![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : J7G
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28) |
2 |
InChIKey
|
InChI |
1.03 |
ATBXCKLXXDLBAC-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3 |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl |
|