Mrv1909 01132020542D          

 26 28  0  0  0  0            999 V2000
    1.8400   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    1.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -1.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 16 21  1  0  0  0  0
 18 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12686

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC(=O)NC1=NNC2=C1CN(C(=O)C1CCN(C)CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)

> <INCHI_KEY>
HUXYBQXJVXOMKX-UHFFFAOYSA-N

> <FORMULA>
C19H31N5O2

> <MOLECULAR_WEIGHT>
361.4817

> <EXACT_MASS>
361.247775261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838992457923256

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29807509940856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.5650183613333328

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.07395188839015

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.149836614603489

> <JCHEM_PKA_STRONGEST_BASIC>
8.788007094676543

> <JCHEM_POLAR_SURFACE_AREA>
81.33

> <JCHEM_REFRACTIVITY>
104.7277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12686

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PHA-793887

$$$$