4284
  -OEChem-05091818533D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.2174   -1.3380    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.2596    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.2656    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.1619   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -0.5616    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.5234    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -0.7564   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    2.5287   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.3767    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.4111    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.3889   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.4543   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -1.3543   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.3734    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    0.0207    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    1.2705    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.7453   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    1.2521   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.5443   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.7659   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.7510   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    2.9992   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.4884    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    3.1841   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.0451    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -2.0942   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.4360   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -2.0279   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    1.5291    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.0010    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    2.3370    0.4253 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
MMOXZBCLCQITDF-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.2695

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158122064472828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-3-methylbenzamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4982755403333337

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9493096052751789

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
59.46820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DETA

> <JCHEM_VEBER_RULE>
1

$$$$