54684141
  -OEChem-10051723583D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.9881   -1.0954    0.8223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    1.0322    0.4401 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.3641   -1.2182 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -1.2790    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -2.0718   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4341   -0.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    2.5117    0.7166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    0.3033   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    0.0469   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.6787    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    1.1571   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.8069    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.0288   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869   -0.0901   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.3387    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    0.0970    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.7921   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -0.5221   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.4280    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.3742    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    1.9265   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -1.5773    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.6985   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.1769   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -1.2230   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.4898   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824   -0.6675   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -2.1850   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

> <INCHI_KEY>
UTNUDOFZCWSZMS-YFHOEESVSA-N

> <FORMULA>
C12H9F3N2O2

> <MOLECULAR_WEIGHT>
270.2073

> <EXACT_MASS>
270.061612157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9704844866451806

> <JCHEM_AVERAGE_POLARIZABILITY>
23.152880031825852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.138883199333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.077413112411984

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.483074968734172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.214976920842886

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
64.3928

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$