smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=c1cc(CBr)c2ccc(O)cc2o1 | CI | 0 |
CCOC(=O)Cc1cc(=O)oc2cc(O)ccc12 | CI | 0 |
CC(C)OCC(O)COc1ccc2ccc(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2cc(OCC(O)COC(C)C)ccc12 | CI | 0 |
Cc1c(Cl)c(=O)oc2cc(OCC(O)COC(C)C)ccc12 | CI | 0 |
Cc1c(C)c2ccc(OCC(O)COC(C)C)c(C)c2oc1=O | CI | 0 |
CC(C)OCC(O)COc1cc(=O)oc2ccccc12 | CI | 0 |
Cc1cc(=O)oc2c(CNC(CC(C)C)C(=O)O)c(O)ccc12 | CI | 0 |
Cc1cc(=O)oc2c(CNC(C)C(=O)O)c(O)ccc12 | CI | 0 |
Cc1cc(=O)oc2c(CNC(CO)C(=O)O)c(O)ccc12 | CI | 0 |
Cc1cc(=O)oc2c(CNC(C(=O)O)C(C)O)c(O)ccc12 | CI | 0 |
CSCCC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O | CI | 0 |
CC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O | CI | 0 |
O=c1ccc2cc(O)ccc2o1 | CI | 0 |
CC=C(C)C(=O)c1c(OCC)cc(OCC)c2c(CCC)cc(=O)oc12 | CI | 0 |
CCCc1cc(=O)oc2c(C=O)c(O)cc(O)c12 | CI | 0 |
CC=C(C)C(=O)c1c(O)cc(O)c2ccc(=O)oc12 | CI | 0 |
C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 | CI | 0 |
C=C(C)C(O)C(OCC)c1c(OC)ccc2ccc(=O)oc12 | CI | 0 |
C=C(C)C(OC(C)=O)C(OCC)c1c(OC)ccc2ccc(=O)oc12 | CI | 0 |
C=C(C)C(OC(C)=O)C(OC(C)=O)c1c(OC)ccc2ccc(=O)oc12 | CI | 0 |
COc1ccc2c(C)cc(=O)oc2c1OC | CI | 0 |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1OC(C)=O | CI | 0 |
COc1cc(OC)c2c(C)cc(=O)oc2c1 | CI | 0 |
CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1 | CI | 0 |
COc1cc2oc(=O)cc(C)c2cc1OC | CI | 0 |
CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O | CI | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1O | CI | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1OC | CI | 0 |
COc1cc2oc(=O)cc(C)c2c(OC)c1OC(C)=O | CI | 0 |
CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1OC(=O)CCC | CI | 0 |
CCCC(=O)Oc1cc(OC(=O)CCC)c2c(C)cc(=O)oc2c1 | CI | 0 |
CCOC(=O)Cc1c(C)c2ccc(OC(C)=O)c(OC(C)=O)c2oc1=O | CI | 0 |
COc1ccc2c(C)cc(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2cc(O)c(O)cc12 | CI | 0 |
CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | CI | 0 |
CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O | CI | 0 |
O=c1ccc2ccc(S)cc2o1 | CI | 0 |
CN(C)C(=S)Oc1ccc2ccc(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2cc(SC(=O)N(C)C)ccc12 | CI | 0 |
CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12 | CI | 0 |
O=Nc1ccc(O)c2ncccc12 | CI | 0 |
Oc1c(Cl)cc(Cl)c2cccnc12 | CI | 0 |
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O | CI | 0 |
Cc1cnc2cc(Cl)ccc2c1NCCN(CC(C)C)CC(C)C.O=P(O)(O)O | CI | 0 |
CCCCN(CCCC)CCCCNc1c(C)cnc2cc(Cl)ccc12.O=P(O)(O)O | CI | 0 |
CC(=O)c1c(O)nc2cc(Cl)ccc2c1O | CI | 0 |
COc1ccc2nc(O)c(C(C)=O)c(O)c2c1 | CI | 0 |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O | CI | 0 |
O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O | CI | 0 |
O=Cc1c(O)nc2ccccc2c1O | CI | 0 |
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O | CI | 0 |
Oc1ccc(I)c2cccnc12 | CI | 0 |
COc1cc(NCCCCCNC(=N)NC#N)c2ncccc2c1 | CI | 0 |
OCCN(CCO)CCCNc1ccnc2cc(Cl)ccc12 | CI | 0 |
COc1cc(NCCCNCC(C)(C)C)c2ncccc2c1 | CI | 0 |
CC(C)NCCCCCNc1cccc2cccnc12 | CI | 0 |
CCN(CC)CCCCCCNc1cc(C)cc2cccnc12.O=C(O)C(=O)O | CI | 0 |
COc1cc(NCCN(CC(C)C)C(C)C(C)C)c2ncccc2c1 | CI | 0 |
CCc1c(O)nc2ccc(N)cc2c1C | CI | 0 |
Oc1ccc(CCl)c2cccnc12 | CI | 0 |
Oc1cc(O)c2ccccc2n1 | CI | 0 |
Nc1cc(F)c2cccnc2c1O | CI | 0 |
Nc1cc(I)c2cccnc2c1O | CI | 0 |
O=Nc1c(O)nc2ccccc2c1O | CI | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(O)nc2c1O | CI | 0 |
CN(C)c1ccc2nc(CC(O)(C(F)(F)F)C(F)(F)F)ccc2c1 | CI | 0 |
CC(=O)c1cc(I)c(O)c2ncccc12 | CI | 0 |
Cc1cc(NC(=O)NCC(Cl)=CCl)c2ccccc2n1 | CI | 0 |
O=C(NCC=CBr)Nc1cnc2ccccc2c1 | CI | 0 |
O=C(NCC(Br)=CBr)Nc1cnc2ccccc2c1 | CI | 0 |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | CI | 0 |
Cc1c(O)nc2ccccc2c1O | CI | 0 |
O=Nc1cc(S(=O)(=O)O)c2cccnc2c1O | CI | 0 |
Cc1cc(O)nc2cc(N(C)C)ccc12 | CI | 0 |
O=C(O)c1cnc2cc(O)ccc2c1O | CI | 0 |
N#Cc1cc2ccccc2nc1SN | CI | 0 |
O=C(O)c1cc2ccccc2nc1O | CI | 0 |
NC(=S)NN=Cc1c(O)nc2ccc(Cl)cc2c1O | CI | 0 |
CCCc1cc2c(O)c(C(=O)OC)cnc2cc1N(CC)CC | CI | 0 |
CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC | CI | 0 |
CCOC(=O)CNCc1cc(O)nc2cc(Cl)ccc12 | CI | 0 |
O=C(O)c1cc(O)c2cccc(O)c2n1 | CI | 0 |
COc1cc(NCCNC(=N)NC#N)c2ncccc2c1 | CI | 0 |
Oc1nc2ccccc2c(O)c1O | CI | 0 |
O=NNc1ccc2ccccc2n1.[NaH] | CI | 0 |
Oc1cccc2cccnc12 | CI | 0 |
CC(C(N)=O)N(C)C(=O)c1cnc2ccccc2c1 | CI | 0 |
COc1ccc2nc(O)cc(C)c2c1[N+](=O)[O-] | CI | 0 |
N#CC(=Cc1ccnc2ccccc12)C(N)=C(C#N)C#N | CI | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12.Cl | CI | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12.Cl | CI | 0 |
COc1cc(OC)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | CI | 0 |
CNc1ccc2nc(O)ccc2c1[N+](=O)[O-] | CI | 0 |
CC(=O)N(C)c1ccc2ncccc2c1[N+](=O)[O-] | CI | 0 |
CNc1ccc2ncccc2c1[N+](=O)[O-] | CI | 0 |
Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nccc(NCCCO)c12 | CI | 0 |
COc1ccc([N+](=O)[O-])c2c(NCC(O)CO)ccnc12.Cl | CI | 0 |
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