NTD
  Mrv0541 02241214002D          

 23 24  0  0  0  0            999 V2000
   -1.2013   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.1815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.6104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.5791    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -1.9916    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_ID>
DB08307

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F)=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/h4-6,21H,1-3H2

> <INCHI_KEY>
PMHVFNYNPNKNRO-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>
-0.9989844561249493

> <JCHEM_AVERAGE_POLARIZABILITY>
27.014353895835562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.9396432919999995

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007139960392856

> <JCHEM_PKA_STRONGEST_BASIC>
-7.607076981324859

> <JCHEM_POLAR_SURFACE_AREA>
97.51

> <JCHEM_REFRACTIVITY>
73.27349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

$$$$