65709
  -OEChem-10061700313D

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M  END
> <DATABASE_ID>
DB13835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCN1C(=O)C(CC2=CC=C(OC)C=C2)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

> <INCHI_KEY>
MSPRUJDUTKRMLM-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O2

> <MOLECULAR_WEIGHT>
365.477

> <EXACT_MASS>
365.210327121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.44257363384286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinoxalin-2-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.501950324000001

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.681566490904373

> <JCHEM_POLAR_SURFACE_AREA>
45.14

> <JCHEM_REFRACTIVITY>
110.77189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caroverine

> <JCHEM_VEBER_RULE>
0

$$$$