smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOP(=O)(OCC)OCCOCCOP(=O)(OCC)OCC | CI | 0 |
COCCOCCOC(=O)C(CO)(CC(CO)(C(C)=O)C(=O)OCCOCCOC)C(C)=O | CI | 0 |
CCOC(=O)C(CO)(CC(CO)(C(C)=O)C(=O)OCC)C(C)=O | CI | 0 |
CN(C)CCS | CI | 0 |
CCOC(=O)C(C(=N)C(=N)C(C(=O)O)C(=O)OCC)C(=O)O | CI | 0 |
CC(=O)NCS(=O)(=O)O | CI | 0 |
N=C(NN=CC(O)C(O)C(O)C(O)C(=O)O)C(=N)NN=CC(O)C(O)C(O)C(O)C(=O)O | CI | 0 |
CC(CO)CS(=O)(=O)O | CI | 0 |
N=C(NN)C(=N)NN | CI | 0 |
NC(=O)CCS(=O)(=O)O | CI | 0 |
OC(CN(CCCl)CCCl)C(O)C(O)C(O)CN(CCCl)CCCl | CI | 0 |
CC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O | CI | 0 |
CC(O)CS(=O)(=O)O | CI | 0 |
CC(CS(C)(=O)=O)S(=O)(=O)O | CI | 0 |
CC(CSC(=N)N)C(N)=O | CI | 0 |
O=S(=O)(O)CC(O)CCl | CI | 0 |
O=C(O)CSSCC(=O)O | CI | 0 |
CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)O | CI | 0 |
N#CCCN(CCO)CCO | CI | 0 |
NC(=O)CS(=O)(=O)NC(N)=O | CI | 0 |
C=CCCCCCCCCCOC=O | CI | 0 |
CC(C)CN(CC(C)C)C(=O)C(Br)C(Br)C(=O)O | CI | 0 |
CCC(C)C(=CC(=O)O)C(=O)O | CI | 0 |
CC(C)(C)NC(=O)CCC(=O)O | CI | 0 |
O=P(O)(O)OP(=O)(O)O | CM | 1 |
CCCC(NCCNC(CCC)C(=O)O)C(=O)O | CI | 0 |
CC(NCCCNC(C)C(=O)O)C(=O)O | CI | 0 |
CC(NCCCCNC(C)C(=O)O)C(=O)O | CI | 0 |
C[N+](C)(C)CCS(=O)(=O)O | CI | 0 |
NNC(=O)C(O)C(O)C(=O)NN | CI | 0 |
NNC(=S)NNC(N)=O | CI | 0 |
CC(=O)NC(=N)NC#N | CI | 0 |
CC(NCCNC(C)C(=O)O)C(=O)O | CI | 0 |
O=C(O)CNCCCCCCNCC(=O)O | CI | 0 |
CCCC(NCCCCCCNC(CCC)C(=O)O)C(=O)O | CI | 0 |
CC(N)CNCC(C)N | CI | 0 |
CCN(CC)CP(CN(CC)CC)CN(CC)CC | CI | 0 |
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O | CI | 0 |
C=CCOCC(O)CNCC(O)COCC=C | CI | 0 |
CCOC(=O)NC(C)(C)CN(CCO)C(=O)OCC | CI | 0 |
O=C(O)CSCCOCCSCC(=O)O | CI | 0 |
CCCCCCCCC(O)C(O)CCCCCCCC(=O)O | CI | 0 |
CCOCC(Br)C(OCC)OCC | CI | 0 |
CCOP(=O)(CC(=O)NC(C(N)=O)C(C)C)OCC | CI | 0 |
C=CCNC(=S)NNC(=S)NCC=C | CI | 0 |
C=C(C)P(=O)(OC(C)CCl)OC(C)CCl | CI | 0 |
O=C(O)C(O)C(O)C(=O)O | CI | 0 |
N=C(N)SCCCN | CI | 0 |
CC(CCC(=O)O)CCC(=O)O | CI | 0 |
CCC(CC)(CC(=O)O)CC(=O)O | CI | 0 |
CC(C)C(O)S(=O)(=O)O | CI | 0 |
CC(NCCCCCCNC(C)C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCC(O)S(=O)(=O)O | CI | 0 |
CCSC(CC(O)C(O)C(O)CO)SCC | CI | 0 |
N=C(N)NN=CC(Cl)(Cl)Cl | CI | 0 |
CC(CC(C)=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCOC(=O)N=NC(C)(C)OC(C)=O | CI | 0 |
COC(=O)N(CO)CO | CI | 0 |
CSCCC(N)CO | CI | 0 |
CCC=NNC(=N)N.O=P(O)(O)O | CI | 0 |
CCCS(=O)(=O)C=CS(=O)(=O)CCC | CI | 0 |
CCCC(C)(O)CN | CI | 0 |
CC(C=NNC(=N)N)=NNC(=N)N.N#CS | CI | 0 |
C=CC(C)NC(=S)NNC(=S)NC | CI | 0 |
CCCCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC | CI | 0 |
N=C(CCCCC(=N)NO)NO | CI | 0 |
N=C(NO)C(F)(F)C(F)(F)C(F)(F)C(=N)NO | CI | 0 |
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CI | 0 |
NCCSSCCCCSSCCN | CI | 0 |
ClC(Cl)=CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl | CI | 0 |
C=CCC(C)(O)CCC(O)(CC=C)CC=C | CI | 0 |
CCCC(C)(O)CCC(O)(CCC)CCC | CI | 0 |
C=C(C)C(CCC(=O)O)(CCC(=O)O)C(C)=O | CI | 0 |
CCOC(=O)C(C)(CCC(C)(C(=O)OCC)C(=O)OCC)C(=O)OCC | CI | 0 |
CN(C)NC(=S)C(F)(F)C(F)(F)F | CI | 0 |
O=S(=O)(O)CCCCO | CI | 0 |
CC(C=NNC(=N)N[N+](=O)[O-])=NNC(=N)N[N+](=O)[O-] | CM | 1 |
O=C(O)N=NC(=O)O | CI | 0 |
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC | CI | 0 |
CN(C)CCCNC(=N)N.O=S(=O)(O)O | CI | 0 |
OCCOCC#CCOCCO | CI | 0 |
CCCCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
CC(CNNC(=N)N)NNC(=N)N.O=S(=O)(O)O | CI | 0 |
NC(=S)NN=CC(F)(F)F | CI | 0 |
O=CNC(CSSCC(NC=O)C(=O)O)C(=O)O | CI | 0 |
CCCCC(C=O)(C=C=C(C)C)CC | CI | 0 |
CCOP(=O)(CC)OP(=S)(OCC)OCC | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC | CI | 0 |
N=C(N)NN=CCC(O)CO | CI | 0 |
CC(CCO)=NNC(N)=S | CI | 0 |
O=C(O)CSCCCCSCC(=O)O | CI | 0 |
N=C(N)SCCCON | CI | 0 |
CC(=O)NCCSS(=O)(=O)CCCCS(=O)(=O)SCCNC(C)=O | CM | 1 |
CN(C)N=C(SSC(=NN(C)C)C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCCCCCC=CCCCCCCCC(=O)N(C)N(C)C(=O)CCCCCCCC=CCCCCCCCC | CI | 0 |
N#CC(C#N)=CN | CI | 0 |
N=C(N)NS(N)(=O)=O | CI | 0 |
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