Mrv1909 01172002282D          

 28 29  0  0  0  0            999 V2000
    0.2887   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.4198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7177   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    0.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8 10  1  6  0  0  0
 12 17  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
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 16 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09001

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)CC1CCCCC1.CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3/t;9-/m.0/s1

> <INCHI_KEY>
MJCBWPMBFCUHBP-NPULLEENSA-N

> <FORMULA>
C22H33N3O3

> <MOLECULAR_WEIGHT>
387.524

> <EXACT_MASS>
387.252191935

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42226011930871177

> <JCHEM_AVERAGE_POLARIZABILITY>
22.605643769590962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; [(2S)-1-cyclohexylpropan-2-yl](methyl)amine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4063301279999993

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802575810476359

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.136713113493376

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
59.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Barbexaclone

> <SYNONYMS>
Barbexaclon; Barbexaclona; Barbexaclone; Barbexaclonum

> <INTERNATIONAL_BRANDS>
Maliasin

$$$$