6914568
  -OEChem-10051720523D

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    6.9240    3.5686   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    4.3543    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=C(NC=C2NC(=O)C2=CN=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

> <INCHI_KEY>
YJWJKKXGAPWLGT-UHFFFAOYSA-N

> <FORMULA>
C24H24N6O

> <MOLECULAR_WEIGHT>
412.487

> <EXACT_MASS>
412.20115942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8846622467474737

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59370318247721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.698398615333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.93287453025829

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.618444213785219

> <JCHEM_PKA_STRONGEST_BASIC>
7.883301885598552

> <JCHEM_POLAR_SURFACE_AREA>
77.14999999999999

> <JCHEM_REFRACTIVITY>
123.93169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$