39985
  -OEChem-10211718233D

 36 37  0     1  0  0  0  0  0999 V2000
   -4.0296   -1.0837   -2.3832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    3.1065    0.6610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -1.1054    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.7166   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    2.0391    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.3617   -1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    0.1204    0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8767   -1.2576    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.5647   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -0.1915    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.3702   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.2971    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.5244   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -2.4512    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    0.8208   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -0.5828    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.1909   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.1359    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.9552   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    1.2818    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    1.6915    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    2.8233   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.7887    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.7186    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.7448    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -0.8233    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.4360   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.9888    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.1688   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -3.2634    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.1774    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428    1.2758   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.8445    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    3.0441   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    2.2996   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.7651   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13918

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

> <INCHI_KEY>
BACHBFVBHLGWSL-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2O4

> <MOLECULAR_WEIGHT>
341.186

> <EXACT_MASS>
340.02691435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78260442580848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.716592692666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686849842802889

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofop methyl

> <JCHEM_VEBER_RULE>
0

$$$$