smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cccc(C)c1NC(=S)NC=C(C(N)=O)C(N)=O | CI | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(N)=O | CI | 0 |
NC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(N)=O | CI | 0 |
N#CC(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1CC)C(=O)OCC | CI | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(N)=O | CI | 0 |
CC(=O)Nc1cc(Cl)cc(Cl)c1O | CI | 0 |
COc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1 | CI | 0 |
COc1cc(CC(C)=O)cc(OC)c1 | CI | 0 |
Nc1cc(Cl)cc(Cl)c1O | CI | 0 |
NC(=O)C(=CNC(=S)Nc1ccccc1)C(N)=O | CI | 0 |
N#CC(=CNC(=S)NCc1ccccc1)C(N)=O | CI | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1ccccc1Cl)C(=O)OCC | CI | 0 |
Cc1cccc(C)c1NC(=S)NC=C(C#N)C(N)=O | CI | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1c(CC)cccc1CC)C(=O)OCC | CI | 0 |
NC(=O)C(=CNC(=S)NCc1ccccc1)C(N)=O | CI | 0 |
CCOc1ccc(NC(=S)NC=C(C#N)C(N)=O)cc1 | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1cc(C)ccc1C)C(=O)OCC | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)OCC | CI | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O | CI | 0 |
N#CC(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(N)=O | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(OCC)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)OCC | CI | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C#N | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC | CI | 0 |
CCOc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)cc1 | CI | 0 |
CC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-].[ClH2+] | CI | 0 |
COC(=O)C(O)=CC(=O)c1ccc(Cl)cc1.[NaH] | CI | 0 |
COC(=O)C(O)=CC(=O)c1ccc(OC)cc1.[NaH] | CI | 0 |
CN(C)c1ccc(C=C(C#N)C(N)=C(C#N)C#N)cc1 | CM | 1 |
C[N+](C)(C)N=Cc1ccc(O)c(O)c1.[I-] | CI | 0 |
COc1cccc(C=NNC(=O)C[NH+](C)C)c1O.[Cl-] | CI | 0 |
COc1cc(C(CN)N(C)C)cc(OC)c1OC.Cl | CI | 0 |
N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1 | CI | 0 |
CCN(CC)CCN(C(=O)C(C)(C)C)c1ccccc1N | CI | 0 |
CCC[Pb](CCC)(CCC)NS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
COc1cccc(C=C(C#N)C#N)c1OC | CI | 0 |
N#CC(C#N)=CC=Cc1ccccc1[N+](=O)[O-] | CI | 0 |
N#CC(C#N)=Cc1cc(Cl)ccc1O | CI | 0 |
CCN(CC)c1ccc(NC(=S)NN(C)C)cc1 | CI | 0 |
CSc1ccc(NC(=S)NN(C)C)cc1 | CI | 0 |
CCN(CC)c1ccc(NC(=S)NN)cc1 | CI | 0 |
OC(CC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=NNc1ccccc1)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
OC(CC=NNc1ccccc1)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
COc1cc(CNC(=O)CCCCCCCCC=CBr)ccc1O | CI | 0 |
O=[N+]([O-])c1ccc(NN=CCC(O)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1 | CI | 0 |
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCOC(CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1)OCC | CI | 0 |
NN=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | CI | 0 |
ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | CI | 0 |
N#CC(C#N)=CC=Cc1c(Cl)cccc1Cl | CI | 0 |
OC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1ccccc1 | CI | 0 |
CC(=O)C=Cc1cc([N+](=O)[O-])ccc1O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC(NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC(CO)NC(=O)OCc1ccccc1 | CI | 0 |
N#CC(=CNC(=S)Nc1ccccc1)C(N)=O | CI | 0 |
N#CC(C#N)=CNC(=S)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOc1ccc(NC(=S)NC=C(C#N)C#N)cc1 | CI | 0 |
Cc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)c(C)c1 | CI | 0 |
COc1cccc(CCCCCCCC(=O)O)c1 | CI | 0 |
COc1ccc(Cl)c(CCCCCCCC(=O)O)c1 | CI | 0 |
COc1c(Cl)cc(Cl)c(CCCCCCCC(=O)O)c1Cl | CI | 0 |
O=C(O)CCCCCCCc1cc(O)ccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(Br)c(CCCCCCCC(=O)O)c1 | CI | 0 |
O=C(O)CCCCCCCc1cccc(OCCO)c1 | CI | 0 |
O=C(O)CCCCCCCc1cccc(OCCOCCO)c1 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc(N(CCC(=O)O)CCC(=O)O)c(I)c1 | CM | 1 |
COC(=O)C(C#N)=CNC(=S)Nc1ccccc1 | CI | 0 |
C=CNC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccc(NC(=O)C(=CNC(=S)NNC(C)=O)C(C)=O)cc1 | CI | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)NNC(C)=O)C(C)=O | CI | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1 | CI | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1OC | CI | 0 |
C=C(C)CNC(=S)N(N)c1ccc(OC)cc1 | CI | 0 |
COc1ccccc1NC(=O)C(=CNC(N)=S)C(C)=O | CI | 0 |
CC(=O)C(=CNC(=S)C(N)=S)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)NNC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
C=CCNC(=S)NC=Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=S)NC=Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)NNC(=S)NC=Cc1c(C)ccc([N+](=O)[O-])c1[N+](=O)[O-] | CI | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)C(N)=S)C(C)=O | CI | 0 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)c1ccccc1)N(NC(=O)OCC)C(=O)OCC | CI | 0 |
COC(=O)C=Cc1ccc(OP(=O)(O)O)c(OC)c1 | CI | 0 |
COc1cc(C=CC(C)=O)ccc1OP(=O)(O)O | CI | 0 |
COc1ccc(N=CC=CC(=CCOC(C)=O)OC(C)=O)cc1 | CI | 0 |
COc1ccc(NCC=CC(=CCOC(C)=O)OC(C)=O)cc1 | CI | 0 |
COc1cc(CC(C)N)cc(OC)c1.Cl | CI | 0 |
COc1cc(CC(C)NC(C)=O)cc(OC)c1 | CI | 0 |
CNNC(=NS(=O)(=O)c1cc(C#N)c(NNC)cc1S)NNC | CI | 0 |
Cc1cc(S(=O)(=O)N=C(NN)NCC(=O)NN)c(S)cc1Cl | CI | 0 |
CCN(CC)CCC(=O)C=Cc1ccc(Cl)c(Cl)c1.Cl | CI | 0 |
CC(C)(NO)C(=NO)c1ccccc1 | CI | 0 |
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