45266826
  -OEChem-10051722593D

 28 28  0     1  0  0  0  0  0999 V2000
    1.6085    1.7661   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.2940    0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.5434   -0.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2145    0.5937   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.3138   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.5869   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.9193   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.2792    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -0.2213    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.1869   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    1.0118    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -0.7051    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.5079    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.5234   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.7347   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.4086   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.3467   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8289    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -1.6830   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    2.2439    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.1489   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    1.7710    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -1.7730    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -0.5242    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.1306    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.9680    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    0.4091    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -1.1858   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 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
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3

> <INCHI_KEY>
YELGFTGWJGBAQU-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.917432040401182

> <JCHEM_AVERAGE_POLARIZABILITY>
20.659749249658738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylamino)-1-(4-methylphenyl)propan-1-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.1215295173333337

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.831043007478964

> <JCHEM_PKA_STRONGEST_BASIC>
8.045762340951933

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
54.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$