smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)C(F)=PC(F)(F)F | CI | 0 |
C=CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCCCC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC | CI | 0 |
CC(CCN(C)C)=NO.Cl | CI | 0 |
CC(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O | CI | 0 |
C=CCSSSCC=C | CI | 0 |
NCCN(CCN)[N+](=O)[N-]O | CI | 0 |
CONN(O)NC(C)C | CI | 0 |
CCN(CC)[N+](=O)[N-]OCOC | CI | 0 |
C=CO[N-][N+](=O)N(CC)CC | CI | 0 |
CCN(CC)[N+](=O)[N-]OS(=O)(=O)N(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(N(C)C)P(=O)(OC(C)C)OC(C)C.C[Sn](C)(Cl)Cl | CI | 0 |
CCOP(=O)(CC(C)P(=O)(OCC)OCC)OCC.CC[Sn](Cl)(Cl)CC | CI | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)CCl | CI | 0 |
CC[Ge](CC)(CC)OC(=O)CCC(=O)O[Ge](CC)(CC)CC | CI | 0 |
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCC | CI | 0 |
CC(=O)NC(CS)C(=O)[OH+][Pt-2](N)(N)[OH+]C(=O)C(CS)NC(C)=O | CI | 0 |
CC(C)(C)OC(=O)NCCC(N)=S | CI | 0 |
CON(C)C(=O)C(C)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NCC(C#N)CNC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(N)=O | CI | 0 |
COC(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O | CI | 0 |
CCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCC | CI | 0 |
CCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCC | CI | 0 |
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)CP(=O)(OC(C)C)OC(C)C | CI | 0 |
CCCCC(N)CSSCC(N)CCCC.Cl | CI | 0 |
C=C=C(C)C(=O)N(C(C)C)C(C)C | CI | 0 |
CC(=O)C=CCCC(=O)C=CC(=O)OC(CCC(=O)C=CC(=O)O)CC(C)=O | CI | 0 |
O=CC(=O)C(C(=O)O)[N+](=O)[O-].[NaH] | CI | 0 |
C=C(C)OCOCCOC | CI | 0 |
C=C=C(C)[Si](C)(C)C | CI | 0 |
C=C(COCO)C(C)=O | CI | 0 |
C=C(CO[Si](C)(C)C(C)(C)C)C(C)=O | CI | 0 |
N#CC(=CNC(N)=S)C(N)=O | CI | 0 |
CC(=S)NC=C(C(N)=O)C(N)=O | CI | 0 |
N#CC(C#N)=CNC(N)=S | CI | 0 |
NC(=O)C(=CNC(N)=S)C(N)=O | CI | 0 |
C=CCNC(=S)NC=C(C(=O)OCC)C(=O)C(=O)OCC | CI | 0 |
C=CCNC(=S)NC=C(C(N)=O)C(N)=O | CI | 0 |
C=CCNC(=S)NC=C(C#N)C(N)=O | CI | 0 |
CCCN(CCC)C(=S)S.[NaH] | CI | 0 |
CCCCN(CCCC)C(=S)S.[NaH] | CI | 0 |
CN(C)CC(CO)(CN(C)C)CN(C)C | CI | 0 |
COC(=N)CCCl.Cl | CI | 0 |
CC(C)(CCCCC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-] | CI | 0 |
CC(CC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-] | CI | 0 |
COC(CCC[N+](C)(C)C)CC[N+](C)(C)C.[I-] | CI | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)Cl)CC(O)(C(F)(F)F)C(F)(F)Cl | CI | 0 |
CC(NC(=O)N(C)C)NC(=O)N(C)C | CI | 0 |
CC(=O)CC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
O=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CC(=O)CC(O)(C(F)(F)Cl)C(F)(Cl)Cl | CI | 0 |
CCOC(CN=C=S)OCC | CI | 0 |
NC(=S)NN=CCC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNC(N)=S | CI | 0 |
OC(CC=NN=CCC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
NC(=O)NN=CCC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNC(N)=O | CI | 0 |
CCOC(CNCCC(=O)OC)OCC | CI | 0 |
OC(CC(CC(O)(C(F)(F)F)C(F)(F)F)=NN=C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F | CI | 0 |
NN=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CCCCCCCCCCCCNC(=O)NCC(OCC)OCC | CI | 0 |
CCCCCC(C=NNC(N)=S)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCCC(C=NN)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NN | CI | 0 |
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NO | CI | 0 |
CCOC(CCNCC(OCC)OCC)OCC | CI | 0 |
CC(N)(CC(O)(C(F)(F)Cl)C(F)(F)Cl)C(=O)O | CI | 0 |
CC(O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
ON=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CCCCCC(CO)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNC(N)=S | CI | 0 |
COC(=O)C(CO)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)=NNC=NC(C#N)=C(N)C#N | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(N)=O)C(N)=O | CI | 0 |
COC(=O)C(C#N)=CNC(=S)NNC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCCNC(=S)NC=C(C#N)C(=O)OC | CI | 0 |
COC(=O)C(C#N)=CNC(=S)C(N)=S | CI | 0 |
CCCCCCCCCCCCCC=C(COCC[N+](C)(C)C)OC(C)=O.CCCCCCCCCCCCCCC(=COCC[N+](C)(C)C)OC(C)=O.[I-].[I-] | CI | 0 |
COP(=N[Si](C)(C)C)(OC)OC | CI | 0 |
COP(=O)(OC)N(C)[Si](C)(C)C | CI | 0 |
CC(=O)C(=CNC(N)=S)C(C)=O | CI | 0 |
CCOC(=O)CC(=O)C(=CNC(=S)NNC(C)=O)C(=O)OCC | CI | 0 |
C=CCNC(=S)NC=C(C#N)C(=O)OC | CI | 0 |
CC(=O)C(=CNC(N)=S)C(N)=O | CI | 0 |
CCSCCCCCCCCCCCC(=O)O | CM | 1 |
O=C(O)CCCCCCCCCCCBr | CM | 1 |
N=C(CSCCSCC(=N)NO)NO | CI | 0 |
N=C(CCSCCSCCC(=N)NO)NO | CI | 0 |
C=C(CN)CO[Si](C)(C)C(C)(C)C | CI | 0 |
CCN(CC)[N+](=O)[N-]OCOC(C)=O | CI | 0 |
CCCCCCN(CCCCCC)C(=S)NP(=O)(OCC)OCC | CI | 0 |
CC(C)(C=NO)NO | CI | 0 |
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC | CI | 0 |
NCCCCCCCCCCC(=O)O | CI | 0 |
C#CCOC(=O)C=[N+]=[N-] | CI | 0 |
CC(=O)C(=[N+]=[N-])C(=O)N(C)CCC#N | CI | 0 |
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