670006
  -OEChem-10051720523D

 34 35  0     1  0  0  0  0  0999 V2000
    0.0678   -0.5041   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -0.3092    0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    0.9272   -0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -1.0100    0.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6003   -2.4590    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.0200    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.5851   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -3.4598    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    1.0659    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -0.2335   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.9749    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.6757   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.1078    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.7798   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.3354    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2805   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    0.7429    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    0.6905   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0080    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.5645   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -2.7558    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -4.4774    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -3.4119    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -3.2815   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.2273    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.0591   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.4153    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    2.8353    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    0.5281   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    2.4885   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.2056    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    0.1247   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    0.9383    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.8442   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$