64950
  -OEChem-10051721303D

 18 18  0     0  0  0  0  0  0999 V2000
    1.7932   -1.4754    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.7247   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.3694    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.1540    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -0.3638    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.2112   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.1058    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.9797   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.6671   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.3170   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.2204   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    1.9803    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.5894   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.7883   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.6578    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.3831   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -0.0683    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.5503   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)

> <INCHI_KEY>
ZYVXHFWBYUDDBM-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041904222807062885

> <JCHEM_AVERAGE_POLARIZABILITY>
13.865233788543083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylpyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.17011025099999968

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749769804133647

> <JCHEM_PKA_STRONGEST_BASIC>
3.6226282895542377

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
37.8762

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$