SMILES,Name,Experimental IC50(uM),Predicted IC50(uM),MW,LogP,HBD,HBA,TPSA,Rot
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,19569,0.1,0.2,471.7,6.4,2,3,43.7,8
OCc1cc(Cl)ccc1NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,564591,3.3,2.8,507.0,5.4,3,4,69.5,6
CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)c4ccc(F)cc4)C(=O)CN,1354598,13.4,18.1,411.5,3.6,2,5,76.2,4
CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C7CCCCC7)C3=O)C#N,1948305,40.0,7.5,570.8,7.5,0,4,78.2,1
COC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,1958050,1.6,10.8,591.6,3.6,2,10,133.8,10
O=C(N[C@@H]1CC[C@@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c4ccnc5ccccc45,137398,0.6,1.6,438.6,4.8,1,4,69.0,5
COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(C4CCCCC4)c5ccccc5)nn3,1335133,0.8,1.7,470.6,4.8,0,7,78.1,7
N\C\1=N/C(=O)[C@@H]2CCCN2c3ccc(OC\C=C\CNCC(=O)Nc4c(Cl)cc(CN1)cc4Cl)cc3,1968074,13.0,14.6,531.4,3.1,4,7,121.1,0
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1280899,1.2,10.3,657.8,4.7,0,6,95.1,11
COc1ccccc1CC(N2CCNCC2)c3cccc(F)c3,632226,22.5,20.6,314.4,3.0,1,3,24.5,5
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C,72035,1.4,1.6,495.6,5.3,1,5,67.5,11
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24,34197,0.2,0.6,312.4,3.4,1,5,30.9,0
O=C1[C@H]2CCN1[C@@H]3CCOc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,523174,0.1,1.3,441.5,3.1,1,7,92.4,0
COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cn5)nc23,1953449,21.9,29.8,422.5,2.1,1,9,97.7,4
CN(C)CCC=C1c2ccccc2CCc3ccccc13,27072,10.0,11.0,277.4,4.2,0,1,3.2,3
CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3cncc(F)c3,715814,63.0,13.2,364.4,2.7,1,4,68.3,5
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,7714,0.3,0.3,410.5,3.6,0,6,64.2,4
Clc1ccc(CC2=NN(C[C@H]3CCCN3CCCCc4ccc(OCCCN5CCCCCC5)cc4)C(=O)c6ccccc26)cc1,1142205,0.1,0.1,641.3,7.8,0,6,50.6,14
CCN(CC)CCN1CCN(C1=O)c2cccc(Cl)c2,557216,3.2,3.4,295.8,2.9,0,2,26.8,6
Cc1ccc(cc1)C#Cc2cccc(C#Cc3ccc(C)cc3)[n+]2C,1519377,0.3,0.7,322.4,3.9,0,0,3.9,0
COc1cccc(c1)C(=O)N2CCn3c(nnc3c4nc(C)ns4)[C@@H]2C,2176822,70.0,20.0,370.4,2.3,0,8,86.0,3
COc1cccc(c1)c2cccc(c2)C3(C)SCC(=N3)N,1559853,9.2,9.0,298.4,3.6,1,4,47.6,3
CCN(CC)C(c1ccccc1)C(O)(c2cccnc2)c3cccnc3,622451,60.0,27.4,347.5,3.8,1,4,49.2,7
Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCCCN5C(=O)CSC5=O)c(F)c4)CC3,408634,8.5,28.0,571.6,3.9,1,8,109.2,9
CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3.OC(=O)\C=C\C(=O)O,501033,30.0,14.7,624.2,5.0,5,6,148.4,14
O=C(N[C@@H]1CC[C@@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c4ccnc5ccccc45,137398,2.0,1.6,438.6,4.8,1,4,69.0,5
Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7noc(CN)n7,1948388,3.7,9.2,510.5,2.8,4,9,152.1,5
CC1(O)CN(C1)S(=O)(=O)c2ccc3C(=CNC(=O)c3c2)C(=O)NC[C@@H](O)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,1447302,3.2,2.9,639.6,2.2,4,8,152.3,9
CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4cccc(F)c4,1523256,9.0,9.5,422.5,5.3,0,3,25.4,6
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2,27576,9.8,9.6,309.5,4.3,0,2,20.3,7
CCC1Oc2ccc(Br)cc2C3(COC(=N3)N)C14COC4,2036546,10.0,10.0,353.2,2.2,1,5,66.1,1
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C,1331875,2.6,2.8,486.5,3.9,0,4,57.7,6
Fc1cc(OCCC2CC2C3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5,1143406,30.0,2.9,459.0,4.5,1,5,67.3,8
NC1=NC2(CO1)c3cc(Br)ccc3OCC24CC4,2036554,10.0,9.9,309.2,2.2,1,4,56.8,0
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,19569,0.1,0.2,471.7,6.4,2,3,43.7,8
Fc1ccccc1C(=O)Nc2ccc(c(F)c2)c3oc(NCCCCN4CCOCC4)nn3,1338111,39.8,26.9,457.5,3.8,2,7,92.5,9
C[C@@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccc(F)c(Cl)c4,2117631,45.0,56.3,392.8,3.1,0,7,76.8,2
NC1=NC2(c3cc(ccc3OCC24CC4)c5cncnc5)C(F)(F)CO1,1983638,10.0,7.1,358.3,2.5,1,6,82.6,1
COc1ccc2ncc(F)c(C(=O)CC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,2057682,1.2,5.1,507.5,2.9,2,9,124.6,7
OC(=O)Cc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,1425365,12.6,23.4,477.4,5.4,1,4,53.0,7
C(CNCCN(c1ccccc1)c2ccccc2)Cc3ccccc3,1350308,0.6,0.2,330.5,5.0,1,2,15.3,9
OC(C(N1CCCOCC1)c2ccccc2)(c3cccnc3)c4cccnc4,622452,3.5,21.1,375.5,3.2,1,5,58.5,5
CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,1073158,1.7,2.5,498.6,3.3,1,6,66.9,6
CS(=O)(=O)N[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,1178696,23.0,18.9,488.5,1.7,4,6,119.2,7
COc1ccc(cc1)[C@H]2CN(CCC3(O)CCOCC3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,1137519,8.2,0.6,473.0,4.3,2,5,71.0,8
Cc1cncc(c1)c2c(C)c(CNC3CCCC3)nn2c4ncccc4Cl,478858,9.0,12.9,381.9,4.6,1,5,55.6,5
NC1=NC2(CO1)c3cc(NC(=O)c4ncc(Cl)cc4F)ccc3OCC25CC5,2036566,10.0,7.3,402.8,2.8,2,6,98.8,2
Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(cc6)C(C)(C)C)n3C,611247,0.3,0.3,511.7,6.4,0,6,46.8,7
CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34,1529830,4.1,36.3,338.4,2.7,2,5,88.5,2
O=C(CNCC1CCCCC1)N2CCc3ccccc3C2C4CCCCC4,1820382,26.0,20.3,368.6,4.9,1,2,32.3,5