smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)(C)OC(=O)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)N(CCCN)CCCCN(CCCN)C(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)NC(=S)N(C)P(=S)(OCC)N(C)C(=S)NC(=O)OCC | CI | 0 |
C=CCC(CC=O)(C(=O)OCC)C(=O)OCC | CI | 0 |
C=CCC(CCC(C)=O)(C(=O)OCC)C(=O)OCC | CI | 0 |
CSC(SC)=C(C#N)C(N)=S | CI | 0 |
O=S(=O)(O[IH2](O)CC(F)(F)F)C(F)(F)F | CI | 0 |
CC=C(C)C=CCC(C)CCC=C(C)C | CI | 0 |
CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-] | CI | 0 |
CC(=O)OC(C#N)CC(C)(C)[N+]([O-])=[N+]([O-])C(C)(C)CC(C#N)OC(C)=O | CI | 0 |
CC(C)(CC(O)C#N)[N+]([O-])=[N+]([O-])C(C)(C)CC(O)C#N | CI | 0 |
NC(CSSCCO)C(=O)O | CI | 0 |
NNC(=S)NCCNC(=S)NN | CI | 0 |
CN(CCN(C)C(=S)NN)C(=S)NN | CI | 0 |
CC(C)C(=O)NCCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | CI | 0 |
CNC(=O)CNC(=O)CCC(=O)N(C)C | CI | 0 |
CNC(=O)CCNC(=O)CCC(=O)N(C)C | CI | 0 |
CNC(=O)CCCNC(=O)CCCC(=O)N(C)C | CI | 0 |
CNC(=O)CCCNC(=O)CCCCC(=O)N(C)C | CI | 0 |
CNC(=O)CNC(=O)CCC(=O)OC | CI | 0 |
CNC(=O)CCNC(=O)CCC(=O)OC | CI | 0 |
CNC(=O)CCCNC(=O)CCCC(=O)OC | CI | 0 |
CCOC(=O)CCCNC(=O)CCCCC(=O)N(C)C | CI | 0 |
CNC(=O)CN(C)C(=O)CCC(=O)N(C)C | CI | 0 |
CNC(=O)CCCN(C)C(=O)CCCCC(=O)N(C)C | CI | 0 |
C#CCNCC(=O)O | CI | 0 |
C#CCNC(CSSCC(N)C(=O)O)C(=O)O | CI | 0 |
CC(C#N)(NO)C(C)(C#N)NO | CI | 0 |
CC(C(=O)O)C(C)(O)C(=O)O | CI | 0 |
CCOC(=O)NNC(=O)NCCCCNC(=O)NNC(=O)OCC | CI | 0 |
CCOC(=O)NNC(=O)NCCNC(=O)NNC(=O)OCC | CI | 0 |
C=CCCON(C(=O)OC(C)(C)C)C(C)(C)C | CI | 0 |
C=CCON(C(=O)OC(C)(C)C)C(C)(C)C | CI | 0 |
CCC=C(C(=CCC)[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
Br.NCCCCNOCCCN | CI | 0 |
Cl.NCCCNOCCCN | CI | 0 |
CN(C)C(=S)NN=CC=NNC(=S)N(C)C | CI | 0 |
CC(C=NNC(=S)N(C)C)=NNC(=S)N(C)C | CI | 0 |
CC(C)(CNC(=O)C(Cl)=C(Cl)C(=O)O)CNC(=O)C(Cl)=C(Cl)C(=O)O | CI | 0 |
NNC(=O)CCCCCCCC(=O)O | CI | 0 |
CCOC(=O)C(CS)NC(=O)CCCCCCCC(=O)NC(CS)C(=O)OCC | CI | 0 |
CCOC(=O)C(CS)NC(=O)CCCCCCCC(=O)O | CI | 0 |
Cl.NCCCCCNOCCCN | CI | 0 |
C=CCOC(OCC=C)C(Br)=CC | CI | 0 |
CCN(CC)C(=O)NC(CC(C)C)C(=O)NC | CI | 0 |
CCN(CCN(CC)C(=O)NC)C(=O)NC | CI | 0 |
C=C(C)COC(=O)COCC(=O)OCC(=C)C | CI | 0 |
CCOC(=O)C(O)C(NC(=O)OC(C)(C)C)C(=O)OCC | CI | 0 |
C=CC(OCOCC[Si](C)(C)C)C(CC)OC(CCCOC(=O)C(C)(C)C)OC | CI | 0 |
C#CC=CCCCCC=CC#CC#CCCCC#CC#CC(COS(=O)(=O)O)OS(=O)(=O)O.[NaH] | CA | 1 |
C#CCNC(CS)C(=O)O | CI | 0 |
C#CCNC(CCCNC(=N)N)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)CO[PH](=O)O | CI | 0 |
CCCCCCCCCCCCCCCCCCOCC(CO[PH](=O)O)OCCCCCCCCCCCCCCCCCC | CI | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.N | CI | 0 |
N=C(N)NCCC(O)(P(=O)(O)O)P(=O)(O)O.[NaH] | CI | 0 |
N=C(N)NC(P(=O)(O)O)P(=O)(O)O.[NaH] | CI | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)CSC#N | CI | 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CC(O)CCCC(O)C=CCCCCCC(=O)CCCCCCCCCCCCCC(O)C(O)C#CC(=O)O | CI | 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCCCC(=O)CCCCCCCCCCCCCC(O)C(O)C#CC(=O)O | CI | 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CC(O)CCCC(O)C=CCCCC(=O)CCCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O | CM | 1 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCC(=O)CCCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O | CI | 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCC(O)C=CCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O | CI | 0 |
CCCCCCCCCCCC(=O)OCC(O)CO | CI | 0 |
CCOC(=O)C=CC(=O)OC=C[N+](=O)[O-] | CM | 1 |
CC(C)(C)OC(=O)C=CC(=O)OC=C[N+](=O)[O-] | CI | 0 |
CC(C)OC(=O)C=CC(=O)OC=C[N+](=O)[O-] | CI | 0 |
N#CC(N)=C(C#N)NC(=O)C(=O)NC(C#N)=C(N)C#N | CM | 1 |
CN(O)C(=O)CCCC(=O)NCC(C)(C)CNC(=O)CCCC(=O)N(C)O | CI | 0 |
CC(C(=O)NCCNC(=O)CCCC(=O)N(C)O)C(=O)NCCNC(=O)CCCC(=O)N(C)O | CI | 0 |
CC(C(=O)NCCNC(=O)CCC(=O)N(C)O)C(=O)NCCNC(=O)CCC(=O)N(C)O | CI | 0 |
CCCCC(C(=O)NCCNC(=O)CCC(=O)N(C)O)C(=O)NCCNC(=O)CCC(=O)N(C)O | CI | 0 |
C=Cc1ccc(CC)cn1 | CI | 0 |
NNC(=O)c1ccncc1 | CI | 0 |
C=Cc1ccccn1 | CI | 0 |
C=Cc1ccncc1 | CI | 0 |
CCCCc1ccc(C(=O)O)nc1 | CI | 0 |
O=C(NNC(=S)S)c1ccncc1 | CI | 0 |
Nc1ccc(I)cn1 | CI | 0 |
CS(=O)(=O)O.N=C(N)SCCc1ccncc1 | CI | 0 |
CC(C)CNC(=S)NN=Cc1ccncc1 | CI | 0 |
CCCCC(C=NNc1ccc([N+](=O)[O-])cn1)CC | CI | 0 |
Cc1ncc(CO)c(CO)c1S | CI | 0 |
CN(C)CCOc1cccc(OCCN(C)C)n1 | CI | 0 |
NC(=S)NN=Cc1ncccc1O | CI | 0 |
Cc1cc([N+](=O)[O-])c(O)nc1C | CI | 0 |
CN(N)c1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
CN(C)c1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
CCN(CC)CCNc1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
NC(=S)NN=Cc1ccc(O)cn1 | CI | 0 |
CC(=O)Oc1cccnc1O | CI | 0 |
Cc1cccnc1NC(=O)NCCCl | CI | 0 |
NC(=O)ON=Cc1ccccn1 | CI | 0 |
C=C(CN(C)C)c1ccccn1 | CI | 0 |
CN(C)CC(CN(C)C)c1cccc(C(CN(C)C)CN(C)C)n1 | CI | 0 |
COc1nc(N)c(C#N)c(C#N)c1C#N | CI | 0 |
CS(=O)(=O)c1nc(Cl)c(Cl)c(C#N)c1Cl | CI | 0 |
CNC(=O)Nc1ccncc1 | CI | 0 |
NC(=S)NN=Cc1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 | CI | 0 |
O=C(NCCCl)Nc1ccccn1 | CI | 0 |
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