smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#CC1(C2CC(=O)N(c3ccccc3)C2=O)CCCCC1=O | 0 |
O=C1NC2CCC(C2)C1c1ccccc1 | 0 |
CC12CC(C=O)C(=O)C(O)=C1CCC1C2CCC2(C)C1CCC2(C)O | 0 |
CC12Cc3conc3C(O)=C1CCC1C2CCC2(C)C1CCC2(C)O | 0 |
CC(=O)OC1CCC2C3CCC4C(=O)c5oncc5CC4(C)C3CCC12C | 0 |
CC12CC(C#N)C(=O)C(O)=C1CCC1C2CCC2(C)C(O)CCC12 | 0 |
CC(=O)OC1=C2CCC3C(CCC4(C)C(OC(C)=O)CCC34)C2(C)CC(C#N)C1=O | 0 |
CC(=O)OC1CCC2C3CCC4=C(O)C(=O)C(C#N)CC4(C)C3CCC12C | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C(CC#N)C(C)(C#N)CCC32)C1 | 0 |
CC(=O)C1CCC2C3CCC4c5nn(-c6ccccc6)nc5CCC4(C)C3CCC12C | 0 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)c3nn(-c4ccccc4)nc3CC12 | 0 |
COc1ccc2c(C3(O)CCNCC3)c[nH]c2c1 | 0 |
Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCC2.Cl | 0 |
COc1ccc2[nH]c3c(cnn4cnnc34)c2c1 | 0 |
CCn1cc(C=CC(C)c2cn(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
COC(=O)C=C1C2CC3CC(C2)C(O)C1C3 | 0 |
CC1(C)OC(=O)C(=C2CC(c3ccccc3)c3ccccc32)C(=O)O1 | 0 |
CCOC(=O)C(=C=C=C(c1ccccc1)c1ccccc1)C(=O)OCC | 0 |
CCOC(=O)C(C(=O)OCC)=C1C=C(c2ccccc2)c2ccccc21 | 0 |
Brc1cc2c(cc1Br)CN(c1ccccc1)C2 | 0 |
O=Cc1cc([N+](=O)[O-])no1 | 0 |
CC1C(=O)c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC1c1ccc(O)c(O)c1 | 0 |
O=C(C=Cc1ccc(O)cc1)OCC(O)COC1OC(CO)C(O)C(O)C1O | 0 |
COC1=C(C(=O)OC(C)(C)C)C2(C)C(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)C2(C)C1C(=O)OC(C)(C)C | 0 |
CCCCN1C(C)C=CC(C)[S+]1[O-] | 0 |
O=C1CCCC2(CCCC(=O)N2)C1 | 0 |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)OC3O | 0 |
CC1=CC2c3cc(c(O)cc3O)C(=O)C3C(C=C(C)CC3c3ccc(O)cc3O)c3cc(c(O)cc3O)C(=O)C2C(c2ccc(O)cc2O)C1 | 0 |
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O | 1 |
CC1(C)COC2C(N(Cc3ccccc3)Cc3ccccc3)C(=O)N21 | 0 |
COC1C(NC(=O)OC(C)(C)C)C(=O)N1Cc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC1C(=O)N2CCCOC12 | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.NCCCCN | 0 |
O=C(O)c1ccccc1NC(=O)C1CCCCC1 | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1 | 0 |
COC(=O)c1ccc(Cl)cc1NC(=O)C1CCCCC1 | 0 |
COC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCC1 | 0 |
Cl.Oc1nc(-c2ccccc2)nc2ccc(Cl)cc12 | 0 |
O=[N+]([O-])c1ccc(-c2nc(O)c3cc(Cl)ccc3n2)cc1 | 0 |
COc1ccc(-c2nc(O)c3cc([N+](=O)[O-])ccc3n2)cc1 | 0 |
Oc1nc(C2CCCCC2)nc2cc(Cl)ccc12 | 0 |
Oc1nc(C2CCCCC2)nc2ccc(Cl)cc12 | 0 |
O=[N+]([O-])c1cc2nc(-c3ccccc3)nc(O)c2cc1C(Cl)=Cc1ccccc1 | 0 |
O=[N+]([O-])c1cc2ncc(-c3ccccc3)c(O)c2cc1C(Cl)=Cc1ccccc1 | 0 |
Clc1ccc2c(Cl)nc(-c3ccccc3)nc2c1 | 0 |
Clc1ccc2nc(-c3ccccc3)nc(Cl)c2c1 | 0 |
NC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | 0 |
O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.[NaH] | 0 |
Cc1nc(C(=O)O)c2ccccc2n1 | 0 |
COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12 | 0 |
COc1ccc(CC23CCC(=O)N2CCc2cc(OC)c(O)cc23)cc1O | 0 |
COc1cc2c(cc1O)C1(Cc3ccc(OC)c(OC)c3)CCC(=O)N1CC2 | 0 |
COc1cc2c(cc1O)CC13CCC(=O)N1CCc1cc(OC)c(O)c-2c13 | 0 |
O=c1cc(CCc2ccccc2)oc2c(O)ccc(O)c12 | 0 |
CSc1s[s+]c(SC)c1[O-] | 0 |
COc1ccc2nc3ccccc3c(NCCCN(C)CCCl)c2c1.Cl | 0 |
CCN(CCCl)CCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | 0 |
N#CCN1CCOCCOCCN(CC#N)CCOCCOCC1 | 0 |
C1CN2CCO[SiH](O1)OCC2 | 0 |
ClC[Si]12OCCN(CCO1)CCO2 | 0 |
ClC(Cl)[Si]12OCCN(CCO1)CCO2 | 0 |
ClCCC[Si]12OCCN(CCO1)CCO2 | 0 |
N#CCCC[Si]12OCCN(CCO1)CCO2 | 0 |
c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1 | 0 |
C[Si]12OCCCN(CCO1)CCO2 | 0 |
CC(C)C(=O)OCN(C)c1nc(N(C)COC(=O)C(C)C)nc(N(C)COC(=O)C(C)C)n1 | 0 |
CN(COC(=O)C(C)(C)C)c1nc(N(C)COC(=O)C(C)(C)C)nc(N(C)COC(=O)C(C)(C)C)n1 | 0 |
COc1ccc(C=CC(=O)NC2CCN3CCCC23)cc1 | 0 |
CCCc1c(C)c(O)nc2c1C(=O)c1c(nc(O)c(C)c1CCC)C2=O | 0 |
CCCOC1OC(CS(=O)(=O)O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[NaH] | 0 |
C=CCOC1OC(CS(=O)(=O)O)C(O)C(O)C1O.[NaH] | 0 |
Nc1nc(Cl)nc2c1ncn2C1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[NaH] | 1 |
COc1cc2[nH]c3c(c2cc1OC)CCNC31CCC2(CC3c4c(cc(OC)c(O)c42)CCN3C)CC1OC | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CC(=O)C=O | 0 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O | 0 |
CC#CC#CC=C1C=CC2(OC=CC2OC(C)=O)O1 | 0 |
CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1N=Nc1ccccc1C(=O)O | 0 |
CC1=NN(C(=O)c2ccccc2Br)C(=O)C1N=Nc1ccccc1C(=O)O | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1N=Nc1ccccc1C(=O)O | 0 |
CC1=NN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C(=O)C1N=Nc1ccccc1C(=O)O | 0 |
CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1N=Nc1ccccc1C(=O)O | 0 |
CC1=NN(C(=O)c2ccccc2)C(C)C1N=Nc1ccccc1C(=O)O | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccccc3)c2C)c1 | 0 |
Cc1ccc(C(=O)n2nc(C)c(N=Nc3ccccc3)c2C)cc1 | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccccc3Cl)c2C)c1 | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccc(O)cc3)c2C)c1 | 0 |
Cc1nn(C(=O)c2c(O)cccc2Br)c(C)c1N=Nc1ccccc1 | 0 |
Cc1nn(C(=O)c2c(O)cccc2Cl)c(C)c1N=Nc1ccccc1 | 0 |
CC(=O)N1C(C(=O)O)CSC1c1ccc(F)cc1 | 0 |
CC(=O)N1C(C(=O)O)CSC1c1ccncc1 | 0 |
COc1cc2ccc(CC#N)cc2cc1OC | 0 |
COc1cc(OC)c(C#N)c(OC)c1C | 0 |
O=C(NN=Cc1cc(Br)ccc1O)NN=Cc1cc(Br)ccc1O | 0 |
CC(C(=O)O)C(=Cc1ccc2c(c1)OCO2)C(=O)O | 0 |
Oc1nc2c3ccccc3ccc2c2cc3c(cc12)OCO3 | 0 |
CCOC(=O)NC(=O)c1cn(CC(=O)NCC(=O)NCC(=O)NCCCN2CCN(CCCNC(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCCCCCCCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O | 0 |
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