447734
  -OEChem-10051720563D

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M  END
> <DATABASE_ID>
DB07076

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=CC=C(C=C2C=C1)C(=O)NC1=CC=CC(OC2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)

> <INCHI_KEY>
FWTQOPWAMQXIMI-UHFFFAOYSA-N

> <FORMULA>
C23H23N3O2

> <MOLECULAR_WEIGHT>
373.4476

> <EXACT_MASS>
373.179026995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999948582256927

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19388735746543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.172106453666666

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.36284852872525

> <JCHEM_PKA_STRONGEST_BASIC>
11.288901043883037

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
122.59059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$