90445883
  -OEChem-05201911033D

 52 55  0     1  0  0  0  0  0999 V2000
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    2.0272   -1.5871   -0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2576   -3.0512   -0.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    2.1746   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.7356    0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9563    0.3319   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    2.2542    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.8658   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    0.6498   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.9691   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430    0.0989    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.4254   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -1.7470   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -0.8485    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.7175   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.9456   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -3.1190   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    0.0002    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.6834    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -3.7239   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    3.0655    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    0.0142    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -1.6694    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -0.8206    2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    4.0065   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.8143   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    0.6658    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.1898   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -1.8698   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.6821    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    1.1672   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8723   -2.3583    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)[C@](O)(CNC1=C(F)C=NC(=N1)C1=NN(CC2=C(F)C=CC=C2)C(=C1)C1=NOC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1

> <INCHI_KEY>
YWQFJNWMWZMXRW-HXUWFJFHSA-N

> <FORMULA>
C21H16F5N7O3

> <MOLECULAR_WEIGHT>
509.397

> <EXACT_MASS>
509.123478218

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50255394533102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-yl)amino]-2-hydroxy-2-(trifluoromethyl)propanamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.7949761930000006

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402928165381569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.071685984011184

> <JCHEM_PKA_STRONGEST_BASIC>
0.8205024757336707

> <JCHEM_POLAR_SURFACE_AREA>
144.98000000000002

> <JCHEM_REFRACTIVITY>
137.66039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$