Mrv1652310211601292D          

 28 31  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
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 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12658

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=C(C)C2=CC=CC=C2O1)C(=O)\C=C\C1=CC2=C(NC(=O)CC2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+

> <INCHI_KEY>
QXTWSUQCXCWEHF-JXMROGBWSA-N

> <FORMULA>
C22H21N3O3

> <MOLECULAR_WEIGHT>
375.428

> <EXACT_MASS>
375.158291548

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.478289604616776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.013672947666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.033964242288029

> <JCHEM_PKA_STRONGEST_BASIC>
3.5652434278723724

> <JCHEM_POLAR_SURFACE_AREA>
75.44

> <JCHEM_REFRACTIVITY>
109.33239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12658

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AFN-1252

$$$$