smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)NC1C2CC(=O)C(O2)C1OC | 0 |
CCOC(=O)N1N=NC2C1C1CC(C#N)(OC(C)=O)C2O1 | 0 |
O=C1c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1 | 1 |
CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C.O=C(O)C=CC(=O)O | 0 |
O=c1c2ccccc2n2n1CC(O)C2 | 0 |
O=C1NC(O)n2c(=O)[nH]c(=O)n21 | 0 |
O=C(O)C(Cc1ccccc1)N1C(=O)NC(=Cc2ccc(F)cc2)C1=O | 0 |
Clc1ccc2nc(CCSCCc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1 | 0 |
COC1=CC(=O)c2nc(C)ccc2C1=O | 0 |
COC1=CC(=O)c2nc(COC(C)=O)ccc2C1=O | 0 |
COC1=CC(=O)c2nccc(C)c2C1=O | 0 |
COC1=C(C)C(=O)c2ncccc2C1=O | 0 |
COC1=C(C)C(=O)c2nc(Cl)ccc2C1=O | 0 |
COC1=C(C)C(=O)c2nc(C)ccc2C1=O | 0 |
COC1=C(C)C(=O)c2nc(COC(C)=O)ccc2C1=O | 0 |
COC1=C(C)C(=O)c2nccc(C)c2C1=O | 0 |
COC1=C(C)C(=O)c2nc(Cl)cc(C)c2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2cccnc2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(Cl)nc2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(C)nc2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2ccc(COC(C)=O)nc2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2c(C)ccnc2C1=O | 0 |
CCCCCCCCC1=C(OC)C(=O)c2c(C)cc(Cl)nc2C1=O | 0 |
CCCCCCCCCCCCC1=C(OC)C(=O)c2cccnc2C1=O | 0 |
CCCCCCCCCCCCC1=C(OC)C(=O)c2ccc(C)nc2C1=O | 0 |
O=C1C=CC(=O)c2c(-c3ccccc3[N+](=O)[O-])cc(Cl)nc21 | 0 |
N=c1ccn(C2OC(CO)CC2F)c(=O)[nH]1 | 1 |
Cc1cn(C2CC(O)C(CO)O2)c(=O)n2nnnc12 | 0 |
COc1ccc2nc3ccccc3c(NCCCCN(C)CCCl)c2c1.Cl | 0 |
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O | 0 |
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O | 0 |
C=C1C(=O)OC(CCCCC)C1C(=O)O | 0 |
N#CC1(C2SCCS2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCCC21 | 0 |
O=C1c2ccccc2C(=O)C1(Cl)C1(Cl)C(=O)c2ccccc2C1=O | 0 |
O=C(O)c1c2c(c(C(=O)O)c3ccccc13)-c1ccccc1-2 | 0 |
Clc1ccc2cccc3c2c1C1OC3c2ccccc21 | 0 |
c1c2c(cc3c1OCO3)C(c1onc3cc4c(cc13)OCO4)=NCC2 | 0 |
C1=CC2CCC1CN2CCC1CNc2ccccc21 | 0 |
COc1ccc2c(C(=O)O)cc3ccccc3c2c1OC | 0 |
ON1CCc2c([nH]c3ccccc23)C1c1ccccc1Br | 0 |
ON1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1 | 0 |
COc1ccc(C(C#N)=C(N)SCc2ccccc2Cl)cc1 | 0 |
COc1ccc(-c2cc3ccccc3nc2O)cc1OC | 0 |
O=[N+]([O-])C1(CO)COC2(OC1)c1ccccc1-c1ccccc12 | 0 |
COc1cc(Br)c(C(=Cc2ccccc2N)C(=O)O)cc1OC | 0 |
O=C(C(=O)N1CC2C=CC1CC2)c1c[nH]c2ccccc12 | 0 |
COc1cc(O)c(C(=O)C2Cc3ccccc32)c(OC)c1 | 0 |
COC(=O)C1=C(C(=O)OC)SC(C(C(=O)OC)=C2SC3=C(CCCC3)S2)S1 | 0 |
CC(=O)Nc1c(C)ccc2c1C(=O)c1ccccc1C2=O | 0 |
O=C1C=C(Br)c2c(-c3ccccc3)oc3cccc1c23 | 0 |
O=C1OC(=O)c2c1nc1ccccc1c2-c1ccccc1 | 0 |
O=C1C=Cc2c(-c3ccccc3)oc3cccc1c23 | 0 |
O=C(O)C(O)=C1C=C(c2ccccc2)c2ccccc21 | 0 |
COC(=O)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O | 0 |
COc1ccccc1C(=O)N(C)c1ccc(Cl)c(C(=O)OC(C)C)c1 | 0 |
NCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | 0 |
CC12C(=O)N(CCN)C(=O)C1C1c3ccccc3C2c2ccccc21 | 0 |
CC(=O)OC12C=CC(=O)N1c1ccccc1C(=O)O2 | 0 |
CC(=O)OC12C(C)=C(C)C(=O)N1c1ccccc1N2C(C)=O | 0 |
C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | 0 |
C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | 0 |
C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C | 0 |
C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C | 0 |
C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(O)C12)C3(C)C | 0 |
C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2O)C1(C)C | 0 |
COC1(OC)CC2CCCCC2=C(C)N1S(=O)(=O)c1ccccc1 | 0 |
CCOC(=O)c1c[nH]c2nc(=O)c3ccccc3n2c1=O | 0 |
CCOC(=O)c1cnc2oc(-c3ccc(OC)cc3)nn2c1=O | 0 |
COc1cc2c(cc1O)C1(C(=O)c3ccc4c(c3C1O)OCO4)N(C)CC2 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccc(C)c2O1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2ccc(C)cc2O1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2ccc(N)cc2O1 | 0 |
Nc1ccc2c(c1)O[Sn](c1ccccc1)(c1ccccc1)OC2=O | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cc(I)cc(I)c2O1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccc(OC)c2O1 | 0 |
C=CCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
OCC(O)CCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
OCC(O)CCC[Sn](Br)(c1ccccc1)c1ccccc1 | 0 |
CC(=O)OCC(CCC[Sn](Cl)(Cl)c1ccccc1)OC(C)=O | 0 |
c1ccc([Sn](Oc2cccc3cccnc23)(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([Sn](Sc2cccc3cccnc23)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCCC[Sn](CCCC)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | 0 |
CCCC[Sn](CCCC)(Sc1cccc2cccnc12)Sc1cccc2cccnc12 | 0 |
c1ccc(C[Sn](Cc2ccccc2)(Oc2cccc3cccnc23)Oc2cccc3cccnc23)cc1 | 0 |
c1ccc(C[Sn](Cc2ccccc2)(Sc2cccc3cccnc23)Sc2cccc3cccnc23)cc1 | 0 |
c1ccc([Sn](Oc2cccc3cccnc23)(Oc2cccc3cccnc23)c2ccccc2)cc1 | 0 |
c1ccc([Sn](Sc2cccc3cccnc23)(Sc2cccc3cccnc23)c2ccccc2)cc1 | 0 |
C=C[Sn](C=C)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | 0 |
C=C[Sn](C=C)(Sc1cccc2cccnc12)Sc1cccc2cccnc12 | 0 |
Oc1ccncc1-c1cnccc1O | 0 |
Oc1cccc(-c2cccc(O)n2)n1 | 0 |
NC(CCCC(N)P(=O)(O)O)P(=O)(O)O | 0 |
Cc1csc(CCC(N)C(=O)O)n1 | 0 |
NC(CCc1nc(-c2ccccc2)cs1)C(=O)O | 0 |
NC(CCc1ncc(-c2ccccc2)s1)C(=O)O | 0 |
NC(CCc1ncc(C(=O)O)s1)C(=O)O | 0 |
O=C(CCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O | 0 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(=O)O | 0 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(C)C)C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O | 0 |
CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(C)CC)C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)O | 0 |
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