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PDBeChem : Molecule Descriptors
Molecule : 3KC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23) |
2 |
InChIKey
|
InChI |
1.03 |
JBHMPWHPXOOFNL-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
11.02 |
Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4 |
4 |
SMILES
|
CACTVS |
3.352 |
Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O |
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