1252
  Mrv0541 02231215212D          

 23 25  0  0  1  0            999 V2000
    5.5787    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01252

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)

> <INCHI_KEY>
InChIKey=WPGGHFDDFPHPOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26519611426754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
315.4067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6218932386658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15324125556662593

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
88.30710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-4-(octahydroisoindol-2-yl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01252

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mitiglinide

$$$$