11338127
  -OEChem-05201911333D

 48 51  0     0  0  0  0  0  0999 V2000
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   -1.8603    1.3690    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.8532    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.6759    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.9190    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.0110   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.7460   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.8403    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.6912    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.5555   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.2728   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -1.0470   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    1.3217   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -1.3178    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    1.0508    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.2690    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -2.6692    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6794   -4.3119   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -4.9682   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1N1N=CC(C(=O)C2=CC=CC(=C2)C#N)=C1N)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)

> <INCHI_KEY>
VGUSQKZDZHAAEE-UHFFFAOYSA-N

> <FORMULA>
C22H19N5O2

> <MOLECULAR_WEIGHT>
385.427

> <EXACT_MASS>
385.153874872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43344298672498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3381808886666673

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.424730495522665

> <JCHEM_PKA_STRONGEST_BASIC>
2.181685495427

> <JCHEM_POLAR_SURFACE_AREA>
113.80000000000001

> <JCHEM_REFRACTIVITY>
110.898

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-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

$$$$