12107
  -OEChem-10261720013D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8576   -1.2960   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.7547   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.3737   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    0.7562   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -0.0696   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    1.3451    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.9788   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -0.1008    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.9640    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.3600    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.3886    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.3815   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    1.4183    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.7593   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.4028    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -1.7882   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -0.7280    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    0.5306    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -0.7609   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.7203    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -2.4129    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.6854    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)

> <INCHI_KEY>
ZTHRQJQJODGZHV-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.193

> <EXACT_MASS>
149.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.51977663268284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylpropanamide

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.9114920303333331

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.217646838495767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.024800382629666

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.54790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionanilide

> <JCHEM_VEBER_RULE>
1

$$$$