smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(C)c(C)c(C(=O)OCC(C)(C)C)c1C | CI | 0 |
COc1cccc(N)c1N | CI | 0 |
Br.CCN(CC)C(C)(C)C(=O)C=Cc1ccc(C)cc1 | CI | 0 |
Br.CCN(CC)CC(C)(C)C(=O)C=Cc1ccc(C=CC(=O)C(C)(C)CN(CC)CC)cc1 | CI | 0 |
C=C(CN(C)C)C(=O)c1ccc(OC)cc1.Cl | CI | 0 |
Br.CCN(CC)CCN(C)CC(C)(C)C(=O)C=Cc1ccccc1 | CI | 0 |
NC(=O)c1cccc(OCC(O)CO)c1 | CI | 0 |
O=C(C=CC(Cl)(Cl)Cl)Nc1ccc(Cl)cc1 | CI | 0 |
CCCC(=O)Nc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N | CI | 0 |
COc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F | CI | 0 |
COc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1N | CI | 0 |
CN(C)CCN(C)CCC(=O)C=Cc1ccccc1.Cl | CI | 0 |
CC(=O)C(=Cc1ccc(C=C(C(C)=O)C(C)=O)cc1)C(C)=O | CI | 0 |
Fc1ccc(SC(CCl)CCl)cc1 | CI | 0 |
Br.CCN(CC)OC(=O)C=Cc1ccccc1 | CI | 0 |
Br.CCN(CC)CCOC(=O)C=Cc1ccccc1 | CI | 0 |
O=C(O)c1ccc(CI)cc1 | CI | 0 |
O=CNC=Cc1ccccc1 | CI | 0 |
COc1ccc(OC)c(C=CNC=O)c1 | CI | 0 |
O=CNC=Cc1cc(O)ccc1O | CI | 0 |
COc1ccc(OC)c(C=C[N+](=O)[O-])c1 | CI | 0 |
CC(C)(CO)[N+](=O)[CH-]c1ccccc1 | CI | 0 |
CCSSc1ccccc1C(=O)NC(CC)CO | CI | 0 |
COc1cc(C(=O)CBr)c(OC)cc1C | CI | 0 |
COc1cc(C(O)CCBr)c(OC)cc1C | CI | 0 |
O=CNC=Cc1ccccc1O | CI | 0 |
N#CCc1c(F)c(F)c(F)c(F)c1F | CI | 0 |
Nc1cc(F)ccc1CC(=O)O.[NaH] | CI | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(N)=O | CI | 0 |
ON=Cc1cc(I)cc(I)c1O | CI | 0 |
CC(C)=CCCC(C)=CCc1cc(O)c(Br)cc1O | CI | 0 |
CCCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1O | CI | 0 |
COc1cc(O)c(C=NO)c(OC)c1 | CI | 0 |
CCCCOP(=O)(OCCCC)c1ccccc1 | CI | 0 |
COc1ccc(OC)c(CCCC(=O)O)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)OC(F)(F)C(F)(F)F)cc1 | CI | 0 |
CCOC(=O)CC(C)P(c1ccccc1)C(C)CC(=O)OCC | CI | 0 |
CC(=O)N(c1ccccc1)[Si](C)(C)C | CI | 0 |
COc1ccc(NCCC=C[Si](C)(C)C)cc1 | CI | 0 |
C=C(CCCCOCOCCOC)c1ccccc1 | CI | 0 |
COc1ccc(C=O)c(NC(=O)C(C)C)c1 | CI | 0 |
CCN(CC)[Se]c1ccccc1 | CI | 0 |
C#CC(CCCC)OC(=O)NC(C)c1ccccc1 | CI | 0 |
CCCCCCC=CCCCCCCCCCc1cccc(OC)c1O | CI | 0 |
CCCCCCC=CCCCCCCCCC(=O)c1cccc(OC)c1OC | CI | 0 |
C=CC=CNC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(C=CC(=O)OC(C)(C)C)=CSc1ccccc1 | CI | 0 |
N#CC(=CSc1ccccc1)C(=O)O | CI | 0 |
COC(=O)C(C#N)=CSc1ccccc1 | CI | 0 |
N#CC(C#N)=CSc1ccccc1 | CI | 0 |
COC(=O)C(C=O)=CSc1ccccc1 | CI | 0 |
CCOC(=O)C(C#N)=CSc1ccccc1 | CI | 0 |
CC(C#N)NCc1ccccc1 | CI | 0 |
C=CCNC(=Nc1cccc(C(=O)O)c1)S[Au].[NaH] | CI | 0 |
C=CCOc1ccc(N)c([N+](=O)[O-])c1 | CI | 0 |
NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl | CI | 0 |
COC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(O)C(NC(=O)C(CCCN)NC(=O)C(CC(O)CNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NC(CC(O)CNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | CI | 0 |
Cc1cc(C)c(S(=O)(=O)ONC(=O)OC(C)(C)C)c(C)c1 | CI | 0 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(N)=O | CI | 0 |
O=C(CCCl)Nc1c(Cl)cccc1Cl | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccccc1 | CI | 0 |
Cc1c(Cl)cccc1NC(=O)C(Cl)=C(Cl)C(=O)O | CI | 0 |
O=C(O)C(Cl)=C(Cl)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccc(Cl)c(Cl)c1Cl | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
Cc1ccc(NC(=O)C(Cl)=C(Cl)C(=O)O)cc1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(Cl)=C(Cl)C(=O)O | CI | 0 |
Cc1cccc(C)c1NC(=O)C(Cl)=C(Cl)C(=O)O | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1cccc(Cl)c1 | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
COc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(=O)NN)cc1 | CI | 0 |
CCC(CC(=O)CCC(=O)Nc1ccc(C)c(C)c1)=NNC(=O)C(N)=O | CI | 0 |
CC(C)(C)C(CC(=O)CCC(=O)Nc1ccc(Cl)cc1)=NNC(N)=S | CI | 0 |
CCCCN(CCCC)C(=O)C(=O)CC(=O)c1ccc(Br)cc1 | CI | 0 |
CCCCC(C(=O)C(=O)Nc1ccccc1CC)C(=O)C(C)C | CI | 0 |
CC(=O)CC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
CC(=O)CC(=O)CCCC(=O)Nc1ccc(Cl)cc1C | CI | 0 |
N#Cc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCl | CI | 0 |
O=C(O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CCCN(CCC)C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CC(C)OC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CN(C)C(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
NC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CCCNC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CCCCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | CI | 0 |
CCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | CI | 0 |
NC(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)NC(=N)SCc1ccccc1.Cl | CI | 0 |
COc1ccc(OC)c(C(C)=NNC(N)=S)c1 | CI | 0 |
O=C(CO)CC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
CC(=O)CC(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
CC(C)(C)NC(=NO)c1ccccc1 | CI | 0 |
CCOC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O | CI | 0 |
CCNCC(O)c1ccc(N)c([N+](=O)[O-])c1.Cl | CI | 0 |
CC(COc1ccccc1)=NNC(N)=S | CI | 0 |
CC(CCc1ccccc1)=NNC(N)=S | CI | 0 |
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