16678941
  -OEChem-10051722073D

 51 55  0     0  0  0  0  0  0999 V2000
   -4.6252    3.9754    1.1057 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    3.7338   -0.6173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -3.3345    0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    2.5679   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    2.0736    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951    3.8598   -0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    3.6847    1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -1.7795   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.0556   -0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.1800   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -3.3186   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -2.3298   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -1.0704   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.5001   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.2443   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.3582    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    1.2371   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.3347    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    0.9551    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.8469    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    3.0745    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7264    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.1545    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -2.7998    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -2.0021    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.2879   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -2.0835    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.0018    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.7414   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    1.8371   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    0.0941   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.3833   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    3.1813    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.3010   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -4.3188   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -1.6607   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.6840   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4865   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -2.3822    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -1.1139   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.5525    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -3.3734    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -3.4828    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -2.8066    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -1.1145    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -2.4072    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.3521    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -1.7436   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -0.2598   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.9999   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.7645   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)

> <INCHI_KEY>
UFSKUSARDNFIRC-UHFFFAOYSA-N

> <FORMULA>
C24H18F2N2O5

> <MOLECULAR_WEIGHT>
452.414

> <EXACT_MASS>
452.118378014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12009222528907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-3-methylpyridin-2-yl}benzoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.76811105775843

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.99209197299322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169704724077282

> <JCHEM_PKA_STRONGEST_BASIC>
3.5037465539077

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
111.9712

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropaneamido]-3-methylpyridin-2-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$