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PDBeChem : Molecule Descriptors
Molecule : AVK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H18ClN3/c19-17-12-14(13-20-9-8-18-21-10-11-22-18)6-7-16(17)15-4-2-1-3-5-15/h1-7,10-12,20H,8-9,13H2,(H,21,22) |
2 |
InChIKey
|
InChI |
1.03 |
HVVNUZVTSIFMPM-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3 |
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