328
  Mrv0541 02241213082D          

 25 27  0  0  0  0            999 V2000
    2.6022    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -2.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  3  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07002

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=NC(NC2CCN(CC2)C(=O)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)

> <INCHI_KEY>
SZUVGMCKKLJAFX-UHFFFAOYSA-N

> <FORMULA>
C19H20N4O2

> <MOLECULAR_WEIGHT>
336.3877

> <EXACT_MASS>
336.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9894963206159231

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664654264364295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl}benzonitrile

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.6291088720000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.974072324384871

> <JCHEM_POLAR_SURFACE_AREA>
78.25

> <JCHEM_REFRACTIVITY>
96.986

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

$$$$