66834636
  -OEChem-09231820413D

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M  END
> <DATABASE_ID>
DBMET02145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC2=C(C=C1N1CCC(N)CC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O/c1-4-16-12-19-20(13-22(16)30-9-7-17(28)8-10-30)26(2,3)25-23(24(19)31)18-6-5-15(14-27)11-21(18)29-25/h5-6,11-13,17,29H,4,7-10,28H2,1-3H3

> <INCHI_KEY>
VGJLXNWBXFHENP-UHFFFAOYSA-N

> <FORMULA>
C26H28N4O

> <MOLECULAR_WEIGHT>
412.537

> <EXACT_MASS>
412.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70322074429646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.290284294666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18112828016153

> <JCHEM_PKA_STRONGEST_BASIC>
9.826561314203275

> <JCHEM_POLAR_SURFACE_AREA>
85.91

> <JCHEM_REFRACTIVITY>
135.96900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$