2352168
  -OEChem-10051721033D

 39 41  0     0  0  0  0  0  0999 V2000
    3.8079    1.1809   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    2.4277   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.5462    1.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    0.2251   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    1.4346    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.4872    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    1.5251    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    1.2631   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -0.3853    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.9564   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.8272    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    1.8705   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.7415    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -0.0281   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.7301    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.5099   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.1994   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -0.0332    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -0.5647   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -1.9237   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -2.4173   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648   -1.2510    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -2.4430    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.5008    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.1140    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.2166    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.4296   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.4407    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    2.2775   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.2903    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.1775    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -3.5724    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.2044   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.8940    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -0.0595   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751   -2.5119   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -3.3453   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105   -1.2711    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -3.3911    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  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 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NCC1=NC=CC=C1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)

> <INCHI_KEY>
HVLSCZSVTCNAQX-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O2

> <MOLECULAR_WEIGHT>
304.3425

> <EXACT_MASS>
304.121177766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013851132193273413

> <JCHEM_AVERAGE_POLARIZABILITY>
32.6375608503078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenoxy-N-[(pyridin-2-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.136121939666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.633740810427048

> <JCHEM_PKA_STRONGEST_BASIC>
4.1420955137276945

> <JCHEM_POLAR_SURFACE_AREA>
51.220000000000006

> <JCHEM_REFRACTIVITY>
88.2074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$