160134
  -OEChem-10061700323D

 44 44  0     0  0  0  0  0  0999 V2000
   -3.8691   -3.8578   -1.2630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.8369    1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    1.7390   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    2.1509   -1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    0.5401   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.4481    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    2.0773    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.3913   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.6723   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.9871   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.0669   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    3.1448    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.3964    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.2449   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.2600    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.5974    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.0221   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -1.8774    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.3635    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -1.7125    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.1371   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -2.4823   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.3923   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.2030   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.6292   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.8762   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.0972    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.7397   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    2.8639    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    3.2699    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    4.1136    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    2.3156    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.7547   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    3.4226    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -0.0217    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.7843   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.9938    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -1.1449    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.8349    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.4843    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -3.3334    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -2.0450    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.9725    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.7311   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

> <INCHI_KEY>
CXQGFLBVUNUQIA-UHFFFAOYSA-N

> <FORMULA>
C16H22ClNO4

> <MOLECULAR_WEIGHT>
327.81

> <EXACT_MASS>
327.1237359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56917087508797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.6890934866666654

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4402050013709253

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
84.54150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofibride

> <JCHEM_VEBER_RULE>
0

$$$$