smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccc(Cl)cc5nc34)cc2)n1 | CI | 0 |
CC1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | CI | 0 |
N#CC1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | CI | 0 |
NC(=O)C1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | CI | 0 |
N[Co-4](N)(N)(N)(N)[NH+]1N=NC(C(=O)[O-])=N1.[Cl-] | CI | 0 |
CN(C)c1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | CI | 0 |
Cc1c(C(Cc2ccccc2N(C)C(=O)C=CC(=O)O)c2c[nH]c3ccccc23)c2ccccc2n1C | CI | 0 |
C=CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | CI | 0 |
CC#CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | CI | 0 |
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 | CI | 0 |
Cc1cc(O)c2c(c1)C(C1OC(CO)C(O)C(O)C1O)c1cc(O)cc(O)c1C2=O | CI | 0 |
O=C1c2c(O)cc(O)cc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 | CI | 0 |
CC(=O)OC1OC(C2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)C(O)C(O)C1O | CI | 0 |
CCC(=O)c1c(NOC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | CI | 0 |
CCC(=O)c1c(NOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | CI | 0 |
CCCC(=O)c1c(NOC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | CI | 0 |
CCCC(=O)c1c(NOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | CI | 0 |
C=CCN=C1N=C(C)C(C(=O)OCC)S1 | CI | 0 |
CCOC(=O)C1SC(=NC(=N)N[N+](=O)[O-])N=C1C | CI | 0 |
CCOC(=O)CC1=NC(=NC(=N)N[N+](=O)[O-])SC1 | CI | 0 |
C=CCN=C1N=C(CC(=O)OCC)CS1 | CI | 0 |
Cc1ccccc1-c1c(N)nc(N)nc1C(=O)Nc1nccs1 | CI | 0 |
Nc1nc(S)nc(C(=O)Nc2nccs2)c1-c1ccccc1 | CI | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2nccs2)n1 | CI | 0 |
N#CNc1nc(N)c(-c2ccc(Cl)cc2)c(C(=O)Nc2nccs2)n1 | CI | 0 |
CCOc1ccc(N=Cc2ccc3ccccc3n2)cc1 | CI | 0 |
CCOc1ccc(N=Cc2ccc3cc(C)ccc3n2)cc1 | CI | 0 |
Cc1ccc2nc(C=Nc3ccc(Cl)cc3)cc(C)c2c1 | CI | 0 |
Cc1ccc2nc(C=Nc3ccccc3Cl)cc(C)c2c1 | CI | 0 |
c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1 | CI | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)c(Cl)c1 | CI | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 | CI | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1 | CI | 0 |
COc1cccc2c(SCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CSc3c4ccccc4nc4c(OC)cccc34)c3ccccc3nc12 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(SCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CSc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CI | 0 |
Cl.O=C(CSc1c2ccccc2nc2ccccc12)Nc1ccccc1-c1ccccc1NC(=O)CSc1c2ccccc2nc2ccccc12 | CI | 0 |
Nc1ccc2c(SCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CSc3c4ccccc4nc4cc(N)ccc34)c3ccccc3nc2c1 | CI | 0 |
CCCCCCCCc1cc2c(O)c(c1)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)C2 | CI | 0 |
CC(C)c1cc2c(O)c(c1)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)C2 | CI | 0 |
CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)C2 | CI | 0 |
COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)C2 | CI | 0 |
CN1N=CSC12C(=O)N(c1ccccc1)C(=O)N2c1ccccc1 | CI | 0 |
Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3(SC=NN3C)C2=O)cc1 | CI | 0 |
CN1N=CSC12C(=O)N(c1ccc(Cl)cc1)C(=O)N2c1ccc(Cl)cc1 | CI | 0 |
CCN1N=CSC12C(=O)N(c1ccccc1)C(=O)N2c1ccccc1 | CI | 0 |
CN1C(=O)C(C)(C)NS1(=O)=O | CI | 0 |
CN1C(=O)CNS1(=O)=O | CI | 0 |
CC1NS(=O)(=O)N(C)C1=O | CI | 0 |
O=C1CNS(=O)(=O)N1 | CI | 0 |
O=[N+]([O-])C(=C1c2ccccc2-c2ccccc21)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C=C1c2ccccc2-c2ccccc21 | CI | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C(C#N)C#N | CI | 0 |
CN(C)C(=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21)N(C)C | CI | 0 |
COc1nc2c([nH]c(=N)n2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | CI | 0 |
COc1nc2c([nH]c(=N)n2C2OCC(O)C(O)C2O)c(=O)n1C | CI | 0 |
CSc1nc2c([nH]c(=N)n2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | CI | 0 |
CSc1nc2c([nH]c(=N)n2C2OCC(O)C(O)C2O)c(=O)n1C | CI | 0 |
O=C1c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1 | CM | 1 |
CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCOC(C)=O)c4c21)C(=O)N(Cc1ccccc1)C3=O | CI | 0 |
CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCO)c4c21)C(=O)N(Cc1ccccc1)C3=O | CI | 0 |
O=C1c2c(c3c4ccccc4n(COCCO)c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1 | CI | 0 |
CCOC(=O)N1N=NC2C1C1CC(C#N)(OC(C)=O)C2O1 | CI | 0 |
COC1(OC)CC2OC1C1N=NN(C(=O)OC(C)(C)C)C21 | CI | 0 |
CC(=O)OC1(C#N)CC2OC1C1N=NN(C(=O)OC(C)(C)C)C21 | CI | 0 |
CC(=O)OC1(C#N)CC2OC1C1C2N=NN1C(=O)OC(C)(C)C | CI | 0 |
Cn1nc(-c2ccccc2)c2c(C=Cc3ccccc3)onc2c1=O | CI | 0 |
COc1ccc(C=Cc2onc3c(=O)n(C)nc(-c4ccccc4)c23)cc1 | CI | 0 |
Cn1nc(-c2ccccc2)c2c(C=Cc3ccc(Cl)cc3)onc2c1=O | CI | 0 |
Cn1nc(-c2ccccc2)c2c(C=Cc3ccc(F)cc3)onc2c1=O | CI | 0 |
c1cncc(CN2CCCCC2)c1 | CI | 0 |
CC1CC(C)CN(Cc2cccnc2)C1 | CI | 0 |
CC1CCCC(C)N1Cc1cccnc1 | CI | 0 |
CC1CCN(Cc2cccnc2)CC1 | CI | 0 |
O=[N+]([O-])c1ccc(C=Cc2ccc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | CI | 0 |
COc1cc(C=Cc2ccc(C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC | CI | 0 |
CN(C)c1ccc(C=Cc2ccc(C=Cc3ccc(N(C)C)cc3)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C(Cl)=Cc2ccc(C=C(Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1 | CI | 0 |
O=C(O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | CI | 0 |
O=C(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1 | CI | 0 |
CC1NC(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
CC(C)C1NC(=O)CC(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
CC1NC(=O)CC(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
O=NN1C(c2ccccc2)CNC(=O)CC1c1ccccc1 | CI | 0 |
Cn1c2c(c3ccccc31)C1CCCCC1C1C(=O)NC(=O)C21 | CI | 0 |
COCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | CI | 0 |
COCCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | CI | 0 |
CCC1CCC2c3c([nH]c4ccc(C)cc34)C3C(=O)N(N(C)C)C(=O)C3C2C1 | CI | 0 |
Cc1ccccc1NC(=O)C(=NNC(=O)CC#N)C1C(=N)NN(c2ccccc2)C1=O | CI | 0 |
Cc1ccc(NC(=O)C(=NNC(=O)CC#N)C2C(=N)NN(c3ccccc3)C2=O)cc1C | CI | 0 |
N#CCC(=O)NN=C(C(=O)Nc1ccccc1)C1C(=N)NN(c2ccccc2)C1=O | CI | 0 |
C[N+](C)(C)CC(=O)NN=C(C(=O)Nc1ccc(Cl)cc1)C1C(=N)NN(c2ccccc2)C1=O.[Cl-] | CI | 0 |
O=C(CCC(=O)C1CCCC1=NO)Nc1ccc(Cl)cc1 | CI | 0 |
NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1cccc(Cl)c1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.