smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC12c3c4cc(Br)cc3Oc3cc(Br)cc(c31)Oc1cc(Br)cc(c12)O4 | 0 |
COC(=O)c1cc2c3c(c1)Oc1cc(C(=O)OC)cc4c1C3c1c(cc(C(=O)OC)cc1O4)O2 | 0 |
CC12c3c4cc(NC(=O)C(=O)NCc5ccc(-c6ccccn6)nc5)cc3Oc3cc(NC(=O)C(=O)NCc5ccc(-c6ccccn6)nc5)cc(c31)OC1C=C(NC(=O)C(=O)NCc3ccc(-c5ccccn5)nc3)C=C(O4)C12 | 0 |
C=C(C)COC(=O)COCC(=O)OCC(=C)C | 0 |
CON(C)C(=O)C1CC1(C)CO | 0 |
CC(NC(=O)C1CC1(C)CO)c1cccc2ccccc12 | 0 |
CC(NC(=O)C1CC1(C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc12 | 0 |
CC1=CCC(CC(C#CCCCC2OCCO2)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)CC1 | 0 |
CCOC(=O)C(O)C(NC(=O)OC(C)(C)C)C(=O)OCC | 0 |
C=CC1OC(CCCOC(=O)C(C)(C)C)OC1CC | 0 |
C=CC(OCOCC[Si](C)(C)C)C(CC)OC(CCCOC(=O)C(C)(C)C)OC | 0 |
C=CCC1C2CCC(O[Si](C(C)C)(C(C)C)C(C)C)(C(C(=O)OC)C2)C1O | 0 |
CC(C)[Si](OC12CCC(CC1O)CC2C(=O)O)(C(C)C)C(C)C | 0 |
CC(C)[Si](OC12CCC(CC1O)CC2CO)(C(C)C)C(C)C | 0 |
O=C(OCC1CC2C(=O)CCCC2O1)c1ccccc1 | 0 |
CON(C)C(=O)C1CCCO1 | 0 |
O=C1CCCC2OC(COC(=O)c3ccccc3)CC2O1 | 0 |
O=C1C=CCC2OC(COC(=O)Cc3ccccc3)CC2O1 | 0 |
COCOCC1CCCN1CN1CCCC1COCOC | 0 |
O=C(OCC1CC2C(=O)OCCCC2O1)c1ccccc1 | 0 |
O=C1CCCC2OC(COCc3ccccc3)CC12 | 0 |
O=C1OCCCC2OC(COCc3ccccc3)CC12 | 0 |
C=CCC1C(=O)C2(O[Si](C(C)C)(C(C)C)C(C)C)CCC1CC2NC(=O)OCC(Cl)(Cl)Cl | 0 |
COC(=O)NC1CC2CCC1(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)C2 | 0 |
C=C(CCOC)CCC1CCCCC(=C)C1O | 0 |
C=C(CCOC)CCC1CCCCC(=C)C1OC(C)=O | 0 |
C=CCCC1CCCCCC1=NN(C)C | 0 |
C=C(C)CCC1CCCCC(CN(C)C)C1=O | 0 |
O=C1C[N+]23CC(=O)[OH+][Zr]2456([OH+]1)([OH+]C(=O)C3)[OH+]C(=O)C[N+]4(CC(=O)[OH+]5)CC(=O)[OH+]6.[K+] | 0 |
[Cl-].c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Co-4]412([n+]3cccc4ccc5ccc[n+]1c5c43)[n+]1cccc3ccc4ccc[n+]2c4c31 | 0 |
C1CN[Co-4]23(N1)(NCCN2)NCCN3.O=C([O-])C(O)C(O)C(=O)[O-].[Cl-] | 0 |
CCOC(=O)c1c(C)nc2c3ccccc3c(C#N)c(C)n12 | 0 |
Cc1c(C#N)c2ccccc2c2nc3ccccc3n12 | 0 |
CC(=S)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O | 0 |
OC1OC(c2ccco2)C(F)(F)C(F)(F)C1(F)F | 0 |
OC1OC(c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F | 0 |
N#Cc1cc(Sc2ccc(N)c(C#N)c2)ccc1N | 0 |
O=C(O)c1cc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-] | 0 |
Nc1ncnc2ccc(Sc3ccc4ncnc(N)c4c3)cc12 | 0 |
Nc1nc(N)c2cc(Sc3ccc4nc(N)nc(N)c4c3)ccc2n1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)cc1 | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(OC)c1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(NC(=O)c3ccncc3)C2=O)cc1 | 0 |
Cc1c(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccccn3)C2=O)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(NC(N)=S)C2=O)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1cc(OC)cc(OC)c1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(OC)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(F)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(C#N)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1cc(OC)cc(OC)c1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(C(=O)OC)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(OC)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(F)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(C#N)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(C(=O)OC)cc1 | 0 |
COc1ccc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 | 0 |
COc1cc(OC)cc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)c1 | 0 |
Cc1cccc(NC(=S)Nc2ccc(Cl)cc2)n1 | 0 |
COc1ccc(NC(=S)Nc2cccc(C)n2)cc1 | 0 |
COc1ccc(NC(=S)Nc2cc(C)ccn2)cc1 | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1 | 0 |
O=[N+]([O-])c1ccc(NC(=S)Nc2ccccn2)cc1 | 0 |
Cc1c(C=NNC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C=NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccc(NC(=S)NN=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | 0 |
Cc1c(C=NNC(=S)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccccc1NC(=S)NN=Cc1c(C)n(C)n(-c2ccccc2)c1=O | 0 |
Cc1cccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1 | 0 |
Cc1ccnc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1 | 0 |
Brc1c(C#CCC2CCCCC2)ccc(C#CCC2CCCCC2)c1Br | 0 |
Brc1c(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br | 0 |
CC(C)(O)c1cc2c(cc1C(C)(C)O)-c1ccccc1-2 | 0 |
C[Si](C)(C)C1=C2C(=O)c3ccccc3C(=O)C2=C([Si](C)(C)C)C2CCCCC12 | 0 |
CC(=O)OCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)C(OC(C)=O)C1OC(C)=O | 0 |
COCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)C(OC)C1OC | 0 |
CC(=O)OCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)CC1OC(C)=O | 0 |
COC(=O)c1c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1C(=O)OC | 0 |
CC(=O)NCCC1CNc2ccccc21 | 0 |
CC(=O)NCCC1CN(C(=O)C=CC#C[Si](C)(C)C)c2ccccc21 | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2[nH]1.Cl | 0 |
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2[nH]1 | 0 |
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2[nH]1 | 0 |
Cl.O=C(OCCN1CCNCC1)c1cc2ccccc2[nH]1 | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2n1Cc1ccccc1.Cl | 0 |
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2n1Cc1ccccc1 | 0 |
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2n1Cc1ccccc1 | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2n1-c1ccccc1.Cl | 0 |
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2n1-c1ccccc1 | 0 |
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2n1-c1ccccc1 | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2[nH]1.Cl | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2n1Cc1ccccc1.Cl | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2n1-c1ccccc1.Cl | 0 |
BC#N.Cc1cn(CCCN(C)C)c(=O)[nH]c1=O | 0 |
BC#N.CN(C)CCCn1ccc(=O)[nH]c1=O | 0 |
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