Mrv1572004111614262D          

 26 28  0  0  0  0            999 V2000
   -0.5145   -1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5347    0.2492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3153    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.4407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9143   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  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
  5 24  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 26  1  1  0  0  0
 17 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>
[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O

> <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)/t15-,16+,17-/m0/s1

> <INCHI_KEY>
WPGGHFDDFPHPOB-BBWFWOEESA-N

> <FORMULA>
C19H25NO3

> <MOLECULAR_WEIGHT>
315.413

> <EXACT_MASS>
315.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.97813819645776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.621888115812319

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8330006224352408

> <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>
mitiglinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01252

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mitiglinide

> <SYNONYMS>
Mitiglinide

> <SALTS>
Mitiglinide calcium dihydrate

$$$$