smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC1=C(C)C(=O)c2nc(COC(C)=O)ccc2C1=O | CI | 0 |
COC1=C(C)C(=O)c2nccc(C)c2C1=O | CI | 0 |
COC1=C(C)C(=O)c2nc(Cl)cc(C)c2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2cccnc2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(Cl)nc2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(C)nc2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(COC(C)=O)nc2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2c(C)ccnc2C1=O | CI | 0 |
CCCCCCCCC1=C(OC)C(=O)c2c(C)cc(Cl)nc2C1=O | CI | 0 |
CCCCCCCCCCCCC1=C(OC)C(=O)c2cccnc2C1=O | CI | 0 |
CCCCCCCCCCCCC1=C(OC)C(=O)c2ccc(C)nc2C1=O | CI | 0 |
CCCC1=C(OC)C(=O)c2c(C)cc(Cl)nc2C1=O | CI | 0 |
CCN(CC)C(=O)N1CCN(C)CC1 | CI | 0 |
S=C(S)N1CCNCC1 | CI | 0 |
O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | CI | 0 |
CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1 | CI | 0 |
O=CN1CCN(C=O)C(O)C1O | CI | 0 |
CCOC(=O)C(CN1CCN(CC(NC=O)(C(=O)OCC)C(=O)OCC)CC1)(NC=O)C(=O)OCC | CI | 0 |
CC1CN(C(=O)CCOS(C)(=O)=O)C(C)CN1C(=O)CCOS(C)(=O)=O | CI | 0 |
CCN(CC)CCNCC(O)CN1CCN(C)CC1 | CI | 0 |
CC(=O)NN1CCN(C)CC1 | CI | 0 |
CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O | CI | 0 |
CCOCCOCCCNCC(=O)N1CCN(C(=O)CNCCCOCCOCC)CC1 | CI | 0 |
ClCCCN1CCN(CCCl)CC1 | CI | 0 |
S=CN1CCN(C=S)CC1 | CI | 0 |
CC(C)=CC(=O)N1CCN(C(=O)C=C(C)C)CC1 | CI | 0 |
O=CN1CCN(C=S)CC1 | CI | 0 |
CC(=O)N1CCN(C=S)CC1 | CI | 0 |
CCOC(=O)N1CCN(C=S)CC1 | CI | 0 |
CCN(CC)C(=O)N1CCN(C=S)CC1 | CI | 0 |
N#CCCC(CC#N)N1CCN(C(CC#N)CCC#N)CC1 | CI | 0 |
COC(=O)CCN1CCN(CCO)CC1C | CI | 0 |
N#CCCC(CC#N)N1CCN(CCO)CC1 | CI | 0 |
CNC(=S)C(C#N)=C(N)N1CCN(C)CC1 | CI | 0 |
NNC(=S)N1CCN(C(=S)NN)CC1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1cc(OC)cc(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(F)cc1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(C#N)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1cc(OC)cc(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(C(=O)OC)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(F)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(C#N)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(C(=O)OC)cc1 | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O | CI | 0 |
COc1cc(OC)cc(Oc2nc3ccccc3nc2C(=O)O)c1 | CI | 0 |
COc1cc(Oc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC | CI | 0 |
N#Cc1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(F)cc1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C#N)cc1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C(=O)OC)cc1 | CI | 0 |
CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O | CI | 0 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | CA | 1 |
COC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)I | CA | 1 |
COC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)I | CA | 1 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)I | CA | 1 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Cl | CA | 1 |
CC1(Br)C(=O)NC(=O)N(C2CC(F)C(CO)O2)C1N=[N+]=[N-] | CA | 1 |
CC1(Br)C(=O)NC(=O)N(C2CC(N=[N+]=[N-])C(CO)O2)C1N=[N+]=[N-] | CA | 1 |
CC1(Cl)C(=O)NC(=O)N(C2CC(N=[N+]=[N-])C(CO)O2)C1N=[N+]=[N-] | CA | 1 |
CC1(Br)C(=O)NC(=O)N(C2CC(O)C(CO)O2)C1N=[N+]=[N-] | CM | 1 |
CC1(Cl)C(=O)NC(=O)N(C2CC(O)C(CO)O2)C1N=[N+]=[N-] | CI | 0 |
CCOC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
CCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
CCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | CI | 0 |
CC(C)OC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
CC(C)OC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | CI | 0 |
CCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | CA | 1 |
CCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | CI | 0 |
CCCCCCCCCCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | CI | 0 |
CCCCCCCCCCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | CI | 0 |
COc1ccccc1C=C1N=C(C)OC1=O | CI | 0 |
CC1=NC(=Cc2ccc(C)cc2)C(=O)O1 | CI | 0 |
COc1c(OC(C)=O)ccc(C=C2N=C(C)OC2=O)c1[N+](=O)[O-] | CI | 0 |
CC1=NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 | CI | 0 |
COc1cccc(C=C2N=C(Cl)OC2=O)c1O | CI | 0 |
CC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)O1 | CI | 0 |
COc1ccc(C=C2N=C(C)OC2=O)cc1 | CI | 0 |
CC1=NC(=Cc2ccc(F)cc2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccccc2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccc(Cl)cc2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccc(Br)cc2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccccc2C)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc(F)c2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc(Cl)c2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccccc2F)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc(Br)c2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccccc2Cl)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2cccc(C#N)c2)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccccc2Br)C(=O)O1 | CI | 0 |
CC1=NC(=Cc2ccc(C#N)cc2)C(=O)O1 | CI | 0 |
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