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PDBeChem : Molecule Descriptors
Molecule : T0T
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
NAVOUHWZGHPJBG-YOKLGZCWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N |
|