608
  Mrv0541 02241213152D          

 30 33  0  0  0  0            999 V2000
    3.1429    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -4.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -5.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 21  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22  3  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07183

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)C1=C(NCC2=CC=NC=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
CPVRYQAOUPSUDO-UHFFFAOYSA-N

> <FORMULA>
C24H20N4O2

> <MOLECULAR_WEIGHT>
396.4412

> <EXACT_MASS>
396.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030924605370331166

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92462825253336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-phenoxyphenyl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.571781725333334

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.588942446501772

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.16505485822054

> <JCHEM_PKA_STRONGEST_BASIC>
5.405378925337129

> <JCHEM_POLAR_SURFACE_AREA>
76.14

> <JCHEM_REFRACTIVITY>
118.6384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide

$$$$