smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=CCc1ccccc1N(C(=O)c1ccccc1)C(C(=O)OCC)c1ccccc1 | CI | 0 |
CC1=NC(=Cc2c(O)ccc3ccccc23)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc3ccccc23)C(=O)O1 | CI | 0 |
COc1nc2c(c(O)c(C)c(=O)n2OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | CI | 0 |
COc1nc2c(c(O)c(C)c(=O)n2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | CI | 0 |
COc1ccc2c3c1OC1(C)C4(OC)C=CC5(CC4C(C)(C)O)C(C2)N(C)CCC351 | CI | 0 |
COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(C)=O)C(C2)N(C)CCC315 | CI | 0 |
O=C1N(c2ccccc2)C(=O)C2(SC=NN2Cc2ccccc2)N1c1ccccc1 | CI | 0 |
O=C1N(c2ccc(Cl)cc2)C(=O)C2(SC=NN2Cc2ccccc2)N1c1ccc(Cl)cc1 | CI | 0 |
O=C(Nc1nc2ccccc2[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cn1c(NC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21 | CI | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccn3c(=O)c4ccccc4nc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccn3c(=O)c4ccccc4nc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
O=Cc1ccc(-c2cccs2)s1 | CI | 0 |
Cl.NCc1ccc(-c2ccc(CN)s2)s1 | CM | 1 |
COC(=O)C12C=CC(=O)C3CC(C(C(C)C)C1)C32OC | CI | 0 |
COC(=O)C12CC(C(C)C)C3CC(C(=O)C=C1OC)C32 | CI | 0 |
CCOC(=O)NC(=O)c1cn(C(CC)COC(=O)NCCCCCCNC(=O)OCC(CC)n2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)NC(=O)c1cn(CCOC(=O)NCCCCCCNC(=O)OCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | CI | 0 |
COCC1OC2(CCCC2O)OC1COC | CI | 0 |
C=CC(C)C1(C(=O)OC)CCCC12OCCO2 | CI | 0 |
OCC1OC2(CCCC3CC32)OC1CO | CI | 0 |
COC(=O)C1OC2(CCCC3CC32)OC1C(=O)OC | CI | 0 |
COc1ccc(NC(=O)CCc2cc(C(C)(C)C)[nH]n2)cc1 | CI | 0 |
CCc1cc(CCC(=O)Nc2c(C)cccc2C)n[nH]1 | CI | 0 |
O=C(CCc1cc(-c2ccccc2)nc(S)n1)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(NC(=O)CCc2cc(-c3ccc(O)c(OC)c3)nc(NC#N)n2)cc1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)CCC(CC(=O)C(C)C)=NNC(=O)C[n+]1ccccc1.[Cl-] | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C[n+]2ccccc2)cc1C.[Cl-] | CI | 0 |
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)C1=O | CI | 0 |
O=C1C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)C(=O)C1c1nc2ccccc2o1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C1CCCC1=NNC(=O)CC#N | CI | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C1CCCC1=NNC(=O)C(=O)NN | CI | 0 |
COC(=O)c1cccc2cccc(C(=O)Nc3ccc(Cl)cc3)c12 | CI | 0 |
COC(=O)c1cccc2cccc(C(=O)Nc3ccc(C)cc3C)c12 | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNc2nnc(C)n2N)ccc1O | CI | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccccc2Cl)=NNc2nnc(C)n2N)cc1 | CI | 0 |
CC(C)CC(CC(=O)CCC(=O)Nc1ccccc1[N+](=O)[O-])=NNC(=O)c1cc2ccccc2cc1O | CI | 0 |
CCC(CC(=O)CCC(=O)Nc1ccc(C)c(C)c1)=NNC(=O)c1cc2ccccc2cc1O | CI | 0 |
CC(C)=Cc1cc(C(=O)NCCNC(=O)c2cc(C=C(C)C)nc(NC#N)n2)nc(NC#N)n1 | CI | 0 |
CCc1nc(N)nc(C(=O)NCCNC(=O)c2nc(N)nc(CC)c2C)c1C | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)CCC(=O)Nc1cccc(Cl)c1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1ccc(NC(=O)CCC(=O)C2Cc3ccccc3C2=O)cc1C | CI | 0 |
O=C(CCC(=O)C1Cc2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)o1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)o1 | CI | 0 |
N#Cc1sc2nc3c(c(-c4ccccc4)c2c1N)CCCC3 | CI | 0 |
N#CNC(=N)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3 | CI | 0 |
CCOP(=O)(OCC)C1CCCOC1=O | CI | 0 |
COC1OC(=O)C(OC)C(OC)C1OC | CI | 0 |
Cc1cc(Br)ccc1N=Nc1c(C)nn(-c2ccccc2)c1-c1ccccc1 | CI | 0 |
Cc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2-c2ccccc2)c(Br)c1 | CI | 0 |
Cl.c1ccc(CNc2ccc3[nH]c4cnccc4c3c2)cc1 | CM | 1 |
Cl.OCc1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12 | CI | 0 |
COC(=O)c1c(CC(=O)O)oc2c1CCCC2 | CI | 0 |
C=C(CCCC(C)=CC=CC1(C)CCCc2ccoc21)CC(=O)O | CI | 0 |
NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cc2c(=O)c3ccccc3[nH]c12 | CI | 0 |
N#Cc1c(-c2ccccc2)c(-c2ccccc2)cc2c(=O)c3ccc(Cl)cc3[nH]c12 | CI | 0 |
NC(=O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2 | CI | 0 |
O=C(O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2 | CI | 0 |
Cc1cc2c(=O)cc(-c3cccs3)oc2c(C(=O)O)c1C | CI | 0 |
COc1c(-c2cccs2)oc2c(CC(=O)O)cccc2c1=O | CI | 0 |
C=C(C)C1CC2=C(O1)C(=O)c1ccccc1C2=O | CI | 0 |
C=C(C)C1CC2=C(O1)C(=O)c1cccc(O)c1C2=O | CI | 0 |
COc1ccc2c(c1OC)C(=O)c1cc(C(C)O)oc1C2=O | CI | 0 |
COc1ccc2c(c1OC)C(=O)c1ccoc1C2=O | CI | 0 |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1 | CI | 0 |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1 | CI | 0 |
CN1CCc2cc3c4cc2C1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2c(cc(O)c(c2O4)O3)CCN1C | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3 | CI | 0 |
CN1CCc2cc(O)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2c(cc4c(c2O3)OCO4)CCN1C | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c3c(cc4c1C(C2)N(C)CC4)OCO3 | CI | 0 |
Cc1cc(O)c2c(c1)C(C13Cc4cc(O)c5c(c4C1C=CC(O)C3O)C(=O)c1cccc(O)c1C5=O)OC2=O | CI | 0 |
Cc1cc(O)c2c(c1)C(C13Cc4cc(O)c5c(c4C1C=CC(O)C3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O | CI | 0 |
Clc1ccccc1C(n1cc(Br)cn1)n1cc(Br)cn1 | CI | 0 |
Clc1ccc(C(n2cc(Br)cn2)n2cc(Br)cn2)cc1 | CI | 0 |
O=c1c2ccccc2[nH]c2ccc3c(Cl)n[nH]c3c12 | CI | 0 |
Cn1ncc2ccc3[nH]c4ccccc4c(=O)c3c21 | CI | 0 |
O=C1CCCCC(=O)Nc2ccccc2-c2ccccc2N1 | CI | 0 |
CCN1C(=O)CCCCC(=O)Nc2ccccc2-c2ccccc21 | CI | 0 |
O=C1CCC(=O)Nc2ccccc2-c2ccccc2N1 | CI | 0 |
CN(C)CCCN1C(=O)CCC(=O)Nc2ccccc2-c2ccccc21 | CI | 0 |
O=C1CCCC1=Cc1ccccc1 | CI | 0 |
CC1(C)C(=O)C(=Cc2ccccc2)C(C)(C)C1(C)C | CI | 0 |
CC1=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)CC(O)CC1 | CI | 0 |
CC(=O)OC1CCC(C)=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)C1 | CI | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C | CI | 0 |
CCOC1=C2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C23C)C(c2ccoc2)C1=O | CI | 0 |
CC(C)C1=CC2=CC=C3C(C)(C)CC(=O)OC3(C)CC2=C(O)C1=O | CI | 0 |
CC(=O)OC1=C2CC3(C)OC(=O)CC(C)(C)C3=CC=C2C=C(C(C)C)C1=O | CI | 0 |
O=C(O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O | CI | 0 |
N#CC1(C#N)C(c2ccccc2)C=CC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N | CI | 0 |
O=C1C=CC(=O)OCCCC(=O)C=CC(=O)OCCC1 | CI | 0 |
CC(=O)CC1CCC(=O)C=CC(=O)OC(CC(C)=O)CCC(=O)C=CC(=O)O1 | CI | 0 |
O=C(O)C1Cc2nc[nH]c2CN1 | CI | 0 |
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