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PDBeChem : Molecule Descriptors
Molecule : AX8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18) |
2 |
InChIKey
|
InChI |
1.03 |
JBNABAJVIVYIDA-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
Clc1ccc(cc1Cl)Cn2c3ccccc3nc2N |
4 |
SMILES
|
CACTVS |
3.341 |
Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N |
|