9797857
  -OEChem-10051720543D

 45 47  0     0  0  0  0  0  0999 V2000
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    6.6069    1.6532    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.8610    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.4188   -0.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.7805   -1.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159    2.1462   -0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.3758   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.3999   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.7245   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    0.4783   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -1.5985    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.4512    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.2160   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -0.6809    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    1.0488    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -0.7861   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.1527    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    0.8568    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.9370   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -0.0530   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839    0.8858    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.1528   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.7830   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    1.5349   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    1.3988    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.5550   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.1084   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.4129   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -2.2247   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3796   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.0804    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.9764   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -2.5952    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.0540    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.9532    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    1.8367    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5763    0.2402    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.7381   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.1433   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    1.5335    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -0.3729   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1244    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.5629    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543    0.4023    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
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  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
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 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SZUVGMCKKLJAFX-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$