448979
  -OEChem-02092011493D

 35 36  0     1  0  0  0  0  0999 V2000
    3.6887   -3.2488   -0.0626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    1.4190    0.0621 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    2.6986   -1.0051 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    2.6343    1.1682 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -0.5174   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -2.1966   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    2.8957    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    1.4175   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.0447   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    0.7136    0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0743   -0.9317   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.7812   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.1167   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -1.1716    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.5414   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.5964    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    0.4287    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.7391    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.2258   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.5903   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.6026   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    1.6828   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.0012    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.8452    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523    1.1741    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.9310   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -1.0416    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.6844   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.7844    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    0.0197    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111    1.3348    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.3159    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.8398    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.0190    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768    3.5159   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1

> <INCHI_KEY>
GOCUAJYOYBLQRH-MRVPVSSYSA-N

> <FORMULA>
C15H11ClF3NO4

> <MOLECULAR_WEIGHT>
361.7

> <EXACT_MASS>
361.032870167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999400873126584

> <JCHEM_AVERAGE_POLARIZABILITY>
30.63470602514736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.221287544999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.778595789894081

> <JCHEM_PKA_STRONGEST_BASIC>
0.19733152589794145

> <JCHEM_POLAR_SURFACE_AREA>
68.65

> <JCHEM_REFRACTIVITY>
78.27560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$