2608606
  -OEChem-02201919003D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.2964    0.4591   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.5843   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -0.9392   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.4892    0.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.8833   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    1.0657    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -1.4130   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.5243    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    1.0919    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    0.6477   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.0878    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.2603    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.0497   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613   -1.6559   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    0.6540   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.3094    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    2.5062   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.6988   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.3053    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.2732   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    2.1614    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.7687    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.1177   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -2.5082   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351    0.8529    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.9388   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    2.1886    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.7556    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -1.2613   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.8767    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -2.7054   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.3860   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -2.3542   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -3.3041    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -2.0998    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.1235   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    2.7170   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    2.8255    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -1.0068   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)

> <INCHI_KEY>
NJKRFQIWDJSYOK-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O

> <MOLECULAR_WEIGHT>
247.342

> <EXACT_MASS>
247.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.15459317171693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.593369092

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775336761536783

> <JCHEM_PKA_STRONGEST_BASIC>
8.91306455921428

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
75.18780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$