Mrv1909 02092016492D          

 24 25  0  0  0  0            999 V2000
    0.7077   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.6135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1416    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.1918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.6438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.5930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    0.2392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7 17  1  0  0  0  0
 17  1  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  2 20  1  0  0  0  0
  9 10  2  0  0  0  0
  4 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  2  0  0  0  0
 21 23  1  0  0  0  0
 12  7  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07870

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Haloxyfop-P

> <SYNONYMS>
(+)-haloxyfop; (R)-haloxyfop; (R)-haloxyfop-acid; R-haloxyfop-acid

$$$$