4369496
  -OEChem-10051720413D

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M  END
> <DATABASE_ID>
DB04739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

> <INCHI_KEY>
JHMBUEWQJDGKGS-UHFFFAOYSA-N

> <FORMULA>
C28H29N7O

> <MOLECULAR_WEIGHT>
479.5762

> <EXACT_MASS>
479.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8762169245250261

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63942234144251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.864251665666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.26927289858626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.954200074596816

> <JCHEM_PKA_STRONGEST_BASIC>
7.842536915580443

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
143.88809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$