37497
  -OEChem-01162021033D

 48 48  0     1  0  0  0  0  0999 V2000
    0.0749    0.4590   -2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.4818    0.3443 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6435    0.2567    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    0.7349   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177   -0.3089    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    1.9244    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.6252   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.4594   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.0676   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    3.2151   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.9095    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.0220    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    0.1371    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -1.3398    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.0275    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -1.6146    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    0.7529    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.4823    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    2.4531    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -0.5683    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    0.9491   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.1944    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    0.4743    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.7435    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    2.1472    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.4946   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.7957   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    0.8266   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.9119   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    3.4746   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    4.0408    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    3.1430   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -3.0207    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.9898    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -3.7679   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.0263    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -0.7415    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.0055    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    0.3060   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -2.6381    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    1.5561    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.6090   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -3.4214    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -2.3361    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.6008    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    3.1269    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.7543   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -0.7821    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(CC)C(CC)C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)

> <INCHI_KEY>
VTUSIVBDOCDNHS-UHFFFAOYSA-N

> <FORMULA>
C17H28N2O

> <MOLECULAR_WEIGHT>
276.417

> <EXACT_MASS>
276.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746867497093841

> <JCHEM_AVERAGE_POLARIZABILITY>
33.466380680719595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.456722392000001

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624082911894769

> <JCHEM_PKA_STRONGEST_BASIC>
8.585521332897846

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
87.47149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
1

$$$$