Mrv1909 07152216042D          

 21 23  0  0  0  0            999 V2000
    1.3743    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.2215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.5015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  2  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
  1  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8  9  2  0  0  0  0
  4 18  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16825

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)

> <INCHI_KEY>
LIYLTQQDABRNRX-UHFFFAOYSA-N

> <FORMULA>
C16H11Cl2FO2

> <MOLECULAR_WEIGHT>
325.16

> <EXACT_MASS>
324.0120132

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992204204946581

> <JCHEM_AVERAGE_POLARIZABILITY>
31.084966265329264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.244285434

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.892199112381052

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.60109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16825

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Itanapraced

> <SYNONYMS>
Itanapraced

$$$$