BI5
  Mrv0541 02241213262D          

 23 25  0  0  0  0            999 V2000
   -0.2916    3.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    1.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07459

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE

$$$$