smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(O)CCC1(C(=O)O)NC(C(=O)O)Cc2nc[nH]c21 | CI | 0 |
CC(=O)OC1(C)OC(=O)C(C)N1[N+](=O)[O-] | CI | 0 |
CC(=O)OC1(C)OC(=O)C(CC(C)C)N1[N+](=O)[O-] | CI | 0 |
COc1nc(N)c(NC2OC(CO)C(O)C(O)C2O)c(=O)n1C | CI | 0 |
COc1nc(N)c(NC2OCC(O)C(O)C2O)c(=O)n1C | CM | 1 |
COc1nc2c(nnn2C2OCC(O)C(O)C2O)c(=O)n1C | CI | 0 |
COc1nc2c(nnn2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | CI | 0 |
O=C(O)C(=Cc1ccccc1Cl)S(=O)(=O)c1ccccc1 | CI | 0 |
COC(=O)c1ccc(C=CS(=O)(=O)c2ccccc2)cc1 | CI | 0 |
C=CCC1(C)CCCCC1(O)CS(=O)c1ccccc1 | CI | 0 |
O=S(CC1(O)CCCCC1)c1ccccc1 | CI | 0 |
CC12CCC3C(CCC4(C=N)CC(=O)CCC34C)C1CCC2O | CI | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C | CI | 0 |
CC1=C2C(O)C(C(C)CO)C(O)CC2(C)C(O)CC1 | CI | 0 |
C=C(C)C1CC=C2C(O)CC(O)C(C)C2(C)C1 | CI | 0 |
CC(=O)OCC1C(OC(C)=O)CC2OC(=O)CC21 | CI | 0 |
CCC1(O)CC2CC(=O)OC2C1O | CI | 0 |
O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O | CI | 0 |
O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O | CI | 0 |
COc1ccc2c(c1OC)CN(C)CCc1cc3c(c(OC)c1C(=O)C2)OCO3 | CI | 0 |
COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3 | CI | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=CC=Nc2c(NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)nc(OC)n(C)c2=O)c(=O)n1C | CI | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=CC=Nc2c(NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C | CI | 0 |
COc1nc(O)c(N=CC=Nc2c(O)nc(OC)nc2NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | CI | 0 |
CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | CI | 0 |
NC(CCc1ncc(-c2ccccc2)s1)C(=O)O | CI | 0 |
Cc1nc(N)c(-c2ccccc2)s1 | CI | 0 |
CCCC[Sn](CCCC)(Sc1cccc2cccnc12)Sc1cccc2cccnc12 | CI | 0 |
C=C[Sn](C=C)(Sc1cccc2cccnc12)Sc1cccc2cccnc12 | CI | 0 |
O=C1C=C(Br)c2c(-c3ccccc3)oc3cccc1c23 | CI | 0 |
O=C1C=Cc2c(-c3ccccc3)oc3cccc1c23 | CI | 0 |
COc1cc(O)c(C(=O)C2Cc3ccccc32)c(OC)c1 | CI | 0 |
O=C(c1c(O)cc(O)cc1O)C1Cc2ccccc21 | CI | 0 |
Cc1ccc2c(n1)C(N1CCOCC1)=CC(=O)C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCOCC1 | CI | 0 |
OCC1OC(n2ccc3cnccc32)CC1O | CI | 0 |
OCC1OC(n2ccc3c(O)nccc32)CC1O | CI | 0 |
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC2 | CI | 0 |
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(C)=O)CC2 | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)OCC | CI | 0 |
COc1ccc(C)cc1-c1ccc(-c2cc(C)ccc2OC)o1 | CI | 0 |
CCOC(=O)C1C=CC(C)C2CCCCC12N1CCCC1 | CI | 0 |
COC(=O)C1C=CCC2CCCCC21N1CCCC1 | CI | 0 |
C=CC1(O)CCCC2=C(C(=O)OCC)CCC21C | CI | 0 |
CC1=C2CCC(O)CC2(C)C(O)C1C | CI | 0 |
COCCN1C2=CCCCC2=Nc2c(N)nc(N)nc21 | CI | 0 |
COCCN1C2=CCCCC2=Nc2c(O)nc(N)nc21 | CI | 0 |
O=C1NC2CCCCCC2C12CCCCC2 | CI | 0 |
O=C1NC2C(O)CCCCC2C12CCCCC2 | CI | 0 |
O=C1NC2(CCCCC2)C2CCCCCC12 | CI | 0 |
O=C1NC2(CCCCC2)C2CCCCC(O)C12 | CI | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C#Cc1ccc([N+](=O)[O-])cc1.Cl | CI | 0 |
O=C(C#Cc1ccccc1)N1c2ccccc2CC1c1c[nH]c2ccccc12 | CI | 0 |
CC(=O)OC12CCCCC1C1(CCCC1)NC2=O | CI | 0 |
O=C1NC2(CCCC2)C2CCCCC12O | CI | 0 |
CCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | CI | 0 |
CC=CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1[nH]c2ccccc2c1C1CC(=O)NC1=O | CI | 0 |
O=C1CC(c2c[nH]c3ccccc23)C(=O)N1 | CI | 0 |
O=C1CC(c2c[nH]c3ccccc23)C(=O)N1c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1 | CI | 0 |
OCc1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)c1CO | CI | 0 |
O=C(O)c1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)c1C(=O)O | CI | 0 |
COc1cc2c(cc1OC)C1C=NC(C(=O)O)(C2)c2ccccc21 | CI | 0 |
COc1cc2c(cc1OC)C1C=NC(C2)c2cc(OC)c(OC)cc21 | CI | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12c1ccccc1NC2c1ccc(OC)c(OC)c1 | CI | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12c1ccccc1N(C(C)=O)C2c1ccc(OC)c(OC)c1 | CI | 0 |
CCN(CC)c1ccc(N=C2C=C(Cl)C(=O)c3ncccc32)c(C)c1 | CI | 0 |
CCN(CC)c1ccc(N=C2C=CC(=O)c3ncccc32)c(C)c1 | CI | 0 |
CCN(CC)c1ccc(N=C2C=CC(=C(C#N)C#N)c3ccccc32)c(C)c1 | CI | 0 |
CN(C)c1ccc(N=C2C=CC(=C(C#N)C#N)c3ccccc32)cc1 | CI | 0 |
CC(=O)OC1CCC2C3CCC4Nc5c(cnn5-c5ccccc5)CC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4Nc5c(cnn5-c5ccccc5)CC4(C)C3CCC12C | CI | 0 |
CC(=O)OC1CCC2C3CCC4Nc5[nH]ncc5CC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4Nc5[nH]ncc5CC4(C)C3CCC12C | CI | 0 |
CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC(C#N)C(=O)N2 | CI | 0 |
CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC(=O)N2 | CI | 0 |
CC12CCC3C(CCC4=CC(=O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | CI | 0 |
CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cn[nH]c5NC4(C)CCC32)C1 | CI | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1Cc1cn[nH]c1N2 | CI | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNc2ccc(S(=O)(=O)NC(=N)N)cc2)c2ccccc21 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3[n+]([O-])c3ccccc23)cc1 | CI | 0 |
O=C1CC23CCCCCCCCCCC2(C1)CC(=O)C3 | CI | 0 |
CC(C)(C)OC(=O)C1C(=O)C(C(=O)OC(C)(C)C)C23CCCCCCCCCCC12C(C(=O)OC(C)(C)C)C(=O)C3C(=O)OC(C)(C)C | CI | 0 |
O=C(O)C1=C(O)C(C(=O)O)C23CCCCCCCCCCC12C(C(=O)O)C(O)=C3C(=O)O | CI | 0 |
COC1=C(C(=O)OC(C)(C)C)C23CCCCCCCCCCC2(C(C(=O)OC(C)(C)C)=C(OC)C3C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)C(Cc1c(C=O)[nH]c2ccccc12)(NC(=O)c1ccccc1)C(=O)OCC | CI | 0 |
C=C(CCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1CSCC)C(=O)OC | CI | 0 |
COC(=O)C(=O)OC1(C(C)=O)CC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12 | CI | 0 |
CC(=O)OC1(C(C)=O)CC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12 | CI | 0 |
CCOC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 | CI | 0 |
COC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 | CI | 0 |
COc1cc2c3c(c1OC)-c1cc4c(cc1CC3(C#N)N(C(=O)c1ccccc1)CC2)OCO4 | CI | 0 |
N#CC12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 | CI | 0 |
COc1cc2c3c(c1OC)-c1c(ccc4c1OCO4)CC3(C#N)N(C(=O)c1ccccc1)CC2 | CI | 0 |
N#CC12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 | CI | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1c3ccccc3C2C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(Br)c3ccccc3C2(Br)C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COc1cc2c3c(c1OC)-c1ccccc1C(C(OC(C)=O)c1ccccc1)C3N(C)CC2 | CI | 0 |
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