smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)NC(C)(C)C1CC=C(C)CC1 | 0 |
COCCOCCOCCC(=O)NC1CC2CCC1(C)C2(C)C | 0 |
CCOC(=O)CC(=O)NC1CC2CCC1(C)C2(C)C | 0 |
CCCCC1(O)CC2CC1C(C)C2(C)C | 0 |
CC1(C)CC2(C)CC1CC2O | 0 |
CC1C(C)(C)C23CC12C1(OCCO1)C3Br | 0 |
O=C(C(=O)c1cc(-c2ccccc2)nc2ccc3ccccc3c12)c1ccccc1 | 0 |
C(=Nc1ccc(-c2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(C=Cc2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1 | 0 |
C(=Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12)c1ccc2ccccc2n1 | 0 |
CC(=O)CCNc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ccc4ccccc4c23)cc1 | 0 |
Cc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1 | 0 |
CC1(C)CC(=O)C2=C(C1)NC1=C(C2)C(=O)CC(C)(C)C1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(Cl)cc1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc2ccccc12 | 1 |
Cc1cc(Br)c(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)c(Br)c1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc([N+](=O)[O-])c1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc([N+](=O)[O-])cc1 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1C(=O)O | 0 |
CC1C2=C(CCCC2=O)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2 | 0 |
COc1ccc(C2C3=C(CCCC3=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 | 0 |
COc1cc(C2C3=C(CCCC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC | 0 |
CN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2 | 0 |
CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(-c2ccccc2)cc1 | 0 |
N#Cc1nc(C2=C(Cl)c3ccccc3OC2)[nH]c1C#N | 0 |
Clc1ccc2sc(-n3ccc4ccccc43)nc2c1 | 0 |
CN(CCCn1ccnc1[N+](=O)[O-])CCCn1ccnc1[N+](=O)[O-].O=S(=O)(O)O | 0 |
COC(=O)C1=C(C(=O)OC)SC(=C2c3ccsc3-c3sccc32)S1 | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3=O | 1 |
CC(C)C1=C(Cc2ccccc2)C(=O)OC1=Cc1cc(Cl)c(O)c(Cl)c1 | 0 |
O=C1NC2(CCNCC2)Oc2ccccc21 | 0 |
c1ccc(CN2CCC(=NN3CCCCC3)CC2)cc1 | 0 |
CC(Cc1ccccc1)N(C)Cc1nc(C2CCC([N+](=O)[O-])O2)no1 | 0 |
CCN(CC)Cc1nc(C2CCC([N+](=O)[O-])O2)no1 | 0 |
CN1c2ccccc2C(=O)NC12CCN(Cc1ccccc1)CC2 | 0 |
c1ccc(CN2CCC3(N4CCOCC4)C(C2)N=NN3c2ccccc2)cc1 | 0 |
O=C1NCC2(CCNCC2)N1 | 0 |
C=CCN1CCC2(CC1)NC(=O)c1ccccc1O2 | 0 |
CN1c2ccccc2C(=O)NC12CCNCC2 | 0 |
O=C1NCC2(CCN(Cc3ccccc3)CC2)N1 | 0 |
O=C1NC2(CCN(CCc3ccccc3)CC2)Oc2ccccc21 | 0 |
CN(C)CCCc1cccc2[nH]c3c(c12)CN(C)CC3.Cl | 0 |
Cl.O=C(CCCc1cccc2[nH]c3c(c12)CN(Cc1ccccc1)CC3)c1ccc(F)cc1 | 0 |
CN1c2ccccc2C(=O)NC12CCN(CC1COc3ccccc3O1)CC2 | 0 |
O=C(OC1CN2CCC1CC2)C1(c2ccccc2)COc2ccccc21 | 0 |
O=C1NC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)Oc2ccccc21 | 0 |
CN1c2ccccc2C(=O)NC12CCN(CCCC(=O)c1ccc(F)cc1)CC2.Cl | 0 |
Cl.O=C(CCCN1CCC2(CC1)NC(=O)c1ccccc1O2)c1ccc(F)cc1 | 0 |
O=C1N=C(NC2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1 | 0 |
CN1CCC2(CC1)C(NC1CCCCC1)=NC(=S)N2c1ccccc1 | 0 |
S=C1N=C(NC2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1 | 0 |
Cl.O=C(CCCN1CCc2[nH]c3ccccc3c2C1)c1ccc(F)cc1 | 0 |
O=C1NC(=O)C2(CCN(Cc3ccccc3)CC2)N1c1ccccc1 | 0 |
C(#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 | 0 |
c1ccc(CCN2CCc3[nH]c4ccccc4c3C2)cc1 | 0 |
COc1ccc2c3c([nH]c2c1)CCN(Cc1ccccc1)C3.Cl | 0 |
Cl.Fc1ccc2c3c([nH]c2c1)CCNC3 | 0 |
Cl.Fc1ccc2c3c([nH]c2c1)CCN(Cc1ccccc1)C3 | 0 |
Cl.Fc1ccc(C2(CCCN3CCc4[nH]c5cc(F)ccc5c4C3)OCCO2)cc1 | 0 |
CN1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1.Cl | 0 |
Cl.O=C(CCCN1CCc2[nH]c3cc(F)ccc3c2C1)c1ccc(F)cc1 | 0 |
O=C1NCC2(CCNCC2)N1c1ccccc1 | 0 |
O=C1N=C(NC2CCCCC2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 | 0 |
COc1cc2c3c([nH]c2c(OC)c1OC)CCN(Cc1ccccc1)C3.Cl | 0 |
O=C(CCCN1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1)c1ccc(F)cc1 | 0 |
O=C1NCC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 | 0 |
Cl.O=C(CCCN1CCC2(CC1)C(=O)NC(=O)N2c1ccccc1)c1ccc(F)cc1 | 0 |
CN1C(=O)N(c2ccccc2)C2(CCN(CC3COc4ccccc4O3)CC2)C1=O | 0 |
COc1ccc2c3c([nH]c2c1)CCN(CCCC(=O)c1ccc(F)cc1)C3 | 0 |
O=C1NCC2(CCN(CC3COc4ccccc4O3)CC2)N1c1ccccc1 | 0 |
O=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1 | 0 |
O=C(CCN1CCCC(O)C1COC(=O)C(O)(c1ccccc1)c1ccccc1)NCc1ccccc1 | 0 |
O=C(OC1CCN(Cc2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 | 0 |
Cl.O=C(CCCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)CC1)c1ccccc1 | 0 |
OC1(c2ccccc2)C2CCN(CC2)C1CN1CCOCC1 | 0 |
CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1 | 0 |
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2 | 0 |
CCC(=O)C1(N2CCOCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl | 0 |
CCC(=O)C(CCN1CCC2(CCCc3ccccc32)CC1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O | 0 |
O=C1OCC(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)=C1c1ccccc1 | 0 |
O=C(O)C1(CC(CCCN2CCCCC2)c2ccccc2)CCCC1 | 0 |
Cl.O=C(CCCN1CCC2(CC1)CC(c1ccccc1)OC2=O)c1ccc(F)cc1 | 0 |
CC#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 | 0 |
CC#CC(O)(C(=O)OC1CCN(C)C1)c1ccccc1 | 0 |
CCN(CC)C(=O)CCNC(C)Cc1c[nH]c2ccccc12 | 0 |
CCOC(=O)OC1(c2ccccc2)CCN(C)CC1 | 0 |
CN1CCC(OC(=O)Oc2ccccc2)(c2ccccc2)CC1 | 0 |
CC(C)CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O.Cl | 0 |
CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O | 0 |
CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O | 0 |
C=CCN(Cc1ccncc1)C(=O)C(O)(c1ccccc1)c1ccccc1 | 0 |
COC(=O)C1C(OC(=O)C(Cl)(c2ccccc2)c2ccccc2)CC2CCC1N2C.Cl | 0 |
CC(C)C=CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | 0 |
CN1C(CC(O)c2ccccc2)CCCC1CC(O)c1ccccc1 | 0 |
CN1CN(c2ccccc2)C2(CCN(CCC3COc4ccccc4O3)CC2)C1=O | 0 |
CN1CN(c2ccccc2)C2(CCN(CCc3csc4ccccc34)CC2)C1=O | 0 |
CN1CCC=C(COC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl | 0 |
Nc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(N)cc4S(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1.[NaH] | 1 |
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