91758792
  -OEChem-05201910483D

 51 55  0     1  0  0  0  0  0999 V2000
   -6.9216   -0.1678   -0.9762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -2.3211   -1.0038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693   -1.3589    0.7236 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -1.3124   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    2.0045   -0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   -2.4043    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    4.0981    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    4.8558    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856   -3.0577    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    0.2889   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.8099   -0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.8702    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.6999   -0.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5656   -0.3210   -1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.9382   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.7907    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.9265   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -1.0763    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.8121    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.1660   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    1.6044   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -1.0802    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -0.9501    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5633   -1.2272   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    2.5463    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    2.1157    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.4364   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.8678    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.3944   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.1707    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -0.2299   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    3.9591    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    1.0644   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -2.1791    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765   -0.2497   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.7053   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -0.6950   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.7571   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -1.9666   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -0.3349   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.7269    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.1904    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -0.9637    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    2.8026    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -1.6245    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    2.4016   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134    1.7991   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -0.9725   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150    0.1038   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080    0.5917    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    5.0320    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 30  1  0  0  0  0
  6 34  1  0  0  0  0
  7 32  1  0  0  0  0
  7 51  1  0  0  0  0
  8 32  2  0  0  0  0
  9 34  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 31  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  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 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 33  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 33 47  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)OC2=CC(=CC=C12)N1C=C(C(O)=O)C(=O)N([C@@H]2CCC3=C(C=CC=C23)C(F)(F)F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1

> <INCHI_KEY>
JDARDSVOVYVQST-MRXNPFEDSA-N

> <FORMULA>
C23H16F3N3O6

> <MOLECULAR_WEIGHT>
487.391

> <EXACT_MASS>
487.099119736

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.111559556829015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2062553800000004

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.848143575328691

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2171716182742993

> <JCHEM_POLAR_SURFACE_AREA>
107.46000000000001

> <JCHEM_REFRACTIVITY>
113.1038

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$