smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Br.CN1C(C)(C)CC(=O)C(Br)C1(C)C | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3CCC(C3)C2c2ccccc2)cc1 | 0 |
CN(C)CC1CCCCCCCCCCC1=O | 0 |
OCC1CCCCCCCCCCC12SCCCS2 | 0 |
CC1(C)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCC1C2 | 0 |
CC12CCC(CC1=NNC(N)=O)C2(C)C | 0 |
O=[N+]([O-])c1ccc(NN=C2C=CCCC2)c([N+](=O)[O-])c1 | 0 |
CC1(C)C(=NNC(N)=O)C2CCC1C2 | 0 |
CC(=O)Oc1c(C)cc(-c2cc(C)c(OC(C)=O)c(C)c2)cc1C | 0 |
Cc1cc(C)c(OC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)c1 | 0 |
O=C1CC2CCC(C1)S2 | 0 |
OC1CC2CCC(C1)S2 | 0 |
O=C1CC2CCC(C1)S2=O | 0 |
CN1C2CCC1CC(C)(O)C2 | 0 |
CN1C2CC(=O)CC1C(O)C2O | 0 |
CN1C2CC(=O)CC1C1OC(c3ccccc3)OC12 | 0 |
C=C1CC2CC(OS(=O)(=O)c3ccc(C)cc3)C(C1)N2C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(NS(C)(=O)=O)CCC4(C)C3CCC12C | 0 |
COc1ccc2c(C)c(Oc3c(Cl)c(Cl)c(O)c(C#N)c3C#N)oc2c1 | 0 |
CCCCC1(c2sccc2C(O)(C(F)F)C(F)(F)F)NC(C)(C)CO1 | 0 |
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2OC1OC(C)C(OC(=O)C(C)CC)C(OC2OC(C)C(O)C(O)C2O)C1OC(=O)C(C)CC | 0 |
CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 0 |
CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | 0 |
CN(C)CCOC1(Cc2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1.Cl | 0 |
Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1.O=C(O)C=CC(=O)O | 0 |
CN(C)CCOC1(CC2CCCCC2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | 0 |
CN(C)CCOC1(Cc2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | 0 |
Cc1cc2c3ccccc3[nH]c2c2ccnc(C)c12 | 0 |
Cc1cc2c3c([nH]c2c2ccnc(C)c12)CCCC3 | 0 |
CC1(OCCCOC2(C)C(=O)N3C2N(C(=O)OCc2ccccc2)CC3(C)C)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C | 0 |
CC1(C)CNCC(C)(OCCCOC2(C)CNCC(C)(C)NC2=O)C(=O)N1 | 0 |
CC1(C)CNCC(C)(OCc2ccccc2)N1 | 0 |
N#CC(N)=C(C#N)NC=N | 0 |
N#CC(N)=C(C#N)N=CNCc1ccccc1 | 0 |
COc1ccc(CNC=NC(C#N)=C(N)C#N)cc1OC | 0 |
N#CC(N)=C(C#N)N=CNCCO | 0 |
CC(=O)NNC=NC(C#N)=C(N)C#N | 0 |
N#CC(N)=C(C#N)N=CNc1ccccc1N | 0 |
N#CC(N)=C(C#N)N=CNc1ccc(N)cc1 | 0 |
CC(=O)Nn1cnc(C(=N)C#N)c1N | 0 |
Cc1ccc(-n2cnc(C(=N)C#N)c2N)cc1 | 0 |
N#CC(=N)c1ncn(-c2ccccc2N)c1N | 0 |
N#CC(=N)c1ncn(-c2ccc(N)cc2)c1N | 0 |
N#Cc1ncn(CCO)c1N | 0 |
N#Cc1ncn(-c2ccccc2)c1N | 0 |
CC(=O)Nc1c(C(=N)C#N)ncn1CCO | 0 |
N#CC(=N)c1ncn(CCO)c1NC(=O)C(F)(F)F | 0 |
COC(=N)c1ncn(Cc2ccccc2)c1N | 0 |
NC(=O)C(=O)c1ncn(Cc2ccccc2)c1N | 0 |
CC1(C)N=c2nc[nH]c2=C(C(N)=O)N1 | 0 |
CC1(c2ccccc2)N=c2nc[nH]c2=C(C(N)=O)N1 | 0 |
CC1(C)N=c2c(ncn2Cc2ccccc2)=C(C(N)=O)N1 | 0 |
CC1(C)N=c2c(ncn2CCO)=C(C(N)=O)N1 | 0 |
CC1(C)N=c2c(ncn2CCCO)=C(C(N)=O)N1 | 0 |
CC1(C)N=c2c(ncn2-c2ccccc2)=C(C(N)=O)N1 | 0 |
COc1ccccc1-n1cnc2c1=NC(C)(C)NC=2C(N)=O | 0 |
COc1ccc(-n2cnc3c2=NC(C)(C)NC=3C(N)=O)c(OC)c1 | 0 |
CC1(C)N=c2c(ncn2N)=C(C(N)=O)N1 | 0 |
CCC1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1 | 0 |
COc1nc(C)nc2c1ncn2Cc1ccccc1 | 0 |
Cc1nc(O)c2ncn(CCO)c2n1 | 0 |
Cc1nc(OCc2ccccc2)c2ncn(CCO)c2n1 | 0 |
CC1=Nc2c(C#N)ncn2N=C(C)C1 | 0 |
Oc1ccc(Cl)cc1-c1nc(S)nc(-c2ccccc2)c1Cl | 0 |
Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)nc(S)n1 | 0 |
CCN(CC)CCOCCn1c2c(c3ccccc31)CCCC2 | 0 |
CN(C)CCCOCCn1c2c(c3ccccc31)CCCC2 | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCCC2)CCCC1 | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCCCC2)CCCC1 | 0 |
O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3 | 0 |
O=C1CCCc2cc3c(cc21)CC1(C3)Cc2ccc3c(c2C1)C(=O)CCC3 | 0 |
CCc1cc2c(c3c1CCCC3=O)CC1(Cc3ccc(C(=O)OC)cc3C1)C2 | 0 |
CCc1cc2c(c3c1CCCC3=O)CC1(C2)Cc2cc(CC)c3c(c2C1)C(=O)CCC3 | 0 |
CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCCC4)CCCC2.CC(N)c1ccccc1 | 0 |
CCc1cc2c(cc1CCCC(=O)O)CC1(Cc3ccc(C(=O)O)cc3C1)C2 | 0 |
CCOC(=O)C(C#N)=Cc1ccc2c(c1)CC1(C2)Cc2cc(CC)c(C(C)O)cc2C1 | 0 |
CCc1cc2c(cc1C(=O)CCC(=O)O)CC1(C2)Cc2cc(CC)c(C(=O)CCC(=O)O)cc2C1 | 0 |
Cc1cc2c(cc1C(=O)CCC(=O)O)CC1(C2)Cc2cc(C)c(C(=O)CCC(=O)O)cc2C1 | 0 |
O=C(O)c1ccccc1CC(Cc1ccc2c(c1)CCC2)C(=O)O | 0 |
COC(=O)c1ccccc1CC(Cc1ccc2c(c1)CCC2)C(=O)OC | 0 |
COC(=O)c1ccccc1CC1Cc2cc3c(cc2C1)CCC3 | 0 |
COC(=O)c1cc(CC2Cc3cc4c(cc3C2)CCC4)cc2c1CCC2 | 0 |
COC(=O)c1cc2c(cc1CC1Cc3cc4c(cc3C1)CCC4)CCC2 | 0 |
O=C1c2cc3c(cc2CC12Cc1ccccc1C2)CCC3 | 0 |
O=C1c2c(ccc3c2CCC3)CC12Cc1ccccc1C2 | 0 |
O=C1c2ccccc2CC12Cc1cc3c(cc1C2)CCC3 | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2)CCC4)CCC3 | 0 |
O=C1c2c(ccc3c2CCC3)CC12Cc1cc3c(cc1C2)CCC3 | 0 |
O=C1c2c(ccc3c2CCCC3)CC12Cc1ccccc1C2 | 0 |
Cc1ccc2c(c1)CC1(C2)Cc2ccc(C)cc2C1=O | 0 |
Cc1cccc2c1CC1(C2)Cc2c(C)cccc2C1=O | 0 |
OC1c2ccccc2CC12Cc1ccccc1C2 | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
COC(O)C(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | 0 |
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