smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC12CCCC(C#N)(C1)OC2=O | 0 |
CC1(C)OC(=O)C(C)(C(O)c2ccccc2)O1 | 0 |
CC1C=CC(O)C2(CO)CC3(CCC12)OCCO3 | 0 |
CCC(=O)C12OC3OC(C)(C)OC3C1OC(C)(C)O2 | 0 |
CC12CC=CC(=O)C1(C)CCC(=O)C2 | 0 |
CC1C2CC=CC(=O)C2(C)CCC12OCCO2 | 0 |
Oc1cccc2c1nc(O)c1c(O)c3c(cc12)OCO3 | 0 |
Oc1ccc2c(c1)nc(O)c1c(O)c3c(cc12)OCO3 | 0 |
CC(=O)Oc1c2c(cc3c1C(=O)NC1C3=CC(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCO2 | 0 |
CC(=O)Oc1cccc2c1nc(O)c1c(OC(C)=O)c3c(cc12)OCO3 | 0 |
CC(=O)OC1C(O)C=C2c3cc4c(c(O)c3C(=O)NC2C1OC(C)=O)OCO4 | 0 |
CC(=O)OC1C=C2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCO4 | 0 |
CC(=O)Oc1c2c(cc3c1C(=O)NC1C3=CC(O)C(OC(C)=O)C1OC(C)=O)OCO2 | 0 |
COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc3cccnc3c2O)cc1 | 0 |
COc1ccc(C(c2ccc3cccnc3c2O)c2ccc3cccnc3c2O)cc1 | 0 |
COc1ccc(C2C3=C4[OH+][Ge]5([O+]=C4C=C(C(C)C)C=C3)[O+]=C3C=C(C(C)C)C=CC2=C3[OH+]5)cc1 | 0 |
CC(C)c1ccc(C(c2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.[NaH] | 0 |
CC(C)c1ccc(C(c2ccc(OCC(=O)NCCN(C)C)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.Cl | 0 |
COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)cc1 | 0 |
COc1ccc(C(C2=C(C)C(=O)c3ccccc3C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 | 0 |
O=C(c1ccccc1)c1oc2ccc(Br)cc2c1-c1cnn(-c2ccccc2)c1 | 0 |
CC1CC2C(=O)NC(=O)C2c2[nH]c3ccccc3c21 | 0 |
CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2c1c1ccccc1n2Cc1ccccc1 | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1c3ccccc3n(Cc3ccccc3)c21 | 0 |
CC(C)(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12 | 0 |
COc1cccc(C=C(NC(C)=O)c2nc3cc(Cl)ccc3[nH]2)c1 | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2c(O)nc(S)nc2[nH]1)c1ccccc1 | 0 |
Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3c(O)nc(S)nc3[nH]2)cc1 | 0 |
Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 | 0 |
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)c1ccccc1 | 0 |
O=C(NC(=Cc1cc(Cl)ccc1Cl)c1nc2c(O)nc(S)nc2[nH]1)c1ccccc1 | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c(O)nc(S)nc3[nH]2)cc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3cncnc3[nH]2)cc1 | 0 |
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3c(O)nc(S)nc3[nH]2)cc1)c1nc2c(O)nc(S)nc2[nH]1)c1ccccc1 | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3c(O)nc(S)nc3[nH]2)cc(OC)c1OC | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
Nc1ccc(C(=O)NC(=CC=Cc2ccco2)c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3cncnc3[nH]2)cc(OC)c1OC | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccccc3[nH]2)cc1 | 0 |
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC | 0 |
CC(=O)Nc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 | 0 |
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc(Cl)cc3[nH]2)cc1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 | 0 |
CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=NC3C(=O)c4ccccc4C(=O)C3N2)cc1)C1=NC2C(=O)c3ccccc3C(=O)C2N1 | 0 |
Nc1ccc(C(=O)NC(=CC=Cc2ccco2)c2nc3c(O)nc(S)nc3[nH]2)cc1 | 0 |
Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3s2)cc1 | 0 |
O=C(NC(=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(OC)c1OC | 0 |
CC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O | 0 |
COc1ccccc1C=C1N=C(C)OC1=O | 0 |
CC1=NC(=Cc2ccc(C)cc2)C(=O)O1 | 0 |
O=C(NC(=Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1ccccc1O)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1c(O)ccc2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
CC1=NC(=Cc2ccc(C=C3N=C(C)OC3=O)cc2)C(=O)O1 | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccccc1 | 0 |
CC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)O1 | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1c(O)cc(O)cc1O | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)c1nc2ccc(Cl)cc2[nH]1 | 0 |
CC(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1 | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccc2ccccc2c1 | 0 |
O=C(NC(=Cc1ccc(Br)cc1)c1nc2ccccc2s1)c1ccccc1 | 0 |
O=C(NC(=Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
O=C(NC(=Cc1ccc(F)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | 0 |
CC(CC(=O)N1C(=O)C(C)(C)C(O)C1CC(C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 0 |
Cc1cc2c(cc1CO)N1Cc3cc(C)c(CO)cc3N(C2)C1 | 0 |
Cc1cc2c(cc1C)N1Cc3c(ccc(C)c3C)N(C2)C1.Cc1cc2c(cc1C)N1Cc3cc(C)c(C)cc3N(C2)C1 | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccccc2)n1 | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(Br)cc1 | 0 |
Nc1ccc(-c2cc(C(=O)Nc3nccs3)nc(S)n2)cc1 | 0 |
Cc1ccccc1C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)NC(=S)NC1N | 0 |
COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)nc(NC#N)n2)cc1 | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)Nc2nccs2)c2ccc(OC)cc2)cc1 | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)CC(=O)C=Cc1ccccc1 | 0 |
Cc1ccc(NC(=O)c2nc(S)nc(N)c2-c2ccccc2C)cc1C | 0 |
CCCCCCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(S)n1 | 0 |
Nc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nc(S)n1 | 0 |
Cc1ccccc1NC(=O)C(=O)C1CN(c2ccccc2)NC1=N | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C1CC(=O)CCC1=O | 0 |
O=C(NC1C2CC3CC(C2)CC1C3)c1cc(C=Cc2ccccc2)nc(S)n1 | 0 |
COc1ccc(C(=O)C(C(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1 | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C(C#N)c1ccccc1 | 0 |
O=C(NC1C2CC3CC(C2)CC1C3)c1ccncn1 | 0 |
CCCC1=C(CC)C(C(=O)Nc2c(C)cccc2C)=NC(S)N1 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)c1cccc([N+](=O)[O-])c1 | 0 |
CC1=C(c2cc(C(=O)Nc3nccs3)nc(NC#N)n2)Sc2ccccc2N1 | 0 |
N#CC(N)(C(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 | 0 |
CC1=C(c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ncn2)Sc2ccccc2N1 | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2cccc(Cl)c2)c2ccc(OC)cc2)cc1 | 0 |
C=C1CCC(CCC2CCC3(OC2)OC2(O)CCC3(C)OC2(C)C)C(C)(C)C1CC=C1C(=O)OCC1O | 0 |
O=C(O)C(=CC=Cc1ccccc1)C(=O)O | 0 |
[N-]=[N+]=NCC(CO)OCn1cc(Cc2ccccc2)c(=O)[nH]c1=O | 0 |
[N-]=[N+]=NCC(CO)OCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3ccccc3)c(=O)[nH]c2=O)OC1CO | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3cccc(OCc4ccccc4)c3)c(=O)[nH]c2=O)OC1CO | 0 |
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