smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(CC(COS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Oc1ccc(C=Nc2nccs2)c(O)c1 | CI | 0 |
CC1(O)Oc2ccc3ccccc3c2C=C1C(N)=O | CI | 0 |
CC1=C(C(N)=O)C(c2ccncc2)C(C#N)C(=O)N1 | CI | 0 |
O=C1C=CC(=CC2SSC=CC23C=CC(=O)C3)C1 | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O | CM | 1 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
N=c1c2c3n(c4c(=O)n(-c5ccccc5)c(=S)n(c(=O)n1-c1ccccc1)c24)CCCCC3 | CI | 0 |
N#Cc1c2n(c3c(=O)n(-c4ccccc4)c(=S)[nH]c13)CCCCC2 | CI | 0 |
Cc1nc2cn3c(c2c(=O)[nH]1)CCCCC3 | CI | 0 |
O=c1[nH]c(=O)c2c3n(cc2[nH]1)CCCCC3 | CI | 0 |
CCOC(=O)c1c(NC(=O)Nc2ccccc2)c(C(N)=O)c2n1CCCCC2 | CI | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)c(C#N)c2n1CCCCC2 | CI | 0 |
Nc1nc(N)nc(-c2cccs2)n1 | CI | 0 |
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C | CI | 0 |
COC(=O)c1cc(C(=CCC2OCCO2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CM | 1 |
CCC1(Cc2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)CC1OC(C)=O | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OCc2ccccc2)ON2OC(C(=O)OC)CC21 | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OC2CCCCC2c2ccccc2)C1OC(C)=O | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OCc2ccccc2)C1OC(C)=O | CI | 0 |
Oc1c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1c(O)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc12 | CI | 0 |
CC1CN2C(=O)C(OC(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C3CCC1C32C | CI | 0 |
CC(=O)C1C(OCc2ccccc2)O[N+](=O)[C-](C)C1c1ccccc1 | CI | 0 |
CC12C3CCC1C(O)C(=O)N2CC3 | CI | 0 |
COc1ccc(C23CCC(=O)CC2N(C)CC3)cc1OC.Cl | CI | 0 |
COc1ccc(C23CCN(S(=O)(=O)c4ccc(C)cc4)C2C(CO)C2(CC3)OCC(C)(C)CO2)cc1OC | CI | 0 |
C=CC1(CCC2(c3ccc(OC)c(OC)c3)[CH-][N+](=O)OC(OC3CCCCC3C(C)(C)c3ccccc3)C2)OCC(C)(C)CO1 | CI | 0 |
COc1ccc(C23CCC4(OCC(C)(C)CO4)C4CON(OC(OC5CCCCC5C(C)(C)c5ccccc5)C2)C43)cc1OC | CI | 0 |
C=CC1(CCC(=C[N+](=O)[O-])c2ccc(OC)c(OC)c2)OCC(C)(C)CO1 | CI | 0 |
CCC1(c2ccc(OC)c(OC)c2)CCN2C(=O)C(O)CC21 | CI | 0 |
O=C(OCC(Cl)(Cl)Cl)N1CCC(C2CCCCC2)C1 | CI | 0 |
CC1=C(C(=O)NC(CC(C)C)C(=O)O)N2C(=O)C(NC(=O)C(N)Cc3ccccc3)C2SC1 | CI | 0 |
CC1=C(C(=O)NC(Cc2ccccc2)C(=O)O)N2C(=O)C(NC(=O)C(N)CC(C)C)C2SC1 | CM | 1 |
CC1=C(C(=O)NC(CC(C)C)C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | CM | 1 |
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 | CI | 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 | CI | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2OC(=O)C(=CC1O)C2N(C)C | CI | 0 |
Cc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(C)cc4)CC4(C2)OCCO4)OCCO3)cc1 | CI | 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 | CI | 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 | CI | 0 |
O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 | CI | 0 |
O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12 | CI | 0 |
C(CCCCc1nnc(N2CCOCC2)o1)CCCc1nnc(N2CCOCC2)o1 | CI | 0 |
C(CCCCc1nnc(N2CCCCC2)o1)CCCc1nnc(N2CCCCC2)o1 | CI | 0 |
Oc1ccc2ccccc2c1NCn1nc(CCCCCCCCc2nn(CNc3c(O)ccc4ccccc34)c(=S)o2)oc1=S | CI | 0 |
Oc1c(NCn2nc(CCCCCCCCc3nn(CNc4ccc5ccccc5c4O)c(=S)o3)oc2=S)ccc2ccccc12 | CI | 0 |
NNc1nnc(CCCCCCCCc2nnc(NN)n2N)n1N | CI | 0 |
Oc1ccc(O)c(Sc2nnc(CCCCCCCCc3nnc(Sc4cc(O)ccc4O)o3)o2)c1 | CI | 0 |
S=c1[nH]nc(CCCCCCCCc2n[nH]c(=S)o2)o1 | CI | 0 |
Oc1ccc2ccccc2c1OCc1nnc(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)n2Nc2ccccc2)n1Nc1ccccc1 | CI | 0 |
Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)n3Nc3ccccc3)n2Nc2ccccc2)ccc2ccccc12 | CI | 0 |
Nn1c(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)n2N)nnc1COc1c(O)ccc2ccccc12 | CI | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc4ccccc4c3O)n2N)nnc1COc1ccc2ccccc2c1O | CI | 0 |
Oc1ccc2ccccc2c1OCc1nnc(CCCCCCCCc2nnc(COc3c(O)ccc4ccccc34)o2)o1 | CI | 0 |
Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)o3)o2)ccc2ccccc12 | CI | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CSC2=Nc2ccccc2)cc1)N1C(=O)CSC1=Nc1ccccc1 | CI | 0 |
CNc1nnc(CNc2ccc(-c3nnc(NC)n3N)cc2)n1N | CI | 0 |
Nn1c(CNc2ccc(-c3nnc(Nc4ccc(Cl)cc4)n3N)cc2)nnc1Nc1ccc(Cl)cc1 | CI | 0 |
Cn1c(CNc2ccc(-c3n[nH]c(=S)n3C)cc2)n[nH]c1=S | CI | 0 |
S=c1[nH]nc(CNc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1 | CI | 0 |
Clc1ccc(Nc2nnc(CNc3ccc(-c4nnc(Nc5ccc(Cl)cc5)o4)cc3)o2)cc1 | CI | 0 |
Clc1ccc(Nc2nnc(CNc3ccc(-c4nnc(Nc5ccc(Cl)cc5)s4)cc3)s2)cc1 | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(c2c(I)c(=O)n(C)c(=O)n2C)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(NC(C)c2ccccc2)C1=O | CI | 0 |
CC(C)=CCCC(C)c1c2ncc[nH]c-2c(C)c(=O)c1O | CI | 0 |
COC(=O)c1nc2c(C)c(O)c(Oc3c(C)c(O)c(O)c(C(C)CCC=C(C)C)c3O)c(C(C)CCC=C(C)C)c2o1 | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(O)C(C)=C2N=C(c3ccccc3)C(=O)OC21 | CI | 0 |
CC(C)=CCCC(C)c1c2nc3ccccc3[nH]c-2c(C)c(=O)c1O | CI | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1c(C)n(C)n(-c3ccccc3)c1=O)C(=CNc1c(C)n(C)n(-c3ccccc3)c1=O)C(=O)C(O)=C2C(C)C | CI | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1c3ccccc3nc3ccccc13)C(=CNc1c3ccccc3nc3ccccc13)C(=O)C(O)=C2C(C)C | CI | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1nc(-c3ccccc3)cs1)C(=CNc1nc(-c3ccccc3)cs1)C(=O)C(O)=C2C(C)C | CI | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1ccccn1)C(=CNc1ccccn1)C(=O)C(O)=C2C(C)C | CI | 0 |
Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNCC1CCCN3CCCCC13)C(=CNCC1CCCN3CCCCC13)C(=O)C(O)=C2C(C)C | CM | 1 |
Oc1ccc(CCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
Clc1cccc(Cl)c1Nc1ccccc1Cc1nc2ccccc2[nH]1 | CI | 0 |
N#Cc1c(N=CC=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | CI | 0 |
N#Cc1c(N=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | CI | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1ccn2c(N3CCOCC3)[n+]3c4ccccc4[n+]4c(N5CCOCC5)n5ccccc5c4c3c2c1 | CI | 0 |
COc1ccc(C=NN2C(=O)c3c(N)c(C#N)c(-c4ccccc4)c(-c4ccccc4)c3C2=O)cc1 | CI | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(Nc1ccccc1)C2=O | CI | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=O)c1ccccc1)C2=O | CI | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=S)Nc1ccccc1)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=S)Nc1ccccc1)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=O)c1ccccc1)C2=O | CI | 0 |
Cc1ccc(S(=O)(=O)ON2C(=O)c3c(N)c(C#N)c(-c4ccccc4)c(-c4ccccc4)c3C2=O)cc1 | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(Nc1ccccc1)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(CCc1ccccc1)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(CCN1CCNCC1)C2=O | CI | 0 |
Cc1cc(S(=O)(=O)NC2=Nc3cccc(F)c3CN2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=NCc3nc4ccccc4n32)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3n2-c2ccccc2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3cccc4cccc([nH]2)c43)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=O)n2-c2ccccc2)c(S)cc1Cl | CI | 0 |
Cc1cc(C)c(O)c(CN2CCN(C(C)C)CCN(C(C)C)CC2)c1.[NaH] | CI | 0 |
COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)C(C(N)=O)C2CC(=O)c1ccc(N)cc1 | CM | 1 |
N#CC(C#N)C1CCC=C(Sc2ccccc2)C1Sc1ccccc1 | CI | 0 |
N#CC1(C#N)C2CCC=C(Sc3ccccc3)C21 | CI | 0 |
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