smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1c(Cl)cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O | CI | 0 |
COC(=O)c1cc(C(=CCC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
COC(=O)c1cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
COC(=O)CC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | CI | 0 |
COC(=O)c1cc(C(=CCCCC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
COC(=O)c1cc(C(=CCCCCCl)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CM | 1 |
COC(=O)c1cc(C(=CCCCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CM | 1 |
COC(=O)c1cc(C(=CCCCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CM | 1 |
CCNC(=O)OCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | CI | 0 |
CCCCCC=C(c1cc(C)c(OC)c(Br)c1)c1cc(C)c(OC)c(Br)c1 | CI | 0 |
CNC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)NC)c1)c1cc(Cl)c(OC)c(C(=O)NC)c1 | CI | 0 |
CCCCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 | CI | 0 |
COC(=O)c1cc(C(=C(Cl)Cl)c2cc(C(=O)OC)c(OC)c(Br)c2C)c(C)c(Br)c1OC | CI | 0 |
CCCCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1 | CI | 0 |
COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1 | CA | 1 |
COC(=O)CCCC=C(c1cc(C)c(OC)c(Br)c1)c1cc(C)c(OC)c(Br)c1 | CI | 0 |
C=C(c1cc(C(=O)OC)c(OC)c(Br)c1C)c1cc(C(=O)OC)c(OC)c(Br)c1C | CI | 0 |
COC(=O)c1cc(C(=CC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | CA | 1 |
COC(=O)c1cc(C(=CCl)c2cc(C(=O)OC)c(OC)c(Br)c2C)c(C)c(Br)c1OC | CI | 0 |
CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(CO)c1)c1cc(Cl)c(OC)c(CO)c1 | CI | 0 |
CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C=O)c1)c1cc(Cl)c(OC)c(C=O)c1 | CI | 0 |
COC(=O)CCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1 | CM | 1 |
Cn1cnc([N+](=O)[O-])c1S | CI | 0 |
CN(C)N=Nc1nc[nH]c1C(N)=O | CI | 0 |
O=[N+]([O-])c1nc[nH]c1S | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCO | CI | 0 |
Cc1nc(C(=O)O)c(C(=O)O)[nH]1 | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CC(O)CCl | CI | 0 |
CC(C)c1ncc([N+](=O)[O-])n1C | CI | 0 |
Cn1cnc(N)c1S(N)(=O)=O | CI | 0 |
CN(C)S(=O)(=O)c1c(N)ncn1C | CI | 0 |
CNS(=O)(=O)c1c(N)ncn1C | CI | 0 |
CNS(=O)(=O)c1c(NC=O)ncn1C | CI | 0 |
CC(=O)OCCn1c([N+](=O)[O-])cnc1C=[N+]([O-])CCO | CI | 0 |
CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC | CI | 0 |
O=[N+]([O-])c1nccn1CC(O)CO | CI | 0 |
COCC(O)Cn1ccnc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cnc(C=[N+]([O-])CCO)n1CCO | CI | 0 |
O=[N+]([O-])c1nccn1CC(O)CF | CI | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCCO | CI | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CCO | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCOC(N)=O | CI | 0 |
CNC(=O)OCn1cnc(Cl)c1Cl | CI | 0 |
CC(=NNC(=S)N(C)C)c1ncc[nH]1 | CI | 0 |
COC(=O)c1nc[nH]c1O | CI | 0 |
CN.COC(=O)c1ncn(C)c1O | CI | 0 |
COC(=O)c1ncn(C(C(=O)OC)C(=O)OC)c1O | CI | 0 |
CN.CNC(=O)C(C(=O)NC)n1cnc(C(=O)OC)c1O | CI | 0 |
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC.Cl | CI | 0 |
CN(C)C=Cc1c([N+](=O)[O-])ncn1C | CI | 0 |
CCCn1c(SC)nc(COC(=O)NC)c1COC(=O)NC.Cl | CI | 0 |
CCCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C.Cl | CI | 0 |
CCCCCCn1c(SC)nc(COC(=O)NC)c1COC(=O)NC.Cl | CI | 0 |
CCCCCCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C.Cl | CI | 0 |
Cl.NC(CO)Cc1c[nH]cn1 | CI | 0 |
CCCCCCCCCCCCCCCc1nc(C)c[nH]1 | CI | 0 |
O=[N+]([O-])c1nccn1COCCO | CI | 0 |
CCOC(=O)CSc1c([N+](=O)[O-])ncn1C | CI | 0 |
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)CC | CI | 0 |
COC(=CN=Nc1nc(C#N)c(C#N)[nH]1)OC | CI | 0 |
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O)C(C)CC | CI | 0 |
COC(=O)C=Cc1c(CC=C(C)C)ncn1C | CI | 0 |
CN(C)CCNC(=O)c1nc([N+](=O)[O-])cn1C.Cl | CI | 0 |
Cc1nc([N+](=O)[O-])cn1CC(=N)N.Cl | CI | 0 |
CCOC(=O)CNC(=O)c1nc[nH]c1N=NN(C)C | CI | 0 |
CCOC(=O)C(NC(=O)c1nc[nH]c1N=NN(C)C)C(C)C | CI | 0 |
CCOC(=O)CC(NC(=O)c1nc[nH]c1N=NN(C)C)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1nc[nH]c1N=NN(C)C)C(=O)OCC | CI | 0 |
CCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C | CI | 0 |
CCOC(=O)CC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC | CI | 0 |
CC(C)=Nn1cnc(C(=N)C#N)c1N | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | CI | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | CI | 0 |
NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O.[Cu] | CI | 0 |
CSc1nc(C#N)c(N=CN(C)C)n1C | CI | 0 |
CSc1nc(C#N)c(N)n1C | CI | 0 |
CN(CCCl)CCCn1ccnc1[N+](=O)[O-].Cl | CI | 0 |
COP(=O)(OC)C(=Cc1c[nH]cn1)NC=O | CI | 0 |
CCCCCCNCCc1c[nH]cn1.Cl | CI | 0 |
CC(=O)Nn1cnc(C(=N)C#N)c1N | CI | 0 |
N#Cc1ncn(CCO)c1N | CI | 0 |
CC(=O)Nc1c(C(=N)C#N)ncn1CCO | CI | 0 |
N#CC(=N)c1ncn(CCO)c1NC(=O)C(F)(F)F | CI | 0 |
C[N+]([O-])(CCCl)CCCn1ccnc1[N+](=O)[O-].Cl | CI | 0 |
CCCCCC(=Nc1nc[nH]c1C(N)=O)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc[nH]1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1[nH]cnc1C | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc(C)[nH]1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ncc[nH]1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1nccn1C | CI | 0 |
CNC(=O)OCc1nc(N=[N+]=[N-])n(C)c1COC(=O)NC | CI | 0 |
CNC(=O)OCc1cnc([N+](=O)[O-])n1C | CI | 0 |
CCCCCC(=O)Nc1nc[nH]c1C(N)=O | CI | 0 |
NC(=O)c1ncn(CC=CCO)c1N | CI | 0 |
NC(=O)c1ncn(CCCCCO)c1N | CI | 0 |
CC(=O)OCCCCCn1cnc(C(N)=O)c1N | CI | 0 |
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