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PDBeChem : Molecule Descriptors
Molecule : W7V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KPSCQDHJPNEXSJ-LDYMZIIASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1CCC3C1(C(N(C)c2cnnc2)=O)C3 |
4 |
SMILES
|
CACTVS |
3.385 |
CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1c[nH]nc1)C(=O)C23CCCC2C3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN(C(=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1c[nH]nc1)C(=O)C23CCC[C@@H]2C3 |
|