Mrv2304 06022317112D          

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M  END
> <DATABASE_ID>
DB17874

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(C(=O)N\N=C\C1=CC(OC)=C(Br)C(OC)=C1)C1=CC=C(C=C1)N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21BrN4O4/c1-28-17-11-14(12-18(29-2)19(17)22)13-23-25-21(27)20(30-3)15-5-7-16(8-6-15)26-10-4-9-24-26/h4-13,20H,1-3H3,(H,25,27)/b23-13+

> <INCHI_KEY>
YPIBFZQJCQFGFY-YDZHTSKRSA-N

> <FORMULA>
C21H21BrN4O4

> <MOLECULAR_WEIGHT>
473.327

> <EXACT_MASS>
472.074618

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9324455892586687

> <JCHEM_AVERAGE_POLARIZABILITY>
45.208226633976444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-methoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide

> <JCHEM_LOGP>
3.410496768333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.97

> <JCHEM_REFRACTIVITY>
117.28720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-methoxy-2-[4-(pyrazol-1-yl)phenyl]acetohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17874

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OMS-824

$$$$