22379
  -OEChem-01012018503D

 36 36  0     0  0  0  0  0  0999 V2000
   -2.2046   -2.7236    0.3159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.0110   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -0.0033   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0017    0.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.0140   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.0197    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.0190    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.0017    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    0.0167   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    0.0065   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.0066    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.2241    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -1.1917    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.2430   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.5249    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -1.1725   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    0.0449   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.9074   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.8576   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.9261    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    0.8462    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -0.8616    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    0.9034    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.8276   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.9007    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.8861    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    0.0214    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -0.8737   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.9009   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.0198    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    2.1823   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    2.5701    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    2.6547   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    3.3776    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -2.0972   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    0.0596   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNCC(=O)NC1=C(C)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)

> <INCHI_KEY>
VWYQKFLLGRBICZ-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN2O

> <MOLECULAR_WEIGHT>
254.76

> <EXACT_MASS>
254.1185909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.979958174938892

> <JCHEM_AVERAGE_POLARIZABILITY>
28.145365828853876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.160771814666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.295960507270328

> <JCHEM_PKA_STRONGEST_BASIC>
8.68938260787015

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
72.77489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

$$$$