smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
O=CC1=CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
COC(=O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
CC(=O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
O=C1CCC2c3[nH]c4ccccc4c3CCN12 | CI | 0 |
COC(=O)CC1CC2(C(=O)OC)c3[nH]c4ccccc4c3CCN2C1=O | CI | 0 |
Cn1c2c(c3ccccc31)CCN1C(=O)CCC21 | CI | 0 |
C=C(CC)CC1CC2(C(=O)OC)c3[nH]c4ccccc4c3CCN2C1=O | CI | 0 |
COC(=O)C12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12 | CI | 0 |
COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O=C(O)CS(=O)(=O)O | CI | 0 |
CC(C(=O)O)S(=O)(=O)O.CCc1c2cc(OC)c(OC)cc2cc2c3cc(OC)c(OC)cc3cc[n+]12 | CI | 0 |
COc1cc2cc3c4cc(OC)c(OC)cc4cc(C)[n+]3cc2cc1OC | CI | 0 |
COc1cc2c[n+]3ccc4cc(OC)c(OC)cc4c3cc2cc1O | CI | 0 |
COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4c([O-])c3c2cc1OC | CI | 0 |
CCNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NCC)c1ccc(Cl)cc1 | CI | 0 |
CCCCCCCNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NCCCCCCC)c1ccc(Cl)cc1 | CI | 0 |
CCCCNCCC(SSSC(CCNCCCC)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O | CI | 0 |
CNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NC)c1ccc(Cl)cc1 | CI | 0 |
O=S(O)Cc1ccccc1CSSSCc1ccccc1CS(=O)O | CI | 0 |
O=C1c2ccccc2CCC1(Br)Cc1ccccc1 | CI | 0 |
CC1(C)CC(Br)(Cc2ccccc2)C(=O)c2ccccc21 | CI | 0 |
O=C1c2ccccc2CCC1(Br)C(Br)c1ccccc1 | CI | 0 |
Cc1ccccc1CC1(Br)CC(C)(C)c2ccccc2C1=O | CI | 0 |
CC1(C)CC(Br)(C(Br)c2ccccc2)C(=O)c2ccccc21 | CI | 0 |
C=C1C(=O)OC2C=C(C)CC(O)C=C(C)CC(OC(=O)C(=CC)COC(C)=O)C12 | CI | 0 |
C=C(C)C(=O)OC1CC(CO)=CC(O)CC(C)=CC2OC(=O)C(=C)C21 | CI | 0 |
C=C1C(=O)OC2C=C(C)CC(O)C=C(CO)CC(OC(=O)C(C)=CC)C12 | CI | 0 |
C=C1C(=O)OC2C=C(C=O)CCC=C(C)C(O)CC12 | CI | 0 |
C=C1C(=O)OC2C=C(C)CCC=C(C)CC(OC(=O)C(=CCO)CO)C12 | CI | 0 |
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | CI | 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O | CI | 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)C(OC)C(C)CC(OC)C(OC)C(C)C=C(C)C1OC(N)=O | CI | 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCl)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O | CI | 0 |
COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC)C2=O | CI | 0 |
CC1(CCC#N)CCC(=N)C=C1O | CI | 0 |
CC(=O)NC(C)(C)C1CC=C(C)C(=NO)C1 | CI | 0 |
CC1=CC(=NO)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | CI | 0 |
CC1=CC(=NNC(N)=S)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | CI | 0 |
CC1=CC(=NN(C)C)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | CI | 0 |
CCOC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(C)(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12 | CI | 0 |
CCOC(=O)C(C)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | CI | 0 |
CCOC(=O)C(C)(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 | CI | 0 |
CCCOc1ccc2[nH]cc(C(COC)c3c[nH]c4ccc(OCCC)cc34)c2c1 | CI | 0 |
O=c1[nH]c2ncccc2c(=O)n1O | CI | 0 |
COC(=O)c1cc(O)nc2c1c(=O)n(C)c(=O)n2C | CI | 0 |
COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1O | CI | 0 |
Cn1c(=O)c2cc(O)cnc2n(C)c1=O | CI | 0 |
Cc1nc2c(cc1C(=O)NN)c(=O)n(C)c(=O)n2C | CI | 0 |
CCC(O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[NaH] | CI | 0 |
CCOC(=O)c1c(OC)cc2n(c1=O)Cc1cc3ccccc3nc1-2 | CI | 0 |
Cc1c(C(=O)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2 | CI | 0 |
CCOC(=O)c1c(C(CC)C(=O)OC(C)C)cc2n(c1=O)Cc1c-2nc2ccccc2c1Cl | CI | 0 |
COc1c2c(nc3ccccc13)-c1cc(C(CC(=O)OC(C)(C)C)C(=O)OC(C)C)c(CO)c(=O)n1C2 | CI | 0 |
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 | CI | 0 |
COc1cc2c(cc1-c1coc3cc(OCC=C(C)C)ccc3c1=O)OCO2 | CI | 0 |
COc1cc2c(cc1-c1coc3cc(O)ccc3c1=O)OCO2 | CI | 0 |
COc1ccc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2c1 | CI | 0 |
COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2c1 | CI | 0 |
CCOC(=O)c1c(N)sc2c1CCCC2 | CI | 0 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CCC2 | CI | 0 |
CCOC(=O)C1CCCc2sc(N)c(C#N)c21 | CI | 0 |
CCOC(=O)C1(C)CCCc2sc(N)c(C#N)c21 | CI | 0 |
CCOC(=O)Nc1sc2c(c1C#N)CCCC2 | CM | 1 |
O=[N+]([O-])c1cccnc1SSc1ncccc1[N+](=O)[O-] | CI | 0 |
Clc1ccc(SSc2ccc(Cl)cn2)nc1 | CI | 0 |
O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 | CI | 0 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1 | CI | 0 |
c1ccc(SSc2ccccn2)nc1 | CI | 0 |
CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CCC(C)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CCOC(=O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CC=CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CC(C1=CC(=O)c2c(O)ccc(O)c2C1=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | CI | 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(N)n1 | CI | 0 |
Cc1nc(N)nc(N)c1CCCCc1ccccc1 | CI | 0 |
Cc1nc(N)nc(N)c1CCCCc1ccc(N)cc1.O=S(=O)(O)O | CI | 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(C=O)n1 | CI | 0 |
Nc1nc(N)c(CCCCc2ccc([N+](=O)[O-])cc2)c(N)n1 | CI | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCCC2 | CI | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCCC2Cl | CI | 0 |
CCOC(=O)C(Br)C#N.CCOC(=O)C1(C#N)C(C#N)(C#N)C12CCCCC2 | CI | 0 |
CC1CCCCC12C(C#N)(C#N)C2(C#N)C#N | CI | 0 |
CCOC(=O)C1(C)CC12CCCCC2 | CI | 0 |
COc1cc(OC)c2nc3occc3c(OC)c2c1 | CI | 0 |
COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 | CI | 0 |
Clc1cc2cc3c(Br)coc3nc2cc1Cl | CI | 0 |
Clc1ccc2nc3occ(Br)c3cc2c1 | CI | 0 |
COc1ccc2c(OC)c3ccoc3nc2c1O | CI | 0 |
CN(C)CCCCC1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O | CI | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Sc2c(C)cccc21 | CI | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Sc2c(C)cccc21 | CI | 0 |
Cc1cccc2c1Sc1ccccc1C2NC(=O)CCN(C)C | CI | 0 |
Cc1cccc2c1Sc1ccccc1C2NC(=O)CN(C)C | CI | 0 |
CC1=NC(C)(CO)CO1 | CI | 0 |
COC(=O)CCC1=NCC(C)(C)O1 | CI | 0 |
COC(=O)C1(C)OC(C)=NC1(C(=O)OC)C(=O)OC | CI | 0 |
CCOC(=O)C1(C(=O)OCC)OC(C)=NC1(C(=O)OC)C(=O)OC | CI | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1C(C)C | CI | 0 |
CC(=O)OC1CC2OC3C=C(C)CCC3(C)C1(C)C21CO1 | CI | 0 |
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