7191
  -OEChem-08192018493D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0665    0.5652   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.4196    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.9934   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    0.5148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    1.4043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.0995   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.0986    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.2762   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.7322   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -0.7333    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    1.1999   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.7573    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0877   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.1435    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -1.4964   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.0476    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.0481   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.4152   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    0.4136    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -1.0561   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -1.0582    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -1.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.8224    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -1.5378   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.2022    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.2399   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

> <INCHI_KEY>
KVYGGMBOZFWZBQ-UHFFFAOYSA-N

> <FORMULA>
C13H11NO2

> <MOLECULAR_WEIGHT>
213.236

> <EXACT_MASS>
213.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017398935319878873

> <JCHEM_AVERAGE_POLARIZABILITY>
22.390719858057697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4835234703333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.240598242853329

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
60.539000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$