Mrv1909 05201915332D          

 29 32  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB15448

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15448

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acumapimod

> <SYNONYMS>
Acumapimod

$$$$