1CM
  Mrv0541 02241213032D          

 19 20  0  0  0  0            999 V2000
    0.3902   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3242    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06890

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1

> <INCHI_KEY>
MODBYAQUXXEFRM-CQSZACIVSA-N

> <FORMULA>
C15H16N2O

> <MOLECULAR_WEIGHT>
240.3003

> <EXACT_MASS>
240.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04281759620286108

> <JCHEM_AVERAGE_POLARIZABILITY>
25.624522174645122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.815178519333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24681679071777

> <JCHEM_PKA_STRONGEST_BASIC>
5.650633526778644

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
72.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

$$$$