7029
  -OEChem-10051719263D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.0853   -2.4574    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.4184   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.5293    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7022   -0.2828   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.1765    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -1.2338    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.5417    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.6741   -2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.9015    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.4254    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.7672    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.9046   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.5224    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.1493   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    1.0642   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.0638    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -0.9951   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.8402   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.5873    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    1.9671   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.1032    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -2.2067    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -2.2158    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.5016   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.0885   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.1574   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.4385    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.2439    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    2.6519    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1442    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8442   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.4654    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.5052   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.6520   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  3  7  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  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

> <INCHI_KEY>
XXEPPPIWZFICOJ-UHFFFAOYSA-N

> <FORMULA>
C13H19NO

> <MOLECULAR_WEIGHT>
205.2961

> <EXACT_MASS>
205.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7343872288481677

> <JCHEM_AVERAGE_POLARIZABILITY>
24.12441045866033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-1-phenylpropan-1-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7047719746666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.672515774569483

> <JCHEM_PKA_STRONGEST_BASIC>
7.441676162951776

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
63.880900000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$