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PDBeChem : Molecule Descriptors
Molecule : VMN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C12H10ClNO2/c13-10-3-1-9(2-4-10)8-14-6-5-11(15)7-12(14)16/h1-7,15H,8H2 |
2 |
InChIKey
|
InChI |
1.06 |
BQQOYSQBBQLOAB-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc(cc1)CN1C=CC(O)=CC1=O |
4 |
SMILES
|
CACTVS |
3.385 |
OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CN2C=CC(=CC2=O)O)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CN2C=CC(=CC2=O)O)Cl |
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