22596429
  -OEChem-10061700353D

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    1.4575   -2.9483    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(OC)C=C1C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5O3/c1-25-20(24)13-3-5-14(6-4-13)21(29)27-18-9-8-16(31-2)11-17(18)22(30)28-19-10-7-15(23)12-26-19/h3-12H,1-2H3,(H2,24,25)(H,27,29)(H,26,28,30)

> <INCHI_KEY>
WPIREPCQDPQVJB-UHFFFAOYSA-N

> <FORMULA>
C22H20ClN5O3

> <MOLECULAR_WEIGHT>
437.88

> <EXACT_MASS>
437.1254672

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65170835505692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloropyridin-2-yl)-5-methoxy-2-[4-(N-methylcarbamimidoyl)benzamido]benzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.1782518143333327

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.263806437416598

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86201387851267

> <JCHEM_PKA_STRONGEST_BASIC>
10.973694964124332

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
132.99669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloropyridin-2-yl)-5-methoxy-2-[4-(N-methylcarbamimidoyl)benzamido]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$