3033975
  -OEChem-10061700243D

 41 43  0     1  0  0  0  0  0999 V2000
    0.9817    0.6282   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824    0.2645    0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -0.2518   -0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.3346   -0.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9457   -0.6227    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.7690    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -2.0617    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    2.1752   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.6275    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -2.6250   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.8442    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.4210   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    3.4922   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    3.9444    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.2961   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -3.9708   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -4.1899    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    4.3767    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -4.7532   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.5945    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -0.1163   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    0.4674    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    0.0444    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.0053   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -0.3487    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.4816    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.0655    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    1.4924   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    2.3128    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.0256   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.4186    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.8285   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    4.6324    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -4.4091   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -4.7993    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    5.4018    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -5.8008   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.9605    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.3664   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.7003    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -0.0688    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC(CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)

> <INCHI_KEY>
DWODOIKZDGJOPQ-UHFFFAOYSA-N

> <FORMULA>
C20H18N2O

> <MOLECULAR_WEIGHT>
302.377

> <EXACT_MASS>
302.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.224301827073326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,2-diphenylethyl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.627264258666667

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.005284933026807

> <JCHEM_PKA_STRONGEST_BASIC>
3.617090172036087

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
91.52659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,2-diphenylethyl)pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$