4493
  -OEChem-10051719203D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.8879    2.7220   -0.4414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.4838   -1.2994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.8058    0.8554 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    1.7805    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5053   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.2094    0.4084 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4517   -0.0558    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -0.4057   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -0.8352   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.0556    0.2120 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0433    0.5170    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.7404    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    1.4809   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.6214    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -1.3786   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.5607    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.5459   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.8244    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    0.3901   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.8730    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.9803    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    1.5963   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.3465   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    1.2498   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.4265   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    2.5172   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    0.3430    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.6407    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -0.0438    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5280   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -2.7063    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.9790    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  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 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
DB00665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

> <INCHI_KEY>
XWXYUMMDTVBTOU-UHFFFAOYSA-N

> <FORMULA>
C12H10F3N3O4

> <MOLECULAR_WEIGHT>
317.2207

> <EXACT_MASS>
317.062340438

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.799581489406256e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.923578127475032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.250776846

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.008640960398825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.466075317381474

> <JCHEM_POLAR_SURFACE_AREA>
92.55000000000001

> <JCHEM_REFRACTIVITY>
67.22180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$