155928822
  -OEChem-06212216513D

 41 44  0     0  0  0  0  0  0999 V2000
    5.6765    2.3850   -0.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -2.4670    0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653   -1.8296    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.7596    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -2.9375   -0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.0711   -0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.4609    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.0253    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.8869   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.6330    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    1.4216    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.5852   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -2.6770   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    0.7143    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -2.0531    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    2.2477    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    0.2422   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    1.6310   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.1119    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.3951   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.8710    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.1902    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    1.4734   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    0.9546    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6050   -1.2296   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.3200    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.9630   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    2.7079    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -2.1656   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -3.6560   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.9191   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    3.3287    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -0.1886   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.4204    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.8678   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -0.2847    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    2.0059   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    1.9750   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    0.7218    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    0.4226   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -1.7101   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC2=C3C(NC(=C3CCNC2=O)C2=CC=C(CNC=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN3O2/c20-13-7-15-17-14(5-6-22-19(15)25)18(23-16(17)8-13)12-3-1-11(2-4-12)9-21-10-24/h1-4,7-8,10,23H,5-6,9H2,(H,21,24)(H,22,25)

> <INCHI_KEY>
YMVVBPRJZOPIAK-UHFFFAOYSA-N

> <FORMULA>
C19H16FN3O2

> <MOLECULAR_WEIGHT>
337.354

> <EXACT_MASS>
337.12265493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.003430059241211e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21407338387815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-{6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-2-yl}phenyl)methyl]formamide

> <JCHEM_LOGP>
1.7920574283333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856745199281114

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.155121189557386

> <JCHEM_PKA_STRONGEST_BASIC>
-0.927492751612902

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
93.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(aminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$