Mrv1909 07062219542D          

 28 30  0  0  0  0            999 V2000
   -2.4983    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993    2.4596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    2.0751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    1.2501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -2.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -2.4594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
 13 11  1  0  0  0  0
 12 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 10  8  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  2  0  0  0  0
 24 18  2  0  0  0  0
 18 26  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14790

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=C(CC2=CC(=NC(=C2)C(F)(F)F)C2=CC(Cl)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)

> <INCHI_KEY>
LTSUMTMGJHPGFX-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF3NO2

> <MOLECULAR_WEIGHT>
405.8

> <EXACT_MASS>
405.0743409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9061707878042717

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12758545074307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

> <JCHEM_LOGP>
6.385934876666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206372838675376

> <JCHEM_PKA_STRONGEST_BASIC>
0.9851901224028154

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
100.11660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14790

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zatolmilast

> <SYNONYMS>
Zatolmilast

$$$$