smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)Oc1cc2c(c3oc(=O)cc(CCl)c13)C(=O)C(C)C(C)O2 | CI | 0 |
CC1Oc2cc(O)c3ccc(=O)oc3c2C(=O)C1C | CI | 0 |
CCCOc1cc2c(c3oc(=O)cc(CCC)c13)C(=O)C(C)C(C)O2 | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OCC)c12)OC(C)C(C)C3=O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)COC)c12)OC(C)C(C)C3=O | CM | 1 |
CCCc1cc(=O)oc2c3c(cc(OC(C)CI)c12)OC(C)C(C)C3=O | CI | 0 |
CN(C)CC1CCCCCCCCCC(CN(C)C)C1=O.Cl | CI | 0 |
CCN(CC)CC1CCCCCCCCCCC1=O.Cl | CI | 0 |
C[N+](C)(C)CC1CCCCCCCCCCC1=O.[I-] | CI | 0 |
CN(C)CC1CCCCCCCCCCC1=O.Cl | CI | 0 |
C=CCC1(C)CCCCCCCCCC(C)(CC=C)C1=O | CI | 0 |
CSCCCSC1CCCCCCCCCCC1=O | CI | 0 |
COC(=O)C1(CCCCCBr)CCCCCCCCCCC1=O | CI | 0 |
O=C1CCCCCCCCCCC1CCCCCBr | CI | 0 |
CN(C)CC1CCCCCCCCCCC1=O | CI | 0 |
CC1(C)CCCCCC(O)C(O)CCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCCCCCCCC(C)(CCCO)C1=O | CI | 0 |
CC1(C)CCCCCCCCCC(C)(CCCCCCCCCCCCO)C1=O | CI | 0 |
CC1(CCCO)CCCCCCCCCC(C)(CCCO)C1=O | CI | 0 |
CCOC(=O)C1(CC=CCBr)CCCCCCCCCCC1=O | CI | 0 |
CCSC(SCC)=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CCCCCCCCSC(SCCCCCCCC)=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(N)=S | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NNC(C)=O | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(C)=S | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | CI | 0 |
C=CCNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C(=O)OCC | CI | 0 |
CC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
C=CCNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CNC(N)=S | CI | 0 |
CC(=O)NNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CSC(SC)=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CSC1=NN(c2ccccc2)C(=O)C1=C(SC)SC | CI | 0 |
COc1cc(Cl)c2c3c(c(C(C)=O)oc13)CCC2 | CI | 0 |
COc1ccc2c3c(coc13)C(CCC(=O)O)CC2 | CI | 0 |
COc1ccc2c3c(c(C(=O)O)oc13)C(CCC(=O)O)CC2 | CI | 0 |
COc1ccc2oc(C(=O)O)c3c2c1CCC3 | CI | 0 |
Oc1ccc2occ3c2c1CCC3 | CI | 0 |
O=C(O)CCC1CCc2cccc3oc(C(=O)O)c1c23 | CI | 0 |
O=[N+]([O-])c1ccc2occ3c2c1CCC3 | CM | 1 |
COc1ccc2oc(C(=O)O)c3c2c1CCC3CCC(=O)O | CI | 0 |
COc1ccc2c3c(c(C(=O)O)oc13)CCC2 | CI | 0 |
CCOC(=O)c1oc2ccc(OC)c3c2c1CCC3 | CI | 0 |
O=C(O)c1oc2cccc3c2c1CCC3 | CI | 0 |
CCOC(=O)c1oc2c(OC)ccc3c2c1CCC3 | CI | 0 |
CCOC(=O)c1oc2c(OC)cc(Cl)c3c2c1CCC3 | CI | 0 |
O=C(O)CCC1CCc2cccc3occ1c23 | CI | 0 |
CSC(=S)NN=Cc1nccc2ccccc12 | CI | 0 |
CC(C)(C)c1cc2ccc(C(N)=O)cc2c(O)n1 | CI | 0 |
Cl.NC(=O)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
Cl.NC(=O)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
COC(=O)c1cc2ccc(O)c(O)c2cn1.Cl | CI | 0 |
Cl.O=C(O)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
COC(=O)c1cc2ccc(OC(C)=O)c(OC(C)=O)c2cn1 | CI | 0 |
CN(C)C=Nc1cccc2cnccc12 | CI | 0 |
COC(=O)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
COC(=O)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
COC(=O)c1cc2cc(O)c(O)cc2cn1.Cl | CI | 0 |
Nc1nccc2c([N+](=O)[O-])cccc12 | CI | 0 |
CC(=O)Oc1cccc2c(C=NNC(N)=S)ncc(C)c12 | CI | 0 |
CCN(C(C)=O)c1cnc(C=NNC(N)=S)c2ccccc12 | CI | 0 |
O=C1C(=Cc2ccccc2[N+](=O)[O-])CCCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2)CCCc2ccccc21 | CI | 0 |
COc1ccc(C=C2CCCc3ccccc3C2=O)cc1 | CI | 0 |
COc1cccc(C=C2CCCc3ccccc3C2=O)c1 | CI | 0 |
Cc1ccc(C=C2CCCc3ccccc3C2=O)cc1 | CI | 0 |
Cc1cccc(C=C2CCCc3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CCCc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(Cl)c2)CCCc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(F)c2)CCCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCCc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)CCCc2ccccc21 | CI | 0 |
CN(C)c1ccc(C=C2CCCc3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(Br)cc2)CCCc2ccccc21 | CI | 0 |
COc1cc(C=C2CCCc3ccccc3C2=O)cc(OC)c1OC | CI | 0 |
CCCC(=O)Nc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CCOC(=O)C(C#N)=Cc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
NCCc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CN(C)c1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
NC(=S)NN=Cc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
Cc1cc2c3c(c1)CCCN3CCC2.Cl | CI | 0 |
COc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CC(=O)N(C(C)=O)c1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
Br.Oc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CNC(=O)Nc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CN(C)C(=O)Nc1cc2c3c(c1)CCCN3CCC2 | CM | 1 |
CCN(CC)c1cc2c3c(c1)CCCN3CCC2.Cl | CI | 0 |
CC(=O)Nc1cc2c3c(c1)CCCN3CCC2 | CI | 0 |
CCNc1cc2c3c(c1)CCCN3CCC2.Cl | CI | 0 |
COc1cc(CNCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
CC(C)(CN(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-] | CI | 0 |
NC(=O)C(NCc1ccccc1)c1ccccc1 | CI | 0 |
CCCC(=O)C(CC)C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
CCCCCCC(=O)CC(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(N)=O | CI | 0 |
CCCC(=NNC(=O)C(N)=O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
C[N+](C)(C)CC(=O)NC(=O)NN=CC(CC#N)CN(Cc1ccccc1)Cc1ccccc1.[Cl-] | CI | 0 |
CNC(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CCCCNC(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CN(C)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
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