467825
  -OEChem-10061700063D

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    2.6069   -1.0144    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7305   -0.3573   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.5349    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.4694    2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -0.8469   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8058    0.0270    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268   -0.7012   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

> <INCHI_KEY>
OPAHEYNNJWPQPX-RCDICMHDSA-N

> <FORMULA>
C22H17F2N5OS

> <MOLECULAR_WEIGHT>
437.47

> <EXACT_MASS>
437.112187687

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.06760041382108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.143500234

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.683221737543231

> <JCHEM_PKA_STRONGEST_BASIC>
2.4614978635511213

> <JCHEM_POLAR_SURFACE_AREA>
87.62

> <JCHEM_REFRACTIVITY>
123.94069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ravuconazole

> <JCHEM_VEBER_RULE>
0

$$$$