smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1CCC(O)=C1O | 0 |
O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c(ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCNCCOCCO4)OCCOCCNCCOCCO5 | 0 |
O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c(ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO4)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO5 | 0 |
COC(=O)c1c(-c2ccccc2)cc2c3cc(-c4ccccc4)c(C(=O)OC)n3c3ccccc3n12 | 0 |
C1CN2N3CCCC23C1 | 0 |
CC(C)=CCCC(C)=CCCC(C)C=CC(=O)NCC1CC[N+]2(C)CCCCC12.O=P([O-])(O)O | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OS(=O)(=O)C(F)(F)F | 0 |
Cc1ccc2c(CC(=O)O)cc(=O)oc2c1 | 0 |
Cc1ccc2oc(=O)cc(CC(=O)O)c2c1 | 0 |
O=C(O)Cc1cc(=O)oc2cc(O)c(Cl)cc12 | 0 |
O=C(O)Cc1cc(=O)oc2cc(O)ccc12 | 0 |
COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)N(CCCl)N=O | 0 |
COC1OC(CO)C(O)C(OC(C)=O)C1NC(=O)N(CCCl)N=O | 0 |
CCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
CCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC)C1NC(=O)N(CCCl)N=O | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C2NP(=O)(N(CCCl)CCCl)OC1C2O | 0 |
CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC)C1NC(=O)N(CCCl)N=O | 0 |
COC1OC2COC(C)(C)OC2C(OC(C)=O)C1NC(=O)N(CCCl)N=O | 0 |
Cn1c(=O)ccc2cc(C(=O)c3ccccc3)ccc21 | 0 |
CC(=O)c1ccc2c(ccc(=O)n2C)c1 | 0 |
CCCC(=O)c1ccc2c(ccc(=O)n2C)c1 | 0 |
Cl.O=C(O)CCNCCCNCCC(=O)O | 0 |
Cl.O=C(O)CCNCCCCNCCC(=O)O | 0 |
Cl.O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O | 0 |
Cl.O=C(O)CCN(CCCN(CCC(=O)O)CCC(=O)O)CCC(=O)O | 0 |
Cl.O=C(O)CCN(CCCCN(CCC(=O)O)CCC(=O)O)CCC(=O)O | 0 |
O=[As](O)(O)CC(O)CO | 0 |
CCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
CCOC(=O)C1Nc2ccc(Cl)cc2C2OCCC12 | 0 |
CCOC(=O)C1Nc2ccc([N+](=O)[O-])cc2C2OCCC12 | 0 |
CCOC(=O)C1Nc2ccccc2C2OCCC12 | 0 |
CCOC(=O)c1nc2ccc([N+](=O)[O-])cc2c2c1CCO2 | 0 |
CCOC(=O)c1nc2ccc(Cl)cc2c2c1CCO2 | 0 |
CCOC(=O)C1Nc2c(cccc2[N+](=O)[O-])C2OCCC12 | 0 |
CCOC(=O)C1Nc2ccc(C)cc2C2c3ccccc3CC12 | 0 |
CCOC(=O)C1Nc2ccc(O)cc2C2c3ccccc3CC12 | 0 |
CCOC(=O)C1Nc2ccccc2C2c3ccccc3CC12 | 0 |
CCOC(=O)C1Nc2ccc(OC)cc2C2c3ccccc3CC12 | 0 |
CCOC(=O)C1Nc2ccc([N+](=O)[O-])cc2C2c3ccccc3CC12 | 0 |
O=C(c1ccccc1)C1Nc2ccc(Cl)cc2C2c3ccccc3CC12 | 0 |
CCOC(=O)C1Nc2c(cccc2[N+](=O)[O-])C2c3ccccc3CC12 | 0 |
CCOC(=O)c1nc2ccc(OC)cc2c2c1Cc1ccccc1-2 | 0 |
CCOC(=O)c1nc2ccc(Cl)cc2c2c1Cc1ccccc1-2 | 0 |
O=C(c1ccccc1)c1nc2ccc(Cl)cc2c2c1Cc1ccccc1-2 | 0 |
Cc1cc2cc(Cl)ccc2nc1C(=O)c1ccccc1 | 0 |
O=C(c1ccccc1)c1nc2ccc(Cl)cc2cc1C(Br)Br | 0 |
O=C(c1ccccc1)c1nc2c(Cl)ccc(Cl)c2cc1C(Br)Br | 0 |
COc1cccc2cc(C)c(C(=O)c3ccccc3)nc12 | 0 |
O=C(c1ccccc1)c1ccc2cccc(O)c2n1 | 0 |
COc1cccc2ccc(C(=O)c3ccccc3)nc12 | 0 |
Cc1cc2cccc(Cl)c2nc1C(=O)c1ccccc1 | 0 |
COc1ccc2nc(C(=O)c3ccccc3)c(C)cc2c1 | 0 |
Cc1cc2c(Br)cc(Br)c(O)c2nc1C(=O)c1ccccc1 | 0 |
CC(=O)Oc1c(Br)ccc2cc(C(Br)Br)c(C(=O)c3ccccc3)nc12 | 0 |
O=C(c1ccccc1)C1Nc2cnccc2C2c3ccccc3CC12 | 0 |
O=C(c1ccccc1)C1Nc2ccc(Cl)cc2C2CCCC12 | 0 |
CCOC(=O)C1Nc2ccc(Cl)cc2C2CCCC12 | 0 |
CCOC(=O)C1Nc2ccc(Cl)cc2C2c3ccccc3OC12 | 0 |
O=C(c1ccccc1)C1Nc2ccc(Cl)cc2C2OCCCC12 | 0 |
O=C(c1ccccc1)c1nc2ccc(Cl)cc2c2c1CCCO2 | 0 |
COC1(c2ccccc2)OC2OCCC2C1c1ccc(Cl)cc1 | 0 |
O=C(c1ccccc1)C1CC(Sc2ccccc2)c2cc(Cl)ccc2N1 | 0 |
O=C1c2ccccc2C(=O)c2nc3c(O)cccc3cc21 | 0 |
O=C(c1ccccc1)C1Nc2ccc(Cl)cc2C2c3ccccc3OC12 | 0 |
O=C(c1ccccc1)c1ccc2cccc(OC3OC(CO)C(O)C(O)C3O)c2n1 | 0 |
O=C1c2ccccc2C(=O)c2nc3ccc(Cl)cc3cc21 | 0 |
O=C1c2ccccc2C(=O)c2c(C=CN3CCCCC3)ccnc21 | 0 |
CNC(=S)NC1CCCCC1NC(=S)NC | 0 |
CC(=O)OCC1OC(OC2C(CSC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC1=C(CC2C(=O)N(c3ccccc3)S(=O)(=O)NC2C)C(=O)N(c2ccccc2)S(=O)(=O)N1C | 0 |
Cl[Si]1(Cl)Oc2ccccc2O[Si](Cl)(Cl)Oc2ccccc2O1 | 0 |
O=S(=O)(CC1=NC2C=CC=CC2N=C1)NCc1ccccc1 | 0 |
c1c[nH]c(Cc2ncc(Cc3cnc[nH]3)[nH]2)n1 | 0 |
O=C(Cc1nc(O)c2c3c(sc2n1)CCCC3)Nc1ccccc1 | 0 |
CC1(C(=O)OC2OC(CO)C(O)C(O)C2O)CCCC2(C)C1CCC13CC4CC(OC4(CO)C1O)C23 | 0 |
CC12[Se]c3ccccc3C1(C)[Se]c1ccccc12 | 0 |
CCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
O=C(O)C1Cc2c([nH]c3ccccc23)C(C2CCNC2=S)N1 | 0 |
Cc1cc(=O)oc2cc(OC(=Cc3ccccc3)c3nc4ccccc4c(=O)o3)ccc12 | 0 |
Cc1cc(=O)oc2cc(OCc3nc4ccccc4c(=O)o3)ccc12 | 0 |
O=c1cc(C=Cc2ccccc2)c2ccc(OC(=Cc3ccccc3)c3nc4ccccc4c(=O)o3)cc2o1 | 0 |
Cc1cc(=O)oc2cc(OCc3nc(O)c4ccccc4n3)ccc12 | 0 |
Cc1cc(=O)oc2cc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)ccc12 | 0 |
CC(=O)n1c(COc2ccc3c(C)cc(=O)oc3c2)nc2ccccc2c1=O | 0 |
Cc1cc(=O)oc2cc(OC(=Cc3ccc(O)cc3)c3nc4ccccc4c(=O)o3)ccc12 | 0 |
COC(=O)c1ccc(C=C2N=C(C)OC2=O)cc1 | 0 |
O=C(O)C12CCCCC1CCCC2 | 0 |
CCOC(=O)C(=Cc1ccccc1Br)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(C(O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC | 0 |
COC(=O)c1ccc(C=C(C#N)C#N)cc1 | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)C(=O)OCC | 0 |
COc1ccc(OC)c(C=C(C#N)c2ccccc2)c1 | 0 |
COc1ccc(OC)c(C=CC(=O)C(C)(C)C)c1 | 0 |
COc1ccc(OC)c(C=C2CCc3ccccc3C2=O)c1 | 0 |
CCOC(=O)C(=Cc1cc(OC)ccc1OC)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(Oc2ccccc2)cc1)C(=O)OCC | 0 |
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