|
PDBeChem : Molecule Descriptors
Molecule : 78H
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) |
2 |
InChIKey
|
InChI |
1.03 |
WBFYVDCHGVNRBH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N |
4 |
SMILES
|
CACTVS |
3.370 |
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N |
|