9996409
  -OEChem-07152212043D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.8426   -2.4885    0.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    0.3059   -0.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.3848    2.2398 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.4287    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -1.7514   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.2698   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.3197   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    1.4011    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.2650   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -1.0643   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.3282    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.1975   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    0.3238    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.1930   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.2563   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.2516   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.9565   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    1.4560   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.9602   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    1.4524   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    0.2444   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.0645   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    1.0680   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.2122    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    2.1992    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.3770    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.1427   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.1387   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -2.3128    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.8960   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.4065   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    2.4003   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$