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PDBeChem : Molecule Descriptors
Molecule : H9V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XHUZEPHBFHVYMY-YQQAZPJKSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F |
4 |
SMILES
|
CACTVS |
3.385 |
FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF |
|