68671
  -OEChem-10061700223D

 46 47  0     0  0  0  0  0  0999 V2000
    0.7524   -4.5521   -0.5143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.2478    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.9835   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.6969   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.1944    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.7060    2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.3316   -1.7703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    0.3764    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.4719    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.6851   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    1.0088   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.6768   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    3.7269   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.2511    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    3.1142    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -0.9519    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.5717    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.9730    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -3.5928    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -3.2935   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.5562    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.6281    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.1335    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.4937   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -0.9940    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -1.0559   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    2.0478    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    2.1691    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    1.0416    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -1.2525    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -0.2151   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -1.3968   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    3.1710   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    1.9591   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    4.2537   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    4.4580   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    2.6021    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    3.9087    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.0655    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -2.8237    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.7295   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -4.6178    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.0700    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.0481   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.5976    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -1.7118   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3

> <INCHI_KEY>
AYJVGKWCGIYEAK-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO5

> <MOLECULAR_WEIGHT>
377.82

> <EXACT_MASS>
377.1030004

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04278978771858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(pyridine-3-carbonyloxy)propyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.692511868

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2430305278872993

> <JCHEM_POLAR_SURFACE_AREA>
74.72000000000001

> <JCHEM_REFRACTIVITY>
96.20969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronifibrate

> <JCHEM_VEBER_RULE>
0

$$$$