59317190
  -OEChem-10051722463D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.3351    2.3443   -1.3635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    1.0752   -1.3716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.2771    0.3741 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.4385   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.5331   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.0960   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.5598   -0.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.7630   -0.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -0.5408    1.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.1203   -0.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0941    0.3446   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.4805    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    0.2034   -2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.9365   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -2.5033   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.7073    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.2125    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543    1.2973   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    0.3234   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.6847    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.7614    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726    1.8462    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    0.3767   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.5780    1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -1.6313    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -0.6007    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    1.4962   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.5676    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -0.1633   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.2795   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -2.2345   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -3.5181   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.4734   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -0.4188    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    1.5332   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.0679   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.4818    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -0.2223   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    0.5532    3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    2.4824    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    2.0054    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.3965    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N(C(=O)[C@@]1(CO)C1=CC=CC=C1)C1=CC=C(C#N)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3/t18-/m1/s1

> <INCHI_KEY>
VAJGULUVTFDTAS-GOSISDBHSA-N

> <FORMULA>
C19H14F3N3O3

> <MOLECULAR_WEIGHT>
389.334

> <EXACT_MASS>
389.098725812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.331992401551545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4S)-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.7113201066666663

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443662784268657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0421418981608888

> <JCHEM_POLAR_SURFACE_AREA>
84.64000000000001

> <JCHEM_REFRACTIVITY>
92.92730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4S)-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$