115355
  -OEChem-10051719133D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.6377    1.9596   -0.3568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.1348   -0.6784 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.5853    1.3281 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.7292    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.6753    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.8457   -1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -3.2483    0.8333 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7553   -2.6444    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -2.4002    0.3663 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.0746    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    1.8394    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    2.3785    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.5408   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.3698    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.4981    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -0.3865   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -0.1335   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.1168    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.1114   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.4062   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.8442    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.3840   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.6983    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.6764    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    2.5820   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.6681    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    2.5991   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    3.3027    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.1635   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.6884   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.8762   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -1.5858    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    2.3633   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB00348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

> <INCHI_KEY>
OUBCNLGXQFSTLU-UHFFFAOYSA-N

> <FORMULA>
C14H10F3NO5

> <MOLECULAR_WEIGHT>
329.2281

> <EXACT_MASS>
329.05110705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2650485806912206

> <JCHEM_AVERAGE_POLARIZABILITY>
26.759631130103436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
3.1276615006666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442933149965183

> <JCHEM_PKA_STRONGEST_BASIC>
-7.327850213931537

> <JCHEM_POLAR_SURFACE_AREA>
94.35000000000001

> <JCHEM_REFRACTIVITY>
71.34360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$