154048
  -OEChem-02092011503D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.5959    2.8691    0.5304 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.6603   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -3.5681   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    2.2738   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.0381   -0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -2.1359   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -1.3385   -0.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1631   -1.5844    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    0.2432   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -2.4343   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.8539   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.0945   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.9129    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.5009    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.6967   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.6054   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.6573    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    0.5607    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.0518    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.9695   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -1.4578   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.5580    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.7871    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.8803   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.7603    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -3.0413    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.9636    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.3921    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -1.5508   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    2.4693   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.6841    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.7154    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    2.5938    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.1912    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    1.6685   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.6445   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    0.0749    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H]1N(C(=O)OC(C)C)C2=C(NC1=O)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
KELNNWMENBUHNS-NSHDSACASA-N

> <FORMULA>
C14H17FN2O3

> <MOLECULAR_WEIGHT>
280.2948

> <EXACT_MASS>
280.122320625

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.245004444764389e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.689155193303215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.640724331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280248084938751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.340751806773852

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
72.36610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$