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PDBeChem : Molecule Descriptors
Molecule : C2Z
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H6NO6P/c9-6-3-4(8-14-6)5-1-2-7(13-5)15(10,11)12/h1-3,9H,(H2,10,11,12) |
2 |
InChIKey
|
InChI |
1.03 |
BRLJHMCTDKAUAY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OP(c1ccc(o1)c2cc(O)on2)(O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Oc1onc(c1)c2oc(cc2)[P](O)(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(oc1c2cc(on2)O)P(=O)(O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1onc(c1)c2oc(cc2)[P](O)(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(oc1c2cc(on2)O)P(=O)(O)O |
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