1c2ccccc2CC(O)c2ccccc21,0.72,0.88,0.7,13.6,9.8,254.28,4.0,2.0,66.6,0.0,1.9,1.9,254.105527688
NC(=O)OC[C@@H]1C(=NC(=O)C(NOCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0.18,1.5,0.72,2.0,1.6,466.4,16.0,5.0,253.9,10.0,-2.8,-8.0,464.0067297438201
NC(=O)[NH+]1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21,0.11,0.058,0.01,31.6,22.7,320.75,5.0,2.0,83.6,1.0,2.1,0.95,321.00951728009
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1,0.29,1.96,,2.47,1.64,532.55,12.0,3.0,190.9,8.0,-3.7,-6.1,532.0722556
NC(=O)c1cccc(N)c1,1.9,7.9,,4.0,5.0,136.15,3.0,2.0,69.1,1.0,-0.11,-0.11,136.063662876
NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,1.1,2.4,0.47,7.6,5.9,260.27,7.0,4.0,125.9,3.0,-1.8,-1.8,260.046692484
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,14.0,5.2,1.0,45.0,45.0,244.2,9.0,4.0,143.7,3.0,-2.8,-2.8,244.080769484
NC(=[NH2+])N/N=C1\CCc2c(C(N)=[NH2+])cccc21,20.0,3.2,,104.1,65.4,230.27,6.0,5.0,124.1,3.0,-0.14,-5.0,232.14254735217997
NC(=[NH2+])N1CCC[C@@H](CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)[NH+](CC(=O)[O-])C2CC2)C1,0.36,6.4,0.55,0.94,1.9,558.65,12.0,5.0,186.0,12.0,0.68,-1.6,559.2333302600899
NC(=[NH2+])N=c1[nH]c(CSCCC(=[NH2+])NS(N)(=O)=O)cs1,1.2,6.6,0.84,3.0,2.8,337.45,9.0,6.0,170.8,9.0,-1.3,-1.4,339.05948862417995
NC(=[NH2+])NC(=O)Cc1c(Cl)cccc1Cl,5.6,4.5,0.28,22.0,15.0,246.09,4.0,3.0,79.0,3.0,1.3,0.17,246.01954372008998
NC(=[NH2+])NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1,1.7,21.0,0.34,1.3,2.0,320.35,7.0,3.0,109.7,4.0,1.0,1.0,321.14583558409004
NC(=[NH2+])NC(CS)C(=O)[O-],0.25,2.88,,1.39,1.34,163.2,5.0,4.0,99.2,4.0,-1.1,-3.4,163.041547528
NC(=[NH2+])NCCCC(NC(=O)C1CCC[NH+]1C(=O)C1CSSCCC(=O)NC(Cc2ccc([O-])cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.3,1.4,,3.6,3.0,1069.22,26.0,14.0,435.4,20.0,-4.9,-8.4,1069.43423194009
NC(=[NH2+])NCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCC[NH+]2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O,0.42,2.88,,2.45,2.12,817.94,20.0,11.0,323.9,10.0,-3.7,-6.0,818.30724053609
NC(=[NH2+])NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCC[NH+]2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O,0.17,1.2,0.75,2.4,4.2,831.96,20.0,11.0,323.9,11.0,-3.2,-5.5,832.3228906000901
NC(=[NH2+])NCCCNC(=O)C1CCCC[NH+]1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],0.26,6.1,0.76,0.71,1.0,438.56,10.0,6.0,160.6,12.0,-0.46,-3.4,440.31000660018
NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1,5.71,81.96,,1.15,1.84,347.37,7.0,5.0,138.1,6.0,1.9,-3.2,349.15277768818004
NC(=[NH2+])c1ccc(C(=O)NC(Cc2ccc([O-])cc2)C(=O)[NH+]2CCC(OCC(=O)[O-])CC2)cc1,0.29,1.9,0.94,2.5,2.1,468.5,10.0,5.0,166.0,9.0,0.93,-0.3,468.20088461599994
NC(=[NH2+])c1ccc(CNC(=O)C2CC[NH+]2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,0.23,1.9,0.93,2.0,1.6,429.51,9.0,5.0,148.6,9.0,-0.76,-2.6,431.2521573761799
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,53.0,74.0,0.09,12.0,25.0,340.42,6.0,4.0,118.2,10.0,2.5,-1.2,342.20447891218
NC(O)=NO,0.52,1.5,1.0,4.8,3.4,76.05,4.0,3.0,75.3,0.0,-1.5,-1.5,76.027277368
NN=c1cc2c(n[n-]1)CC[NH+](C(=O)c1ccccc1)C2,2.2,13.0,,2.7,5.6,269.3,6.0,2.0,83.1,1.0,1.9,1.9,269.1276601
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c([NH2+][C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,3.02,8.1,,6.21,5.62,443.52,9.0,3.0,132.4,6.0,2.5,2.5,444.17000173209
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,0.12,1.6,0.012,1.3,2.5,330.74,7.0,3.0,122.9,5.0,1.8,-1.4,329.00044367991
NS(=O)(=O)c1cc(C(=O)[O-])cc(N2CCCC2)c1Oc1ccccc1,0.17,3.1,0.058,0.91,1.3,362.4,7.0,2.0,109.9,5.0,2.8,0.078,361.08636622391003
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,3.9,1.5,0.24,43.0,36.0,338.77,6.0,3.0,109.5,2.0,0.85,0.84,338.012805512
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,2.2,9.7,,3.8,5.2,331.29,7.0,3.0,118.4,1.0,0.047,0.032,330.990832396
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1,0.68,0.72,0.001,16.9,20.3,385.85,7.0,3.0,122.1,4.0,1.3,1.0,384.995775544
N[N-]C(=O)c1ccncc1,0.82,7.4,1.0,1.8,1.0,137.14,4.0,2.0,68.0,1.0,-1.0,-1.0,136.05163539191
Nc1[n-]c(=O)ncc1F,0.68,2.0,1.0,5.7,4.2,129.09,4.0,2.0,67.5,0.0,-2.3,-2.3,128.02656351591
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,0.11,1.3,0.0011,1.5,2.6,334.16,4.0,2.0,80.4,4.0,3.3,0.33,331.99277889191006
Nc1c2c(nc3ccccc13)CCCC2,11.0,56.0,0.25,3.3,3.3,198.26,2.0,1.0,38.9,0.0,3.3,0.83,198.115698448
Nc1cc(-c2ccncc2)c[n-]c1=O,1.3,8.9,0.89,2.4,2.0,187.2,4.0,2.0,68.0,1.0,-0.67,-0.73,186.06728545591
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.9,11.5,1.0,1.3,1.5,209.25,6.0,2.0,91.1,1.0,0.9,0.9,209.12766009999999
Nc1cc(OCC2CC2)c(C(=O)NC2C[NH+]3CCC2CC3)cc1Cl,3.9,5.2,,12.3,13.5,349.86,5.0,2.0,67.6,5.0,2.5,0.83,350.16298114009004
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0.29,0.55,0.44,8.8,7.0,250.28,6.0,2.0,98.0,3.0,0.11,-0.75,250.05244656
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.83,0.48,0.25,29.0,22.0,248.3,4.0,2.0,86.2,2.0,0.97,0.97,248.061948624
Nc1ccc([O-])c(C(=O)[O-])c1,0.33,9.3,0.39,0.59,0.61,153.14,4.0,3.0,83.6,1.0,0.67,-2.6,151.02804017982
Nc1cccnc1C=N[NH2+]C([NH3+])=S,0.41,2.65,,2.6,1.9,195.24,5.0,3.0,89.3,3.0,0.048,0.041,197.07241919217998
Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1,0.49,2.5,1.0,3.3,2.6,279.19,9.0,4.0,145.7,6.0,-3.2,-8.4,277.04746889382005
Nc1ccn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,,3.61,,,,239.23,7.0,4.0,121.6,2.0,-2.9,-2.9,239.090605896
Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1,1.0,2.4,,6.9,82.0,213.19,7.0,2.0,97.4,2.0,-1.9,-1.9,213.074955832
Nc1ccn([C@@H]2CO[C@H](CO)S2)c(=O)n1,0.84,3.9,,3.6,8.92,229.26,6.0,2.0,90.4,2.0,-1.9,-1.9,229.052112212
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,1.3,4.8,0.94,4.4,9.1,229.26,6.0,2.0,88.1,2.0,-1.0,-1.0,229.052112212
Nc1ccn([C@@H]2O[C@H](CO)C[C@@H]2F)c(=O)n1,0.7,6.1,1.0,1.9,1.8,229.21,6.0,2.0,90.4,2.0,-1.2,-1.2,229.086269464
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,1.5,32.0,1.0,0.81,1.0,263.2,7.0,3.0,108.4,2.0,-1.9,-1.9,263.071762272
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.67,41.67,0.87,0.28,0.17,243.22,8.0,4.0,128.6,6.0,-3.0,-3.0,243.085520516
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.54,5.6,0.96,1.6,1.2,211.22,6.0,2.0,88.1,2.0,-0.96,-0.96,211.095691276
Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1,1.18,3.0,,6.5,19.2,229.26,6.0,2.0,90.4,2.0,-1.9,-1.9,229.052112212
Nc1ccncc1,2.6,9.3,1.0,4.7,3.6,94.11,2.0,1.0,38.9,0.0,-0.12,-1.4,94.053098192
Nc1n[n+]([O-])c2ccccc2[n+]1[O-],0.56,8.9,0.81,1.0,0.78,178.15,6.0,1.0,92.8,0.0,-1.7,-1.7,178.049075432
Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,0.35,2.33,0.16,2.5,2.1,440.76,8.0,3.0,121.7,3.0,2.5,-0.0083,439.04264075191
Nc1nc(=O)c2c([n-]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)[NH+]2C=O,0.25,5.8,0.087,0.8,1.3,473.44,14.0,7.0,215.6,9.0,-2.1,-7.6,471.1513431718199
Nc1nc(=O)c2c([n-]1)NC[C@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)[NH+]2C=O,0.27,4.1,,1.1,1.1,473.44,14.0,7.0,219.8,9.0,-2.0,-7.7,471.1513431718199
Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,9.7,52.0,0.5,3.1,2.6,441.4,13.0,6.0,213.3,9.0,-1.3,-8.6,438.11785197173
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[n-]1,1.1,8.4,0.84,2.4,2.1,253.26,8.0,4.0,125.8,5.0,-1.6,-1.6,252.11021288791
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0.91,5.09,,2.98,0.78,245.21,7.0,3.0,110.6,2.0,-2.0,-2.0,245.081184084
Nc1nc(C(=NO)C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(C=C4CC[NH+](CC(F)(F)F)C4=O)CS[C@H]23)cs1,0.11,0.38,0.043,4.8,3.8,546.5,12.0,4.0,178.5,9.0,0.36,-2.6,547.06758537609
Nc1nc(C(=NO)C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(C=C4CC[NH+]([C@@H]5CC[NH2+]C5)C4=O)CS[C@H]23)ns1,0.27,1.5,0.62,3.0,3.3,534.57,14.0,5.0,203.4,6.0,-1.5,-4.0,536.12492532818
Nc1nc(CC(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cs1,23.8,13.6,0.29,29.3,50.0,396.51,6.0,4.0,100.3,9.0,1.8,0.34,397.16927346009004
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,1.75,7.7,0.53,3.8,4.0,303.68,8.0,3.0,119.3,2.0,-0.77,-0.77,303.053445112
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,7.7,14.0,0.79,9.2,16.0,285.69,8.0,3.0,119.3,2.0,-0.56,-0.56,285.06286692399993
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,2.2,3.2,0.76,12.0,11.0,285.23,9.0,4.0,139.5,2.0,-1.8,-1.8,285.08733208399997
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,13.0,63.0,0.42,3.4,4.3,253.26,7.0,3.0,129.6,1.0,1.1,1.1,253.10759335199998
Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.4,35.8,,0.19,0.21,391.42,11.0,5.0,163.9,5.0,-0.18,-0.18,391.19680227999993
Nc1nc(OCc2cc(Br)cs2)c2[n-]cnc2n1,,21.55,,,2.92,326.17,6.0,2.0,89.7,3.0,2.2,2.2,323.9560165239101
Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,0.84,13.0,0.5,1.1,1.0,286.33,7.0,3.0,101.9,4.0,0.99,0.99,287.16148564809004
Nc1nc2[n-]cnc2c(=S)[n-]1,2.89,15.4,,3.13,24.35,167.19,5.0,3.0,83.4,0.0,-1.2,-4.7,165.01201325582
Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[n-]1,0.15,1.3,0.19,1.92,1.85,427.41,11.0,6.0,191.3,9.0,-0.03,-5.6,424.1273540357299
Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[n-]1,1.2,6.2,0.86,3.2,3.0,241.25,6.0,3.0,100.5,2.0,-0.38,-0.38,240.08908351991
Nc1nc2c(ncn2COC(CO)CO)c(=O)[n-]1,1.0,4.6,0.99,3.7,3.7,255.23,9.0,4.0,135.0,5.0,-2.6,-2.6,254.08947744391
Nc1nc2c(ncn2COCCO)c(=O)[n-]1,0.71,4.7,0.85,2.5,2.5,225.2,8.0,3.0,114.8,4.0,-1.7,-1.8,224.07891275991
Nc1nc2ccc(OC(F)(F)F)cc2s1,3.5,11.3,0.04,5.2,,234.2,3.0,1.0,48.1,1.0,3.1,3.1,234.00746844
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0.47,35.0,,0.22,0.36,244.2,9.0,4.0,141.0,2.0,-3.0,-3.0,244.080769484
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,4.6,130.0,1.0,0.59,0.58,228.21,8.0,3.0,120.7,2.0,-2.0,-2.0,228.085854864
Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],0.42,3.7,0.96,1.9,1.6,273.19,9.0,3.0,136.4,5.0,-1.6,-6.8,271.04813758982
O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](OC(=O)/C=C/c2ccc([O-])c([O-])c2)[C@H]1O,4.82,75.81,,1.05,3.17,516.45,12.0,7.0,211.3,9.0,2.6,-1.1,511.0903939475499
O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc([O-])c([O-])c2)(C(=O)[O-])C[C@@H](O)[C@H]1O,0.79,8.7,,1.5,1.37,516.45,12.0,7.0,211.3,9.0,2.1,-1.6,511.0903939475499
O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]1OC(=O)/C=C/c1ccc([O-])c([O-])c1,0.63,34.58,,0.3,0.57,516.45,12.0,7.0,211.3,9.0,2.6,-1.0,511.0903939475499
O=C(/C=C/c1ccc([O-])c2c1C(C(=O)OC(Cc1ccc([O-])c([O-])c1)C(=O)[O-])[C@@H](c1ccc([O-])c([O-])c1)O2)OC(Cc1ccc([O-])c([O-])c1)C(=O)[O-],0.14,7.17,0.08,0.42,0.29,718.61,16.0,9.0,278.0,14.0,3.7,-3.1,709.0878968111898
O=C(/C=C/c1ccc([O-])cc1)C1=C([O-])[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,0.2,1.0,0.22,3.6,2.9,612.53,16.0,12.0,295.4,7.0,-0.48,-0.51,609.1472055877299
O=C(/C=C/c1ccccc1)NCCO,0.11,0.99,,1.93,1.35,191.23,3.0,2.0,49.3,4.0,0.86,0.86,191.094628656
O=C(C=Cc1c(C(=O)[O-])[n-]c2cc(Cl)cc(Cl)c12)Nc1ccccc1,0.12,0.089,0.002,22.47,,375.21,5.0,3.0,82.2,5.0,4.6,1.8,372.00794469982003
O=C(CCCCCCC(O)=NO)Nc1ccccc1,0.5,28.0,0.29,0.3,0.76,264.32,5.0,3.0,78.4,8.0,1.6,1.6,264.1473925
O=C(CCC[NH+]1CC=C(n2c(=O)[n-]c3ccccc32)CC1)c1ccc(F)cc1,1.41,8.92,,2.73,1.9,379.43,5.0,1.0,58.1,6.0,3.0,0.54,379.16960516399996
O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,17.0,7.8,0.08,36.0,35.0,375.86,3.0,1.0,40.5,6.0,4.3,3.3,376.14741132809
O=C(CCC[NH+]1CCC(n2c(=O)[n-]c3ccccc32)CC1)c1ccc(F)cc1,3.8,8.3,,7.5,5.8,381.44,5.0,1.0,52.6,6.0,3.7,2.9,381.18525522799996
O=C(Cc1cccs1)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,0.46,3.3,0.8,2.3,1.5,415.49,7.0,1.0,93.4,6.0,-1.5,-0.53,416.07332447609
O=C(Cn1ccnc1[N+](=O)[O-])NCC(O)C(F)(F)F,0.69,3.0,,3.86,3.45,282.18,8.0,2.0,110.3,5.0,-0.68,-0.68,282.057589428
O=C(Cn1cnnn1)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12,,5.37,,,0.64,440.48,12.0,2.0,156.1,7.0,-1.8,-4.8,440.0143638640001
O=C(NC1CC[C@@H](c2cccc(F)c2F)C[NH+](CC(F)(F)F)C1=O)[NH+]1CCC(n2c(=O)[n-]c3ncccc32)CC1,0.86,5.8,,2.5,8.2,566.52,9.0,2.0,103.3,4.0,3.5,-0.022,567.2137562760901
O=C(NC1CC[NH+](CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,16.3,8.7,0.002,31.2,39.7,693.72,5.0,2.0,61.4,10.0,8.7,7.5,694.2862731960901
O=C(NC1CC[NH+](CCc2c[nH]c3ccccc23)CC1)c1ccccc1,4.9,20.0,0.15,4.1,4.3,347.45,4.0,2.0,48.1,5.0,3.8,3.3,348.20703887209
O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,6.1,4.9,0.52,21.0,12.0,414.34,5.0,2.0,59.6,7.0,3.1,1.6,415.14508827209
O=C(NCCN1CC[NH+]=C1c1ccncc1)Nc1ccc(C(=O)[O-])cc1,0.35,1.67,,3.52,4.9,353.38,8.0,3.0,106.9,6.0,1.5,-0.84,353.14878946799996
O=C(NCCO[N+](=O)[O-])c1cccnc1,1.4,8.9,0.76,2.7,3.6,211.17,7.0,1.0,94.4,5.0,0.53,0.53,211.059305768
O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,4.1,8.34,,8.19,19.44,550.63,10.0,2.0,109.6,7.0,3.6,3.4,551.1442186480901
O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1,1.1,10.0,0.77,1.8,1.5,268.74,4.0,1.0,41.6,4.0,1.4,1.3,269.10513191609
O=C(NCC[NH2+]CC(O)COc1ccc([O-])cc1)[NH+]1CCOCC1,0.64,3.0,0.97,3.6,7.7,339.39,8.0,4.0,103.3,8.0,-0.65,-1.1,340.18669735208994
O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,1.8,8.71,,3.55,4.59,431.2,6.0,4.0,94.5,6.0,2.0,2.0,431.01421756
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,0.7,2.4,0.06,4.9,7.0,435.88,8.0,1.0,88.2,5.0,2.6,2.6,435.0655693559999
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.94,2.4,0.34,6.5,4.6,323.13,7.0,3.0,115.4,6.0,0.54,0.54,322.01232684400003
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,1.92,2.2,0.01,14.5,15.1,403.21,5.0,1.0,60.4,7.0,3.5,3.5,402.03495410799997
O=C(O[C@H]1CC2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,5.1,13.9,0.33,6.1,5.0,392.51,4.0,1.0,46.5,5.0,0.83,0.83,392.22202024009
O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[NH+]2CC3=O)c1c[nH]c2ccccc12,2.0,180.0,0.49,0.19,0.13,324.37,5.0,1.0,62.4,3.0,3.3,2.4,325.15466895209
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,4.3,48.5,,1.76,,484.65,5.0,1.0,55.8,10.0,1.7,1.7,484.16107686008996
O=C(O[C@H]1C[NH+]2CCC1CC2)[NH+]1CCc2ccccc2[C@@H]1c1ccccc1,8.2,2.1,0.02,65.0,52.0,362.46,4.0,0.0,32.8,3.0,4.4,3.3,364.21398097618
O=C([O-])C(CCc1ccccc1)[NH2+]C1CCC[NH+]2CCCC(C(=O)[O-])[NH+]2C1=O,3.7,2.1,,29.5,50.6,389.45,8.0,3.0,110.2,7.0,0.35,-5.4,390.20234741608994
O=C([O-])C(Cl)Cl,0.19,5.3,,0.6,0.65,128.94,2.0,1.0,37.3,1.0,0.9,-2.5,126.93590821191
O=C([O-])C(O)Cc1ccc([O-])c([O-])c1,0.38,17.75,,0.53,0.37,198.17,5.0,4.0,98.0,3.0,0.19,-3.0,195.03099406373
O=C([O-])C1/C(=C/CO)O[C@@H]2CC(=O)[NH+]12,0.22,3.1,0.91,1.0,0.9,199.16,6.0,2.0,87.1,2.0,-1.2,-4.6,199.048072388
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=O)C(O)c3ccccc3)C(=O)[NH+]12,0.14,0.38,0.02,5.8,5.1,542.57,14.0,4.0,204.9,9.0,-1.5,-6.7,541.02754808391
O=C([O-])C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CSC2C(NC(=O)C(NC(=O)c3[n-]cnc3C(=O)[O-])c3ccccc3)C(=O)[NH+]12,0.21,1.7,,2.1,1.8,671.68,16.0,6.0,240.0,15.0,-3.5,-9.0,668.1006301278201
O=C([O-])C1C[C@@H](C2CCCCC2)C[NH+]1C(=O)CP(=O)([O-])CCCCc1ccccc1,0.13,0.32,0.006,6.8,9.4,435.49,6.0,2.0,94.9,9.0,4.2,-1.0,434.21018336591
O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,0.2,1.1,,3.0,2.4,314.72,5.0,2.0,78.8,2.0,2.4,-0.91,313.03854343991003
O=C([O-])C1O[C@@H](Oc2cc3oc(-c4ccc([O-])cc4)cc(=O)c3c([O-])c2[O-])[C@H](O)[C@@H](O)[C@@H]1O,0.88,46.58,0.1,0.31,1.18,462.36,12.0,7.0,207.6,4.0,0.29,-4.5,458.05072020763987
O=C([O-])CC(NC(=O)CP(=O)([O-])[O-])C(=O)[O-],0.33,1.22,,4.51,4.78,255.12,9.0,5.0,161.2,10.0,-2.8,-9.0,250.98529710164004
O=C([O-])CCCCON=C(c1cccnc1)c1cccc(C(F)(F)F)c1,0.43,1.05,0.033,6.8,7.54,366.33,5.0,1.0,71.8,9.0,3.5,0.95,365.11185061191
O=C([O-])CCCC[C@@H]1CCSS1,0.1,11.5,,0.14,0.21,206.33,2.0,1.0,37.3,5.0,2.4,0.038,205.03624523591
O=C([O-])CCCC[C@H]1CCSS1,0.11,13.4,,0.13,0.21,206.33,2.0,1.0,37.3,5.0,2.4,0.038,205.03624523591
O=C([O-])CCCC[NH+](CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1,0.24,9.0,,0.44,0.25,565.7,6.0,2.0,87.1,19.0,7.4,2.5,564.27554689591
O=C([O-])CCCSCC[NH+]1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1,0.48,15.79,,0.51,0.38,395.49,5.0,2.0,77.8,11.0,2.2,-0.44,395.156657532
O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1,0.26,2.8,0.01,1.5,1.1,304.21,3.0,1.0,40.5,9.0,3.8,1.2,302.07200775590996
O=C([O-])CCNC(=O)c1ccccc1,0.28,9.2,0.17,0.51,0.59,193.2,4.0,2.0,66.4,4.0,0.56,-2.5,192.06661675991
O=C([O-])CO,0.67,4.05,0.84,2.75,2.1,285.14,4.0,1.0,61.5,0.0,,,75.00876753591
O=C([O-])CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,0.29,1.43,0.02,3.33,5.0,404.28,5.0,1.0,68.0,5.0,2.4,-0.86,401.99173333591
O=C([O-])C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,0.29,2.94,0.67,1.64,1.34,297.14,6.0,3.0,95.9,5.0,0.36,-2.1,296.07694755990997
O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0.9,5.85,0.005,2.7,4.6,421.46,5.0,3.0,90.6,8.0,3.9,0.54,420.16166001591006
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,0.22,3.5,0.005,1.0,1.4,296.15,3.0,2.0,49.3,4.0,4.0,1.1,294.00940749990997
O=C([O-])Cn1c(=O)c(=O)[n-]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21,0.19,5.3,,0.6,0.78,331.24,11.0,2.0,150.4,4.0,-0.45,-3.8,329.04073010382007
O=C([O-])P(=O)(O)O,0.5,2.1,0.85,4.0,4.7,126.01,5.0,3.0,94.8,1.0,-1.2,-7.6,124.96453337391
O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1[O-],0.097,0.1,0.0016,14.0,10.0,250.2,3.0,2.0,57.5,2.0,3.7,0.31,248.02959765182
O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],0.11,0.26,0.004,6.8,7.6,398.39,9.0,3.0,141.3,6.0,3.6,0.17,396.05393764382
O=C([O-])c1cc(N=Nc2ccc([O-])c(C(=O)[O-])c2)ccc1[O-],0.07,1.2,0.01,0.97,0.9,302.24,8.0,4.0,139.8,4.0,3.2,-3.6,298.02478023164
O=C([O-])c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,0.2,0.84,0.004,4.07,4.05,373.36,7.0,3.0,108.5,7.0,4.5,1.3,370.08442660373
O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1,0.77,2.0,,6.4,8.15,406.23,4.0,1.0,59.4,6.0,6.0,3.2,404.02620043591
O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,2.1,8.3,0.7,4.2,3.8,331.34,6.0,2.0,72.9,3.0,1.8,-0.63,331.13321965599994
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)[NH+]1CC(O)([C@@H]2CCCC[NH2+]2)C1,15.4,2.8,0.05,96.6,68.8,531.31,5.0,3.0,64.6,4.0,3.7,3.0,533.07761247618
O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[n-]c3ccccc3c2=O)CC1,3.9,6.7,0.055,9.7,12.0,395.43,6.0,1.0,69.7,5.0,3.5,2.8,395.16451978399994
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc([O-])ccc12,7.5,10.8,0.05,11.6,12.1,473.58,5.0,2.0,70.0,7.0,6.4,4.3,472.15880289190994
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],0.11,0.35,0.0068,5.2,5.1,255.27,4.0,1.0,59.3,3.0,2.5,-0.76,254.08226682391
O=C1CCC(C(=O)[NH+]2CSCC2C(=O)[O-])N1,0.31,1.16,0.96,4.5,3.8,244.27,6.0,2.0,86.7,2.0,-1.2,-4.6,244.051777864
O=C1CCC([NH+]2C(=O)c3ccccc3C2=O)C(=O)N1,0.95,3.4,0.4,4.3,4.7,258.23,6.0,1.0,83.5,1.0,0.87,0.58,259.07133325209
O=C1CCC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](C[NH+]12)[C@@H]34,0.61,7.66,,1.33,1.69,264.36,4.0,0.0,43.4,0.0,0.87,0.87,266.19833091218
O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)C1O5,7.6,57.0,0.79,2.2,1.9,341.4,5.0,2.0,70.0,2.0,1.3,1.0,341.162708216
O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,4.9,0.83,0.01,98.0,75.0,448.39,5.0,1.0,44.8,7.0,5.2,4.7,448.15530891609
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0.45,0.12,0.03,63.0,46.0,270.71,3.0,1.0,41.5,1.0,3.0,3.0,270.05599065200005
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,1.7,0.86,0.13,33.0,26.0,281.27,6.0,1.0,87.3,2.0,2.1,2.1,281.080041212
O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1,0.089,0.05,,28.31,14.88,349.61,3.0,1.0,41.5,1.0,3.8,3.8,347.96650272
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,2.2,0.17,0.051,220.0,200.0,305.16,3.0,1.0,41.5,1.0,3.6,3.6,304.0170183
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,2.9,0.88,0.15,55.0,38.0,315.71,6.0,1.0,87.3,2.0,2.7,2.7,315.04106886
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,0.85,0.51,0.48,28.0,21.0,316.15,4.0,1.0,54.3,1.0,2.0,2.0,315.00072404
O=C1C[C@@H](c2ccccc2)Oc2cc([O-])cc([O-])c21,0.8,27.0,,0.47,0.7,256.25,4.0,2.0,66.8,1.0,2.5,2.3,254.05900595982
O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,0.59,1.1,0.04,8.9,6.7,286.71,4.0,2.0,61.7,1.0,2.3,2.3,286.050905272
O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O,1.3,1.0,0.09,22.0,17.0,321.16,4.0,2.0,61.7,1.0,2.9,2.9,320.01193292
O=C1NC(=O)C(c2cn3ccccc3n2)=C1C1=C[NH+]2CC[NH+](C(=O)[NH+]3CCCCC3)C[C@@H]3C=C(F)C=C1[C@H]32,1.2,10.3,0.02,1.9,2.7,514.55,9.0,1.0,90.3,2.0,3.5,3.5,517.23469630027
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)[NH+]1COP(=O)([O-])[O-],0.06,3.5,0.05,0.17,0.16,362.27,8.0,3.0,116.2,5.0,1.7,-3.3,361.0594963779099
O=C1NCC2(CC[NH+](CCc3ccccc3)CC2)O1,3.0,2.6,,19.0,14.0,260.33,4.0,1.0,41.6,3.0,2.0,0.16,261.15975433209
O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,0.14,1.3,0.11,1.8,1.6,332.31,5.0,2.0,76.0,0.0,3.9,3.9,330.05392057982004
O=C1O[C@H]([C@@H](O)CO)C([O-])C1=O,0.35,1.05,0.26,5.5,11.4,176.12,6.0,4.0,107.2,2.0,-3.0,-5.5,175.02481152391002
O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,0.43,0.37,0.13,17.6,16.8,252.27,4.0,2.0,58.2,2.0,1.7,1.6,251.08260117191
O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,12.0,7.9,0.25,25.0,53.0,444.48,10.0,8.0,163.2,12.0,-0.37,-3.2,444.200884616
O=C1c2c(c3c4ccc([O-])cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc([O-])ccc4c23)C(=O)[NH+]1[NH2+]C(CO)CO,1.45,25.3,,0.95,4.01,608.55,15.0,10.0,241.2,6.0,-2.3,-2.8,608.1754577160001
O=C1c2ccc3ccccc3c2C(=O)[NH+]1CC[NH2+]CCC[NH2+]CC[NH+]1C(=O)c2ccc3ccccc3c2C1=O,12.0,5.7,,35.2,52.6,520.58,8.0,2.0,98.8,10.0,3.7,2.9,524.24016118436
O=C1c2cccc3c2[C@H](CCC3)C[NH+]1[C@@H]1C[NH+]2CCC1CC2,6.3,2.6,0.38,40.0,39.0,296.41,3.0,0.0,23.5,1.0,2.9,1.9,298.20341629217995
O=C1c2ccccc2OC[NH+]1CCO[N+](=O)[O-],0.68,29.59,,0.38,0.38,238.2,7.0,0.0,84.6,4.0,1.8,1.8,239.06624787209
O=C1c2ccccc2S(=O)(=O)[NH+]1CCCC[NH2+]C[C@H]1CCc2ccccc2O1,0.21,2.2,,1.6,1.2,400.49,6.0,1.0,75.7,7.0,3.9,3.5,402.16023115217996
O=NNc1cnccn1,0.31,15.13,,0.29,0.38,124.1,5.0,1.0,67.2,2.0,0.22,0.22,124.038510748
O=N[NH+](CCCl)C(=O)NCCCl,1.2,78.0,0.23,0.26,0.37,214.05,5.0,1.0,61.8,5.0,1.4,1.4,214.01445834009
O=P([NH2+]CCCl)([NH2+]CCCl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.24,1.6,0.71,2.49,2.37,383.16,9.0,6.0,140.5,9.0,-2.3,-2.3,384.06089590617995
O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])[O-],0.88,1.6,0.64,9.2,43.2,244.89,6.0,4.0,115.1,2.0,-1.2,-7.5,239.85691065964002
O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-],6.3,1.5,0.76,70.0,200.0,283.11,8.0,5.0,148.2,4.0,-2.2,-7.0,278.97196914364
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-],0.6,2.2,0.78,4.5,11.0,272.09,9.0,5.0,153.1,4.0,-3.2,-9.0,267.96721811164
O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-],0.23,0.4,0.1,9.5,7.7,318.61,6.0,4.0,115.1,4.0,0.35,-4.4,313.89925413964
O=P([O-])([O-])C([NH2+]C1CCCCCC1)P(=O)([O-])[O-],0.24,2.16,0.9,1.85,1.82,287.19,7.0,5.0,127.1,4.0,-0.55,-5.8,284.04693123173
O=P([O-])([O-])OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.15,1.3,0.042,2.0,2.1,386.25,10.0,2.0,128.2,7.0,-0.79,-5.1,384.05584306182004
O=P1([NH+](CCCl)CCCl)[NH2+]CCCO1,0.73,1.1,0.87,11.0,8.0,261.09,4.0,1.0,41.6,5.0,0.79,0.55,262.03937261418
O=P1([NH2+]CCCl)OCCC[NH+]1CCCl,0.62,1.1,1.0,9.4,6.6,261.09,4.0,1.0,41.6,5.0,0.88,0.88,262.03937261417997
O=S(=O)(Nc1ccccc1)c1cccc(/C=C/C(O)=NO)c1,0.8,23.6,0.06,0.6,1.6,318.35,6.0,3.0,95.5,5.0,1.5,1.4,318.067427928
O=S(=O)([O-])CCS,0.65,20.5,,0.52,0.36,142.2,3.0,1.0,54.4,2.0,-0.71,-4.2,140.96855959991
O=S(=O)([O-])c1cc([O-])ccc1[O-],0.12,0.87,,2.41,2.01,190.17,5.0,3.0,94.8,1.0,-1.1,-4.0,186.97176493573002
O=S(=O)(c1cccc2cnccc12)[NH+]1CCC[NH2+]CC1,1.22,77.5,,0.26,0.44,291.37,5.0,1.0,62.3,2.0,1.2,0.49,293.11870068818
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],,194.3,0.4,,4.5,227.09,12.0,0.0,157.1,8.0,1.7,1.7,227.00257874000002
O=[N+]([O-])OC[C@H](O)CO,0.76,3.63,,4.12,2.5,137.09,6.0,2.0,92.8,4.0,-0.51,-0.51,137.032422324
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,0.7,2.0,1.0,5.8,4.1,191.14,7.0,1.0,93.7,2.0,-0.38,-0.38,191.042987008
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O,0.86,6.2,,2.3,1.9,191.14,7.0,1.0,93.7,2.0,-0.38,-0.38,191.042987008
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],1.9,31.0,0.72,1.0,1.7,236.14,10.0,0.0,128.6,4.0,0.82,0.82,236.02806521600002
O=c1[n-]c(=O)n(C2CCCO2)cc1F,0.62,0.95,,10.75,8.69,200.17,5.0,1.0,64.1,1.0,0.078,-3.4,199.05244391591
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1F,0.33,1.38,,3.95,4.21,292.22,9.0,5.0,145.0,2.0,-3.1,-6.6,291.06340252391
O=c1[n-]c(O)cn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0.37,0.43,,14.0,10.0,314.25,9.0,1.0,121.0,4.0,1.4,1.0,313.05784296791
O=c1[n-]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1,0.57,9.7,0.17,0.98,0.97,238.16,9.0,1.0,121.0,3.0,-0.64,-0.98,237.02654283991
O=c1[n-]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[n-]c3cc(Cl)ccc32)CC1,3.4,9.5,0.082,6.0,7.5,425.91,7.0,2.0,67.9,5.0,3.6,3.1,424.15457623591004
O=c1[n-]cc(F)c(=O)[n-]1,0.23,26.0,0.64,0.15,0.12,130.08,4.0,2.0,58.2,0.0,-0.93,-1.1,128.00330265182
O=c1[n-]cnc2[n-]ncc12,0.58,11.0,0.97,0.88,0.8,136.11,5.0,2.0,70.1,0.0,-1.3,-1.4,134.02395784382
O=c1[n-]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,,1.56,,,11.6,266.25,8.0,6.0,134.3,2.0,-3.9,-4.3,266.101504928
O=c1[n-]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.77,11.0,0.95,1.2,1.4,236.23,7.0,2.0,88.7,2.0,-0.93,-0.95,235.08366379191
O=c1c(CC[S+](O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,0.12,0.34,0.017,5.9,6.2,404.48,5.0,0.0,57.7,6.0,2.2,-1.2,405.1267399520901
O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,0.12,11.0,0.009,0.2,0.6,302.24,7.0,5.0,127.4,1.0,2.1,-0.38,297.00627039955003
O=c1ccc2ccc(OCCCC[NH+]3CCN(c4cccc5sccc45)CC3)cc2[n-]1,1.46,0.34,0.002,70.95,54.37,433.57,5.0,1.0,48.6,7.0,5.0,2.6,433.182398104
O=c1ccc2ccccc2o1,1.1,23.6,0.17,0.78,0.8,146.14,2.0,0.0,30.5,0.0,1.6,1.6,146.036779432
O=c1ccc2ncc(=O)n3c2n1C[C@H]3C[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCC3)CC1,2.7,9.23,,4.86,12.6,448.52,9.0,1.0,94.3,5.0,-0.75,-2.5,450.23684166018
O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0.52,1.4,0.08,6.2,7.3,371.86,6.0,0.0,42.4,5.0,4.5,4.3,372.15856445609006
OC(CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1,0.74,0.86,,14.0,12.0,287.44,2.0,1.0,23.5,5.0,4.2,2.2,288.23219100009
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,12.0,12.0,0.097,17.0,24.0,311.46,2.0,1.0,23.5,5.0,4.4,2.5,312.23219100009
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.75,0.31,0.89,40.0,30.0,306.27,7.0,1.0,81.7,5.0,0.19,0.19,306.10406544399996
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,1.23,35.95,0.11,0.57,19.0,428.59,3.0,1.0,29.5,8.0,1.6,1.6,428.25840574808996
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0.82,2.0,0.009,6.8,13.0,504.63,12.0,4.0,145.4,12.0,2.0,1.4,504.31725176000003
OCCO[C@H]1C[C@@H](n2nnc3c([NH2+][C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc([S-])nc32)[C@H](O)[C@@H]1O,1.25,3.38,0.002,6.16,6.8,480.49,10.0,4.0,138.4,7.0,0.93,-1.2,480.13913062399996
OCC[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(O)=NO)cc1,2.17,7.6,0.23,4.78,12.43,379.45,6.0,4.0,88.6,9.0,1.8,1.5,380.19686811209
OCC[NH+]1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,,4.14,,,34.2,434.52,3.0,1.0,26.7,5.0,4.8,3.9,436.17852198418
OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,2.9,9.7,0.04,5.0,12.3,437.52,4.0,1.0,29.9,7.0,4.5,3.7,439.18942101617995
OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,18.0,27.0,0.07,11.0,9.4,403.97,4.0,1.0,29.9,6.0,4.3,3.5,405.16306403617995
OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.28,1.7,1.0,2.7,2.3,207.22,6.0,5.0,104.4,3.0,-3.1,-3.3,208.11794909609
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.24,1.2,,3.5,4.7,182.17,6.0,6.0,121.4,5.0,-3.6,-3.6,182.079038168
OC[C@@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@H]1O,0.59,1.63,0.96,6.0,5.3,268.27,8.0,4.0,112.1,2.0,-2.7,-2.7,269.12443144409
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,0.21,1.8,,1.9,1.6,1180.04,36.0,22.0,574.3,8.0,,,1134.3697639400002
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0.77,9.71,0.1,1.3,1.1,341.77,4.0,1.0,50.4,2.0,1.9,1.9,341.0731179360001
O[C@@H](C[NH2+]C[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,11.0,14.0,0.02,13.0,10.0,405.44,5.0,3.0,70.9,6.0,3.9,3.3,406.18244117208997
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O,0.23,2.38,,1.9,1.2,150.13,5.0,4.0,90.1,0.0,-2.5,-2.5,150.05282342
O[C@](CO[C@@H]1C[NH+]2CCC1CC2)(c1ccccc1)C1CCCC1,2.12,1.99,,17.84,15.73,315.45,3.0,1.0,32.7,5.0,3.1,1.4,316.22710562008996
Oc1cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,1.0,5.1,0.0012,3.3,3.1,412.94,5.0,1.0,48.5,4.0,3.8,3.5,413.11973642409004
S=P([NH+]1CC1)([NH+]1CC1)[NH+]1CC1,1.6,6.7,0.9,4.0,2.7,189.22,3.0,0.0,9.0,3.0,0.53,0.53,192.07078437026996
S=c1[n-]cnc2[n-]cnc12,1.0,15.0,0.85,1.1,1.0,152.18,4.0,2.0,53.1,0.0,-1.8,-2.0,150.00111422382
[H]/[NH+]=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cc[n+]([O-])cc3)cc2)c1,0.89,7.38,,2.02,3.0,446.5,8.0,3.0,132.2,9.0,0.89,-0.91,447.20268176408996
[NH3+]C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3c[n-]nn3)CS[C@H]12)c1ccc([O-])cc1,0.22,3.3,0.4,1.1,1.2,462.5,11.0,5.0,174.5,7.0,-0.69,-4.7,461.0707332239101
[NH3+]C(C(=O)[O-])[C@@H]1CC(Cl)=NO1,0.5,0.69,,12.0,9.9,178.57,5.0,2.0,84.9,2.0,-0.38,-2.7,178.014519764
[NH3+]C(CCC(=O)NC(CS(=O)(=O)CCOP(=O)([NH+](CCCl)CCCl)[NH+](CCCl)CCCl)C(=O)NC(C(=O)[O-])c1ccccc1)C(=O)[O-],0.46,28.5,,0.27,0.28,787.47,15.0,5.0,225.7,25.0,-1.0,-5.9,786.10603728209
[NH3+]C(CCC(=O)NC(Cc1ccc([O-])c([O-])c1)C(=O)[O-])C(=O)[O-],0.21,4.6,,0.74,0.5,326.3,9.0,6.0,170.2,8.0,-1.1,-5.9,323.08957155972996
[NH3+]C(Cc1c[nH]c2ccc([O-])cc12)C(=O)[O-],0.8,1.72,,7.75,6.14,220.22,5.0,4.0,99.3,3.0,0.033,-1.6,219.07751579191
[NH3+]C(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-],0.48,7.0,0.14,1.1,1.0,305.2,4.0,2.0,66.6,8.0,2.0,0.36,304.07453317599993
[NH3+]C(Cc1ccc([O-])c([O-])c1)C(=O)[O-],1.7,23.0,0.76,1.2,1.3,197.19,5.0,4.0,103.8,3.0,-0.25,-1.9,195.05425492782
[NH3+]C(Cc1ccccn1)c1ccccc1,1.62,1.8,,15.06,10.4,198.26,2.0,1.0,38.9,3.0,1.6,0.31,199.12297490009
[NH3+]C1(C(=O)[O-])CC1,0.73,1.5,,7.8,5.9,101.1,3.0,2.0,63.3,3.0,-0.66,-2.4,101.047678464
[NH3+]C12CC3CC(CC(C3)C1)C2,6.6,4.8,0.33,23.0,16.0,151.25,1.0,1.0,26.0,0.0,2.5,-0.43,152.14337599609
[NH3+]C1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,1.9,4.7,0.96,6.7,5.4,365.79,6.0,2.0,86.9,3.0,2.6,0.29,365.094247304
[NH3+]CC(=O)CCC(=O)[O-],0.12,1.88,0.88,1.06,0.83,131.13,4.0,2.0,80.4,4.0,-2.0,-2.8,131.058243148
[NH3+]CC1(CC(=O)[O-])CCCCC1,0.71,1.7,0.97,7.0,5.3,171.24,3.0,2.0,63.3,3.0,0.55,-1.7,171.125928784
[NH3+]CC1CCC(C(=O)[O-])CC1,0.38,2.4,0.97,2.6,2.3,157.21,3.0,2.0,63.3,2.0,0.34,-1.9,157.11027872
[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1.8,2.5,0.7,12.0,32.0,235.07,8.0,6.0,161.3,4.0,-3.5,-8.8,231.97924559573002
[NH3+]CCC(O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,0.21,1.28,,2.73,2.46,552.62,16.0,11.0,297.3,10.0,-7.5,-9.0,557.3482738684498
[NH3+]CCC(O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,0.16,1.1,0.88,2.4,2.4,585.6,18.0,13.0,331.9,10.0,-9.0,-9.0,589.3148422443599
[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],0.33,2.6,0.22,2.1,3.1,249.1,8.0,6.0,161.3,5.0,-3.0,-8.1,245.99489565973002
[NH3+]CCCCC(NC(=O)C(Cc1cc(Br)c([O-])c(Br)c1)NC(=O)[NH+]1CCC([NH+]2Cc3ccccc3NC2=O)CC1)C(=O)[NH+]1CCN(c2ccncc2)CC1,0.31,2.6,,1.9,2.5,869.65,14.0,5.0,176.5,12.0,4.1,2.2,870.22851916027
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)[NH+]1CCCC1C(=O)[O-],0.89,1.2,1.0,12.0,42.0,405.49,8.0,4.0,133.0,12.0,0.66,-3.0,406.23364754408993
[NH3+]CCCCC([NH2+]C1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-],1.98,1.23,,29.3,,363.41,8.0,4.0,133.0,9.0,0.21,-2.4,363.1794208999999
[NH3+]CCCCCC(=O)[O-],0.39,2.5,0.92,2.6,4.9,131.17,3.0,2.0,63.3,5.0,0.16,-2.1,131.094628656
[NH3+]CCCNc1ccc2c(C[NH2+]CCO)nn3c4c([O-])ccc([O-])c4c(=O)c1c23,12.0,18.0,,11.0,32.0,397.43,9.0,6.0,145.7,8.0,-0.21,-3.6,397.17500421599993
[NH3+]CCC[NH2+]CCSP(=O)(O)O,0.09,30.65,,0.05,0.15,214.22,5.0,4.0,95.6,7.0,-1.4,-3.8,216.06865287418
[NH3+]CCNc1ccc(NCC[NH3+])c2c1C(=O)c1ccncc1C2=O,10.1,17.7,,8.9,13.4,325.37,7.0,4.0,123.1,6.0,-0.21,-2.4,327.16842775218
[NH3+]CCc1ccc([O-])c([O-])c1,0.74,65.9,0.87,0.19,0.42,153.18,3.0,3.0,66.5,2.0,0.56,-2.0,152.07170213991
[NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])O1,0.13,0.8,,2.7,2.4,451.52,13.0,9.0,247.9,6.0,-6.0,-8.0,456.30059540444995
[NH3+]C[C@H]1OB(O)c2c(OCCCO)cccc21,2.37,4.1,,9.6,11.6,237.06,5.0,3.0,84.9,5.0,-0.61,-3.7,238.12451484409002
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,0.26,1.4,0.99,3.1,2.1,484.5,15.0,11.0,282.6,6.0,-7.9,-9.0,488.26716378035997
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O,0.23,1.6,1.0,2.4,2.0,467.51,14.0,10.0,268.2,6.0,-7.0,-8.5,472.29551002445004
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,0.25,1.5,,2.8,2.5,454.47,14.0,10.0,262.4,6.0,-7.3,-8.7,458.25659909636
[NH3+]Cc1ccccc1CC(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12,0.17,0.66,0.19,4.3,3.0,519.55,13.0,4.0,193.6,10.0,-1.3,-4.7,519.099473392
[NH3+][C@@H](CC(=O)[NH+]1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,2.8,6.0,0.62,7.8,12.0,407.31,6.0,1.0,77.0,4.0,0.46,-0.4,409.13263232418
[NH3+][C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,1.5,3.7,0.51,6.7,6.6,409.81,6.0,2.0,86.9,3.0,2.5,0.26,409.100475556
[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,1.3,1.4,0.24,15.0,11.0,416.35,7.0,2.0,99.8,3.0,2.6,0.28,416.10962500000005
[NH3+][C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2C(C(=O)[O-])[C@H]21,0.21,2.4,,1.44,1.23,235.21,7.0,3.0,134.8,2.0,-3.0,-8.1,234.00778155591001
[O-]c1c(C2=CC[C@@H](c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O,0.6,0.15,0.001,67.0,63.0,366.84,3.0,1.0,54.4,2.0,5.5,3.4,365.09499569591
[O-]c1cc2c(cc1[O-])[C@H](Cc1cccc3ccccc13)[NH2+]CC2,1.09,156.0,,0.12,1.58,305.37,3.0,3.0,52.5,2.0,3.7,2.6,304.13430239591
[O-]c1ccc(C2=Cc3ccc([O-])cc3OC2)cc1,1.55,59.1,,0.44,0.67,240.25,3.0,2.0,49.7,1.0,1.9,1.8,238.06409133982
[O-]c1ccc([C@@H](O)C[NH2+]CCCCCCOCCOCc2c(Cl)cccc2Cl)cc1CO,2.38,25.7,0.06,1.53,2.4,486.43,6.0,4.0,91.2,16.0,3.9,2.0,485.17357851599996
[O-]c1ccc([C@H]2C[NH2+]CCc3c2cc([O-])c([O-])c3Cl)cc1,0.5,41.5,0.12,0.2,1.0,305.76,4.0,4.0,72.7,1.0,2.7,1.9,303.06731814782
[O-]c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[NH+](CC1CCC1)CC3,12.0,41.0,0.17,5.3,4.8,327.46,3.0,2.0,43.7,2.0,3.2,2.1,327.21982916800005
[O-]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314,4.6,22.0,0.5,3.5,3.7,357.44,5.0,3.0,73.2,2.0,2.0,1.2,357.194008344
[O-]c1cccc(-c2c3nc(c(-c4cccc([O-])c4)c4ccc([nH]4)c(-c4cccc([O-])c4)c4ccc([nH]4)c(-c4cccc([O-])c4)c4nc2CC4)C=C3)c1,,0.06,0.14,,91.5,690.83,8.0,8.0,136.6,4.0,5.1,5.0,676.21324969564
c1cc2c(c(N3CC[NH2+]CC3)c1)OCCO2,3.6,8.0,,10.5,8.2,220.27,4.0,1.0,33.7,1.0,0.93,-0.46,221.12845420409
c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,6.9,5.1,0.35,23.0,16.0,243.39,1.0,0.0,3.2,2.0,5.3,3.7,244.20597625208998
c1ccc(C2(c3ccccc3)CC2C2=[NH+]CCN2)cc1,4.1,8.6,0.5,7.8,7.3,262.35,2.0,1.0,24.4,3.0,2.8,-0.64,263.15427502809
c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1,3.9,19.67,,3.45,2.29,265.35,3.0,1.0,27.6,5.0,2.8,0.28,266.16517406009
c1ccc2c(c1)OCC(C1=[NH+]CCN1)O2,3.3,10.0,,5.5,4.2,204.23,4.0,1.0,42.8,1.0,0.27,-2.5,205.09715407609