Mrv0541 02231217232D          

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M  END
> <DATABASE_ID>
DB04049

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CC(=O)NC2=NC=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)

> <INCHI_KEY>
CJIIERPDFZUYPI-UHFFFAOYSA-N

> <FORMULA>
C25H21N3O3

> <MOLECULAR_WEIGHT>
411.4525

> <EXACT_MASS>
411.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00830950200628337

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9931777666243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.596063712

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.775078912177912

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.178277469669828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26487024628793066

> <JCHEM_POLAR_SURFACE_AREA>
95.34

> <JCHEM_REFRACTIVITY>
119.68200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04049

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coelenteramide

$$$$