smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=S(=O)(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
O=S(=O)(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 | CI | 0 |
Nc1ccc2c(c1)C(=O)OC2(C(F)(F)F)C(F)(F)F | CI | 0 |
COC1OC(=O)c2ccccc21 | CI | 0 |
CCCCCCCCCCCCCCC1OC(=O)c2ccccc21 | CI | 0 |
Cc1ccc2nc3nc(C)c(C)nc3nc2c1 | CI | 0 |
Oc1nc2nc3ccccc3nc2nc1O | CI | 0 |
Clc1nc2nc3ccccc3nc2nc1Cl | CI | 0 |
Oc1nc2nc3ccccc3nc2nc1O.[KH] | CI | 0 |
COc1ccc(OC)c2[nH]c(CCc3nc4c(OC)ccc(OC)c4[nH]3)nc12 | CI | 0 |
COc1cc2nc(CC(O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC | CI | 0 |
COc1cc2nc(C(O)C(O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC | CI | 0 |
COc1cc2nc(CCc3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC | CM | 1 |
CCOC(=O)CN(c1sc(C)c(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc(C)c1-c1ccccc1 | CI | 0 |
CCOC(=O)CN(c1scc(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCOC(=O)CCCN(c1sc(C)c(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 | CI | 0 |
COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4 | CI | 0 |
COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 | CI | 0 |
COC(=O)C(O)C(O)(CCC(C)C)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 | CI | 0 |
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(O)CC1C(C)(C)CCCC21C | CI | 0 |
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(OC=O)C(O)C1C(C)(C)CCCC21C | CI | 0 |
CC(=O)OC1CC2C(C)(C)CCCC2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O | CI | 0 |
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O | CI | 0 |
c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1 | CI | 0 |
COc1ccc2c3c([nH]c2c1)CCN(Cc1ccccc1)C3.Cl | CI | 0 |
Cl.Fc1ccc2c3c([nH]c2c1)CCN(Cc1ccccc1)C3 | CI | 0 |
COc1cc2c3c([nH]c2c(OC)c1OC)CCN(Cc1ccccc1)C3.Cl | CI | 0 |
CCOC(=O)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)s1 | CI | 0 |
CCOC(=O)CN(c1sc(C)c(CC)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc(C)c1C | CI | 0 |
CCOC(=O)CN(c1sc(C)c(C)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(C)C(NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C)NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CCOC(=O)CNC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1 | CI | 0 |
NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(N)=O)NC(=O)OCc1ccccc1 | CI | 0 |
O=C(NC(CSSCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1 | CI | 0 |
CCN(CC)c1ccc(N=Cc2cc(=O)n(C)c3ccccc23)cc1 | CI | 0 |
Cn1c(=O)cc(C=Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 | CI | 0 |
Cn1c(=O)cc(C=Nc2ccc(O)cc2)c2ccccc21 | CI | 0 |
Cn1c(=O)cc(C=Nc2ccc(C(=O)O)cc2)c2ccccc21 | CI | 0 |
Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1 | CI | 0 |
Cc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1 | CI | 0 |
O=S(=O)(O)O.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1 | CI | 0 |
Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
CC(=O)OCC1OC(n2cnc([N+](=O)[O-])c2Br)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=[N+]([O-])c1ncn(C2OC(CO)C(O)C2O)c1S | CI | 0 |
NC(=[Se])c1ncn(C2OC(CO)C(O)C2O)c1N | CI | 0 |
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC=O | CI | 0 |
CCOC(=O)c1[nH]c2c(OCC)nc(OCC)nc2c1Br | CI | 0 |
O=C(O)c1[nH]c2c(O)nc(O)nc2c1Br | CI | 0 |
Nc1nc(O)c2[nH]ccc2n1 | CI | 0 |
Cn1ccc2nc(O)nc(S)c21 | CI | 0 |
CC1=CC(C)(C)C(C#N)(C#N)C(N)=C1C#N | CI | 0 |
COC(=O)C1=C(O)C(O)=C(C(=O)OC)CC1.[NaH] | CM | 1 |
NC(CCP(=O)(O)CCC1C=CC=CC1)C(=O)O | CI | 0 |
NC(CCOCCP(=O)(O)CCC1C=CC=CC1)C(=O)O | CI | 0 |
CN(C)CC1(C)Cc2ccsc2C1O | CI | 0 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CC2 | CI | 0 |
CCOC(=O)c1c(N)sc2c1C(C)(C(=O)OCC)CC2 | CI | 0 |
CCOC(=O)C1(C)CCc2sc(N)c(C#N)c21 | CM | 1 |
COc1ccc2c(c1)OCC(O)(c1ccccc1)C2=O | CI | 0 |
C=CC(C)(C)C1Oc2cc(O)ccc2C(=O)C1c1ccc(OC)c(OC)c1O | CI | 0 |
COc1ccc(C2(CN(C)C)COc3cc(OC)c(OC)cc3C2=O)cc1OC | CI | 0 |
COc1ccc(C2COc3c(ccc(OC)c3OC)C2=O)cc1OC | CI | 0 |
O=C(O)c1c2ccccc2nc2nc(O)nc(O)c12 | CI | 0 |
Cc1nc(O)nc2nc3cc(Cl)cc(Cl)c3c(NC(C)(CO)CO)c12 | CI | 0 |
CCOc1ccc2nc3nc(O)nc(C)c3c(NC(C)(CO)CO)c2c1 | CI | 0 |
CCOc1ccc2nc3nc(O)nc(C)c3c(NCCCN(CC)CC)c2c1 | CI | 0 |
O=P1(O)c2ccccc2Oc2ccccc21 | CI | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1O2 | CI | 0 |
Cc1cc([N+](=O)[O-])c2c(c1)P(=O)(O)c1cc(C)cc([N+](=O)[O-])c1O2 | CI | 0 |
O=C(O)c1cc([N+](=O)[O-])c2c(c1)P(=O)(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1O2 | CI | 0 |
CCNc1ncc2nc(CC(=O)OC)c(=O)n(CC)c2n1 | CI | 0 |
CNc1ncc2nc(C(=O)O)c(=O)n(C)c2n1 | CI | 0 |
CNc1ncc2nc(C)c(=O)n(C)c2n1 | CI | 0 |
CCOC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O | CI | 0 |
O=S(=O)(SSS(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(SSS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
O=S(=O)(SSS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)SSS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | CI | 0 |
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O | CI | 0 |
CC1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3 | CI | 0 |
CC(=O)OC1C(C)(O)C2CCC3C4(C)CCCC(C)(C)C4CCC13C2 | CI | 0 |
COC1(C)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3 | CI | 0 |
Nc1nc(SCc2ccccc2)c2ncn(CCO)c2n1 | CI | 0 |
N#Cc1ccccc1CSc1ncnc2[nH]cnc12 | CM | 1 |
N#Cc1cccc(CSc2ncnc3[nH]cnc23)c1 | CI | 0 |
N#Cc1ccc(CSc2ncnc3[nH]cnc23)cc1 | CI | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cc([N+](=O)[O-])ccc2O)cc1 | CI | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccccc2O)cc1 | CI | 0 |
Sc1ccccc1C1N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2cc(Cl)cc(Cl)c2O)c(OC)c1 | CI | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2CCC1N2C | CI | 0 |
CC(=O)OC1CC2CC(=O)CC1N2C | CI | 0 |
CN1C2CC(=O)CC1C(O)C2O | CI | 0 |
N#CN1C2CCC1CC(=O)C2 | CI | 0 |
Cc1ncc(CCl)c2c1OC(C)(C)OC2 | CI | 0 |
Cc1ncc(C(N)=O)c2c1OC(C)(C)OC2 | CI | 0 |
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