smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(-c2sc(-c3ccc(C)cc3)c3c2C2CCC3C2)cc1 | CI | 0 |
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1c(-c2ccco2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | CI | 0 |
CC(C)n1c(=O)c2nn3c(=O)n(C(C)C)c(=O)c3nn2c1=O | CI | 0 |
CCCn1c(=O)c2nn3c(=O)n(CCC)c(=O)c3nn2c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Oc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Oc1ccccc1 | CI | 0 |
O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1c1cccc2ccccc12 | CI | 0 |
COc1cccc2c1OC(c1cccc3ccccc13)C([N+](=O)[O-])=C2 | CI | 0 |
S=C1Nc2ccccc2SC1c1ccccc1 | CI | 0 |
CN1C(=S)C(c2ccccc2)Sc2ccccc21 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1 | CI | 0 |
CCOC=Nc1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1 | CI | 0 |
CCOC(=O)CC1c2ccc(O)cc2OC(=O)C1c1ccc(N)cc1 | CI | 0 |
CCOC(=O)CC1c2ccc(O)cc2OC(=O)C1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(S)nc(S)c23)cc1OC | CI | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(SC)nc(SC)c23)cc1OC | CI | 0 |
Nc1nc(SCC(=O)c2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | CI | 0 |
COc1ccc(-c2c3c(nc4nc(SCC(=O)c5ccc(Br)cc5)nc(N)c24)CCCC3)cc1OC | CI | 0 |
Nc1nc(SCCc2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | CI | 0 |
COc1ccc(-c2c3c(nc4nc(SCCc5ccccc5)nc(N)c24)CCCC3)cc1OC | CI | 0 |
N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2 | CI | 0 |
COc1ccc(-c2c(C#N)c(NC(=S)NC(=O)c3ccccc3)nc3c2CCCC3)cc1OC | CI | 0 |
Cc1cc2occ(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 | CI | 0 |
Cc1cc2oc(C)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 | CI | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)(O)C(C)OC(C)=O)C=C(C)C1CC(OC(C)=O)C(=C)C12 | CI | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)(OC(C)=O)C(C)OC(C)=O)C=C(C)C1CC(OC(C)=O)C(=C)C12 | CI | 0 |
CC12CC3CCC(=NO)C(C1)C3(N1CCOCC1)CC2=NO | CI | 0 |
C=C(C)C12CC3CCC(=NO)C(C1)C3(N1CCOCC1)CC2=NO | CI | 0 |
CC1C2CC3(c4ccccc4)CC(C2=NO)C(=NO)C1C3(C)O | CI | 0 |
CC1(O)C2CC3CC1(c1ccccc1)CC(C3=NO)C2=NO | CI | 0 |
N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)C(=O)C1=O | CI | 0 |
COC(=O)CCC1(CCC(=O)OC)CCCCCCC(CCC(=O)OC)(CCC(=O)OC)C(=O)C1=O | CI | 0 |
CCOP(=O)(C=C=C1CCC2C3CCc4cc(OC)ccc4C3CCC12C)OCC | CI | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=C=CP(=O)(O)O)CCC12 | CI | 0 |
CC1(C)OP(=O)(O)C=C1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCOP1(=O)C=C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)O1 | CI | 0 |
CC(C)(C)C1=C(Br)C(C(C)(C)C)OP1(=O)O | CI | 0 |
COC1(C(C)(C)C)C=C(C(C)(C)C)P(=O)(O)O1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCCc1ccccc1 | CI | 0 |
COc1cc(CCCOC(=O)C=Cc2ccc(O)c(O)c2)cc(O)c1O | CI | 0 |
O=C(CCc1ccc(O)c(O)c1)OCCc1ccccc1 | CI | 0 |
O=C(CCc1cc(O)ccc1O)OCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncncc12 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2ncncc12 | CI | 0 |
CC1=C2CC(C)(C)CC(=O)C2(C)CCC1=O | CI | 0 |
C=CCC12CCC(=O)C=C1CCCC2=O | CI | 0 |
CC12CCCC(O)C1(C)CCC2=O | CI | 0 |
C=CC1(O)CCCC2(C)C(=O)CCC12C | CI | 0 |
CC1(C)c2ccccc2C(O)C12CCC(=O)CC2 | CI | 0 |
O=C1CCC2(CC1)Cc1ccccc1C2O | CI | 0 |
COC(=O)C1CC2(CCC1=O)Cc1ccccc1C2=O | CI | 0 |
CC1(C)c2ccccc2C(=O)C12CCC(=O)CC2 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)CC2(C)C)cc1 | CI | 0 |
CCC1(CC)CC(=NNS(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
COC(=O)C1(C(=O)OC)CC(C)=C(C)SCCCS1 | CI | 0 |
CCOC(=O)C1CC(C)=C(C)SCCCS1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2CN(C)C)cc1 | CI | 0 |
O=c1c2ccccc2n2c(-c3ccccc3O)nnc2n1-c1ccccc1 | CI | 0 |
O=c1c2ccccc2n2c(-c3ccc(O)cc3)nnc2n1-c1ccccc1 | CI | 0 |
CCc1c(-c2ccccc2)nc(S)c(C#N)c1C | CI | 0 |
CCOP(=O)(OCC)c1c(C(=O)OC)cc(O)nc1-c1ccc(C)cc1 | CI | 0 |
CCc1cc(-c2cccc3ccccc23)c(C#N)c(S)n1 | CI | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1cccc2ccccc12 | CI | 0 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1-c1ccccc1 | CM | 1 |
Clc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1-c1ccccc1 | CI | 0 |
O=C(OCCc1ccccc1)c1ccc2c(O)c(O)ccc2c1 | CI | 0 |
O=C(OCCc1ccccc1)c1ccc2cc(O)c(O)cc2c1 | CM | 1 |
O=C(OCCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
O=C(OCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1.O=S(=O)(O)O | CI | 0 |
NC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2 | CI | 0 |
CN(C)CCCOC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2.O=C(O)C(=O)O | CI | 0 |
CC1(C)CC(=O)c2c(nc(S)c(C#N)c2-c2ccc(Br)cc2)C1 | CI | 0 |
COc1ccc(-c2c(C#N)c(S)nc3c2C(=O)CC(C)(C)C3)cc1 | CI | 0 |
CC=C(C)C(=O)OC(CC(C)C1CC(c2ccoc2)OC1=O)C1(C)C(=O)CCC2OC21C | CI | 0 |
CC(CCC1(C)C(=O)CCC2OC21C)C1CC(c2ccoc2)OC1=O | CI | 0 |
CC(=NNC(=S)NC1CCCCC1)c1ccccn1 | CI | 0 |
Cc1cccc(C=NNC(=S)NC2CCCCC2)n1 | CI | 0 |
C=CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | CM | 1 |
Nn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | CI | 0 |
O=C(NNC(=S)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(NNC(=S)Nc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
NC(=O)CNC(=O)C1CC(O)CN1C(=O)C1CCCN1C(=O)OCc1ccccc1 | CI | 0 |
NC(=O)CNC(=O)C1CC(OCCC(=O)O)CN1C(=O)C1CCCN1C(=O)OCc1ccccc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)CC(=O)N(N1CCOCC1)C2=O)c1ccc(F)cc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)CC(=O)N(N1CCOCC1)C2=O)c1ccccc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)CC(=O)N(N1CCCCCC1)C2=O)c1ccc(F)cc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)CC(=O)N(N1CCCCCC1)C2=O)c1ccccc1 | CI | 0 |
C=C(CN(CC)CC)C1(c2ccccc2)CC2(CCCC2)C(=O)O1 | CI | 0 |
C=C(CN(C)C)C1(c2ccccc2)CC2(CCCC2)C(=O)O1 | CI | 0 |
CN(C)CCCOC(=O)C(O)(Cc1ccccc1)C1CC1 | CI | 0 |
CC1(CCc2ccccc2)CC1(Br)Br | CI | 0 |
CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O | CI | 0 |
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