71671
  -OEChem-10051722063D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.2255    1.8304   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.0030    0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    1.1873    0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.4369    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4756    0.0899    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.4271    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -0.1390   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.8773    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.3784   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -2.1167    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.1520   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.2878   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -2.3672   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.5808   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.8345    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.2483   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -1.6636    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -1.3704    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.3017    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    2.6286   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.0348    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    3.3819    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.9080    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    0.6174   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.6909    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.7013    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -1.5718   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -2.8865    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -3.3316   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.4526   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -1.1147    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.0199   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.5413    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -2.0168    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)

> <INCHI_KEY>
BEWNZPMDJIGBED-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O

> <MOLECULAR_WEIGHT>
240.306

> <EXACT_MASS>
240.126263143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.675371787229757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(1-phenylethyl)benzohydrazide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8921346249999997

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.466032842957432

> <JCHEM_PKA_STRONGEST_BASIC>
3.315935537503056

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
82.97940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benmoxine

> <JCHEM_VEBER_RULE>
0

$$$$