24743471
  -OEChem-05201910583D

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M  END
> <DATABASE_ID>
DB15192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C[C@H]2CCN([C@H]2C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1N=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1

> <INCHI_KEY>
GNIRITULTPTAQW-KNQAVFIVSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.472

> <EXACT_MASS>
372.195011409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52080608852432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4'-[(3aR,6aR)-5-methyl-octahydropyrrolo[3,4-b]pyrrol-1-yl]-[1,1'-biphenyl]-4-yl}-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.056568074666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190965415755741

> <JCHEM_POLAR_SURFACE_AREA>
39.15

> <JCHEM_REFRACTIVITY>
113.4705

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-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>
1

$$$$