100472
  -OEChem-10061700203D

 38 40  0     0  0  0  0  0  0999 V2000
    2.1818    0.6651    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.7753   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -0.1893   -1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    1.4041   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.3153   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.9864   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.6603   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    1.6034    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -0.2501   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.1160   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.0590    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.0651    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.4842   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -1.5294    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -0.0610   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -2.0747    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.0413   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -1.3404   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.6247    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -1.4295    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -1.6150    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -0.9787   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    2.2986   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.9125    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.4965   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    2.1794    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.4618   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.2233    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    1.4829   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.1154    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.1781   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3035    0.5106   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -3.0709    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759   -1.7650   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -0.5308    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -1.9122    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -2.2381    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -1.0912   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)

> <INCHI_KEY>
PWHROYKAGRUWDQ-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O

> <MOLECULAR_WEIGHT>
288.35

> <EXACT_MASS>
288.126263143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.18642188097592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-4-yl}-N-(pyridin-2-yl)acetamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.069306468

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.020838006916886

> <JCHEM_PKA_STRONGEST_BASIC>
4.037371041349311

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
88.93570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenpiramide

> <JCHEM_VEBER_RULE>
0

$$$$