93103
  -OEChem-10261720113D

 25 25  0     0  0  0  0  0  0999 V2000
    1.6371    1.3364   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.7827    0.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -0.1197   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.5749    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.8913    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.2098   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.6000    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -1.4473   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.7526   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.7636   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    1.6562    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.7972   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    1.9283    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.7702    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.3614   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -2.2618   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.6699    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0123   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -2.7964   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.5787   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    1.3744   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.8621    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.9802   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.5858    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    0.8852   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01777

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
FPINATACRXASTP-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.22

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.743877927114823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-methylbenzamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.9177915200000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.08890792027827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.74803010977651

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
49.822900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide, N-ethyl-3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$