smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(c2c(I)c(=O)n(C)c(=O)n2C)C1=O | 0 |
Clc1ccc(Nc2nnc(CNc3ccc(-c4nnc(Nc5ccc(Cl)cc5)s4)cc3)s2)cc1 | 0 |
Clc1ccc(Nc2nnc(CNc3ccc(-c4nnc(Nc5ccc(Cl)cc5)o4)cc3)o2)cc1 | 0 |
S=c1[nH]nc(CNc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1 | 0 |
Cn1c(CNc2ccc(-c3n[nH]c(=S)n3C)cc2)n[nH]c1=S | 0 |
Nn1c(CNc2ccc(-c3nnc(Nc4ccc(Cl)cc4)n3N)cc2)nnc1Nc1ccc(Cl)cc1 | 0 |
CNc1nnc(CNc2ccc(-c3nnc(NC)n3N)cc2)n1N | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CSC2=Nc2ccccc2)cc1)N1C(=O)CSC1=Nc1ccccc1 | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CN(c3ccc(Cl)cc3)C2=S)cc1)N1C(=O)CN(c2ccc(Cl)cc2)C1=S | 0 |
COc1ccc(N2CC(=O)N(C(=O)COc3ccc(OCC(=O)N4C(=O)CN(c5ccc(OC)cc5)C4=S)cc3)C2=S)cc1 | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CC(=O)N(c3ccccc3)C2=S)cc1)N1C(=O)CC(=O)N(c2ccccc2)C1=S | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CC(=O)N(c3ccc(Cl)cc3)C2=S)cc1)N1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S | 0 |
COc1ccc(N2C(=O)CC(=O)N(C(=O)COc3ccc(OCC(=O)N4C(=O)CC(=O)N(c5ccc(OC)cc5)C4=S)cc3)C2=S)cc1 | 0 |
c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccccc4)o3)o2)cc1 | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4)o3)o2)cc1 | 0 |
O=[N+]([O-])c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc([N+](=O)[O-])cc4)o3)o2)cc1 | 0 |
Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)o3)o2)ccc2ccccc12 | 0 |
Oc1ccc2ccccc2c1OCc1nnc(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)o2)o1 | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4Cl)o3)o2)c(Cl)c1 | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc(Cl)cc3)n2N)nnc1COc1ccc(Cl)cc1 | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc4ccccc4c3O)n2N)nnc1COc1ccc2ccccc2c1O | 0 |
Nn1c(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)n2N)nnc1COc1c(O)ccc2ccccc12 | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc(Cl)cc3Cl)n2N)nnc1COc1ccc(Cl)cc1Cl | 0 |
c1ccc(Nn2c(CCCCCCCCc3nnc(COc4ccccc4)n3Nc3ccccc3)nnc2COc2ccccc2)cc1 | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4)n3Nc3ccccc3)n2Nc2ccccc2)cc1 | 0 |
Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)n3Nc3ccccc3)n2Nc2ccccc2)ccc2ccccc12 | 0 |
Oc1ccc2ccccc2c1OCc1nnc(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)n2Nc2ccccc2)n1Nc1ccccc1 | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4Cl)n3Nc3ccccc3)n2Nc2ccccc2)c(Cl)c1 | 0 |
c1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccccc4)o3)o2)cc1 | 0 |
Clc1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccc(Cl)cc4)o3)o2)cc1 | 0 |
COc1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccc(OC)cc4)o3)o2)cc1 | 0 |
S=c1[nH]nc(CCCCCCCCc2n[nH]c(=S)o2)o1 | 0 |
Oc1ccc(O)c(Sc2nnc(CCCCCCCCc3nnc(Sc4cc(O)ccc4O)o3)o2)c1 | 0 |
NNc1nnc(CCCCCCCCc2nnc(NN)n2N)n1N | 0 |
S=c1oc(CCCCCCCCc2nn(CNc3ccccc3)c(=S)o2)nn1CNc1ccccc1 | 0 |
S=c1oc(CCCCCCCCc2nn(CNc3ccc(Cl)cc3)c(=S)o2)nn1CNc1ccc(Cl)cc1 | 0 |
COc1ccc(NCn2nc(CCCCCCCCc3nn(CNc4ccc(OC)cc4)c(=S)o3)oc2=S)cc1 | 0 |
Oc1c(NCn2nc(CCCCCCCCc3nn(CNc4ccc5ccccc5c4O)c(=S)o3)oc2=S)ccc2ccccc12 | 0 |
Oc1ccc2ccccc2c1NCn1nc(CCCCCCCCc2nn(CNc3c(O)ccc4ccccc34)c(=S)o2)oc1=S | 0 |
CCN(CC)c1nnc(CCCCCCCCc2nnc(N(CC)CC)o2)o1 | 0 |
C(CCCCc1nnc(N2CCCCC2)o1)CCCc1nnc(N2CCCCC2)o1 | 0 |
C(CCCCc1nnc(N2CCOCC2)o1)CCCc1nnc(N2CCOCC2)o1 | 0 |
CNc1nnc(CCCCCCCCc2nnc(NC)o2)o1 | 0 |
c1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccccc4)o3)o2)cc1 | 0 |
COc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(OC)cc4)o3)o2)cc1 | 0 |
C=Cc1nc2nnc(CCCCCCCCc3nnc4nc(C=C)[nH]n34)n2[nH]1 | 0 |
Cc1nc2nnc(CCCCCCCCc3nnc4nc(C)[nH]n34)n2[nH]1 | 0 |
O=C(CCCCCCCCC(=O)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1c(O)ccc2ccccc12)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1c(O)ccc2ccccc12 | 0 |
O=C(CCCCCCCCC(=O)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1ccc(Cl)cc1)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1ccc(Cl)cc1 | 0 |
COc1ccc(C=C2SC(c3c(O)ccc4ccccc34)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3c(O)ccc4ccccc34)C2=O)cc1OC | 0 |
COc1ccc(C=C2SC(c3ccc(Cl)cc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3ccc(Cl)cc3)C2=O)cc1OC | 1 |
COc1ccc(C=C2SC(c3ccccc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3ccccc3)C2=O)cc1OC | 0 |
O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12 | 0 |
c1cnc(SCc2nc3ccccc3o2)nc1 | 1 |
C=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | 0 |
O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | 0 |
C=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | 0 |
O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | 0 |
CC(=O)N1CC2(CN(C(C)=O)CC3(C1)OCCO3)OCCO2 | 0 |
O=C(N1CC2(CN(C(=O)C(F)(F)F)CC3(C1)OCCO3)OCCO2)C(F)(F)F | 0 |
Cc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(C)cc4)CC4(C2)OCCO4)OCCO3)cc1 | 0 |
C1COC2(CNCC3(CNC2)OCCO3)O1.Cl | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2OC(=O)C(=CC1O)C2N(C)C | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C | 0 |
CC1=C(C(=O)NC(CC(C)C)C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | 1 |
CC1=C(C(=O)NC(Cc2ccccc2)C(=O)O)N2C(=O)C(NC(=O)C(N)CC(C)C)C2SC1 | 1 |
CC1=C(C(=O)NC(CC(C)C)C(=O)O)N2C(=O)C(NC(=O)C(N)Cc3ccccc3)C2SC1 | 0 |
COc1cc2c(cc1OC)OC(c1c(OC)ccc(OC)c1O)CC2 | 0 |
CCOC(=O)C(C)c1nc2cc3cccnc3c(Cl)c2nc1O | 0 |
Oc1nc2cc(C(F)(F)F)ccc2nc1Cc1ccccc1 | 0 |
Oc1nc2ccc(C(F)(F)F)cc2nc1Cc1ccccc1 | 0 |
Oc1nc2cc(F)c(F)cc2nc1Cc1ccccc1 | 0 |
CC(C)(C)C(O)=Cc1nc2cc(F)c(F)cc2nc1O | 0 |
OCC1=CCN2CC(O)C(O)C12 | 0 |
COC(=O)C1CCCN1C(=O)OC(C)(C)C | 0 |
COC(=O)C1(CCCCl)CCCN1C(=O)OC(C)(C)C | 0 |
COC(=O)C12CCCN1CCC2 | 1 |
O=CC12CCCN1CCC2 | 0 |
CCC1(c2ccc(OC)c(OC)c2)CCN(S(=O)(=O)c2ccc(C)cc2)C1 | 0 |
COc1ccc(C2(CC(C)C)CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC | 0 |
O=C(OCC(Cl)(Cl)Cl)N1CCC(C2CCCCC2)C1 | 0 |
O=C(OCC(Cl)(Cl)Cl)OC1CCCC1(c1ccccc1)c1ccccc1 | 0 |
CCC1(c2ccc(OC)c(OC)c2)CCN2C(=O)C(O)CC21 | 0 |
C=CC1(CCC(=C[N+](=O)[O-])c2ccc(OC)c(OC)c2)OCC(C)(C)CO1 | 0 |
COc1ccc(C23CCC4(OCC(C)(C)CO4)C4CON(OC(OC5CCCCC5C(C)(C)c5ccccc5)C2)C43)cc1OC | 0 |
C=CC1(CCC2(c3ccc(OC)c(OC)c3)[CH-][N+](=O)OC(OC3CCCCC3C(C)(C)c3ccccc3)C2)OCC(C)(C)CO1 | 0 |
COc1ccc(C23CCN(S(=O)(=O)c4ccc(C)cc4)C2C(CO)C2(CC3)OCC(C)(C)CO2)cc1OC | 0 |
COc1ccc(C23CCC(=O)CC2N(C)CC3)cc1OC.Cl | 0 |
CCOC(C)OC1C(=O)OCC1(C)C | 0 |
CC(C)(C)COC1C2(OCCO2)C2CCC1(C)C2(C)C | 0 |
CC12C3CCC1C(O)C(=O)N2CC3 | 0 |
CC(=O)C1C(OCc2ccccc2)O[N+](=O)[C-](C)C1c1ccccc1 | 0 |
CC1CN2C(=O)C(OC(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C3CCC1C32C | 0 |
COc1c(Br)cc2ccccc2c1-c1c(OC)c(Br)cc2ccccc12 | 0 |
Oc1c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1c(O)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc12 | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OCc2ccccc2)C1OC(C)=O | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OC2CCCCC2c2ccccc2)C1OC(C)=O | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OCc2ccccc2)ON2OC(C(=O)OC)CC21 | 0 |
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