448725
  -OEChem-10051721103D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0202    4.0365    0.9101 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.1730    1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -3.2618   -1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -1.1038   -1.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    1.0506   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    2.5197   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.7728   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.6051    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -2.8767    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.7624    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -0.5082    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.5408    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.2046   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -2.1175   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.3818   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -4.0082    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.2343    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.8495    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    1.1455   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    2.7920    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    2.4420   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.3991   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    3.2141   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    2.8429   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    1.5947   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    1.9667   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -2.5243    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -3.9881   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.5551   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -4.0222   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -3.6300    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -4.5874    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -4.7185    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3160   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    2.1572    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.8755   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1760   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  3  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(OC#CC2CC2)C2=CC(F)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

> <INCHI_KEY>
YVJFHKQYMKKIHK-UHFFFAOYSA-N

> <FORMULA>
C17H16FNO2

> <MOLECULAR_WEIGHT>
285.3128

> <EXACT_MASS>
285.116506966

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3123504813406362e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.6756666661179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.7999000000000014

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88111066774219

> <JCHEM_PKA_STRONGEST_BASIC>
-1.595531951861764

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
79.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$