448605
  -OEChem-10051720083D

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M  END
> <DATABASE_ID>
DB03082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

> <INCHI_KEY>
CSWQJKHBMACTGB-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9944004020899198

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05416853792162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9513267405025974

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.94020801911438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084352095702418

> <JCHEM_PKA_STRONGEST_BASIC>
11.178238643822933

> <JCHEM_POLAR_SURFACE_AREA>
142.79999999999998

> <JCHEM_REFRACTIVITY>
133.28409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$