Mrv0541 09131211572D          

 29 32  0  0  0  0            999 V2000
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12082

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

> <INCHI_KEY>
ZVNYJIZDIRKMBF-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4

> <MOLECULAR_WEIGHT>
395.4516

> <EXACT_MASS>
395.184506303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.745644544781306e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.716497689013565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2375085343333336

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.281563774822803

> <JCHEM_PKA_STRONGEST_BASIC>
2.9418919158591974

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
112.53269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12082

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vesnarinone

> <SYNONYMS>
Vesnarinone

$$$$