17751090
  -OEChem-10051722543D

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    0.6260    0.4192   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.1730    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.4768   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.2497   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -0.6684    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.9531   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323   -0.1798    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -0.8831    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.7384   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723   -0.4096    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORDHXXHTBUZRCN-NTEUORMPSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(O)C1=CC=CC=C1C1=CC=C2N=C(NC2=C1)\C=C\C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+

> <INCHI_KEY>
ORDHXXHTBUZRCN-NTEUORMPSA-N

> <FORMULA>
C25H21F3N2O

> <MOLECULAR_WEIGHT>
422.451

> <EXACT_MASS>
422.160597793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48311169758894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,3-benzodiazol-6-yl}phenyl)propan-2-ol

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
6.279576473333334

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.677189417716544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489422634325216

> <JCHEM_PKA_STRONGEST_BASIC>
5.297347946741661

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
116.80820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,3-benzodiazol-5-yl}phenyl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$