448978
  -OEChem-10051720223D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.0016    2.1432    1.3084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -2.9058    0.2079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.6768    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    1.5628   -0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -2.2993   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -0.2216   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.6782    0.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1951    0.8954    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.3439   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.4869    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    1.5281   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.7111    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    1.7525   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.8122    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    0.5227   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -1.0119   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    0.6725    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.6594   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.3923    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -1.7242   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.5908   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -1.3753    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.0045    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.8479   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.4001    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    2.2454   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.1584    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098   -1.8390    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -0.5145    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.7741   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.2897    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -2.6514   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -2.5067   -0.9988 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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1

> <INCHI_KEY>
OOLBCHYXZDXLDS-SECBINFHSA-N

> <FORMULA>
C15H12Cl2O4

> <MOLECULAR_WEIGHT>
327.159

> <EXACT_MASS>
326.011264286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999173994919491

> <JCHEM_AVERAGE_POLARIZABILITY>
30.566604407436618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.570698636666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.917018949207943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869332094528957

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
78.95010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$