46207733
  -OEChem-10051722543D

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M  END
> <DATABASE_ID>
DB12897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(CC2=CC3=C(N=CN([C@H]4CCCC[C@@H]4O)C3=O)C3=CC=CC=C23)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1

> <INCHI_KEY>
JUVQLZBJFOGEEO-GOTSBHOMSA-N

> <FORMULA>
C25H25N3O2

> <MOLECULAR_WEIGHT>
399.494

> <EXACT_MASS>
399.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87448448669201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]-3H,4H-benzo[h]quinazolin-4-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.6677533093333343

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.562269178332315

> <JCHEM_PKA_STRONGEST_BASIC>
6.029349527840938

> <JCHEM_POLAR_SURFACE_AREA>
65.79

> <JCHEM_REFRACTIVITY>
118.79379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]benzo[h]quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$