77050711
  -OEChem-10051722583D

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    0.7098   -2.0624    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -1.4783   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.5201   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.0696    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.7607    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -1.8827    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.5124   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -1.7315   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    0.6635   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -0.4584   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    0.8976   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    0.6279   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -2.6075   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C1=CC=C(OCC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

> <INCHI_KEY>
IDUYJRXRDSPPRC-NRFANRHFSA-N

> <FORMULA>
C23H16F7N5O2

> <MOLECULAR_WEIGHT>
527.403

> <EXACT_MASS>
527.119221916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38499239617552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.693966530666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.858775281594408

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.665021048953808

> <JCHEM_PKA_STRONGEST_BASIC>
2.013231043994915

> <JCHEM_POLAR_SURFACE_AREA>
85.95

> <JCHEM_REFRACTIVITY>
128.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$