134397000
  -OEChem-09152318053D

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   -1.0288    1.3409    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.6950   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    0.7420   -0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.3342   -1.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.5968   -2.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.5205    0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3270    0.7392    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.4897    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    2.0960   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    0.7171    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.1567   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.4483   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -1.7239    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.3894    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.0805    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.7070   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -2.8579    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   -1.5232    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.5384   -2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -2.7575    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -0.7764    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    1.4574    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -2.4022   -3.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -0.2562    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    1.9777    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.1209    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.3948    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9405    1.4019    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.1457   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.8163    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7681   -3.8189    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.4454    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -3.6404    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6149   -3.1670   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=C(O1)C(=O)NC(CC1=CC=CC=C1)C(=O)C(N)=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O4/c1-12-24-17(14-9-5-6-10-15(14)22)19(29-12)21(28)25-16(18(26)20(23)27)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H2,23,27)(H,25,28)

> <INCHI_KEY>
XYQHCMDVGIJOTA-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O4

> <MOLECULAR_WEIGHT>
395.39

> <EXACT_MASS>
395.128134235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3078505887969452

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85010280247541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]formamido}-2-oxo-4-phenylbutanamide

> <JCHEM_LOGP>
2.3936480113333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32078381786771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6605883095332

> <JCHEM_PKA_STRONGEST_BASIC>
0.6769644404773999

> <JCHEM_POLAR_SURFACE_AREA>
115.28999999999999

> <JCHEM_REFRACTIVITY>
102.407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]formamido}-2-oxo-4-phenylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$