23611
  -OEChem-01082018213D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.0084    1.3215    1.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -1.2909    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    2.4642   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.4761   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.0078   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.0326   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -0.0021   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    1.3020    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -1.2983    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.0015   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    0.0406    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0397   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.0462    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.0342   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.0088    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.9305   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.8266   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    0.9115   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.8623   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.0319   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.0686    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.0763   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.0792    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.0639   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    3.3711    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    2.4679   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.5023   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.3725    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.0128    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
JFZHPFOXAAIUMB-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O2

> <MOLECULAR_WEIGHT>
206.245

> <EXACT_MASS>
206.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3034133303461446e-16

> <JCHEM_AVERAGE_POLARIZABILITY>
21.242392635919707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-2-phenylpropanediamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.7323707223333329

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.34111333462915

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.733416632509538

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6315880295049805

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
56.403700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethylmalonamide

> <JCHEM_VEBER_RULE>
0

$$$$