146620586
  -OEChem-06212216463D

 39 42  0     0  0  0  0  0  0999 V2000
    4.8652    2.7388   -0.0988 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -2.1642    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.6504    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -2.8461   -0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.7762   -0.6868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5540    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.0604    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -2.0138   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    0.4540    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    1.4427    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.4239   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -2.7205   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    0.3953    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.8637    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    2.3741   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.5100   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.8811   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.2579    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.9915   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    0.2815    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -0.3147    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9347   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.2206    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -2.4340    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.1935   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7405   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -2.2065   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    2.5606    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -3.7986   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    3.4414   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.1781   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -0.7257    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.5021   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960   -0.8279    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    1.4033   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    1.2063    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925   -0.0176    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.5012   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.7823   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c19-12-7-14-16-13(5-6-21-18(14)23)17(22-15(16)8-12)11-3-1-10(9-20)2-4-11/h1-4,7-8,22H,5-6,9,20H2,(H,21,23)

> <INCHI_KEY>
WJBQAAFBYRWCMC-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3O

> <MOLECULAR_WEIGHT>
309.344

> <EXACT_MASS>
309.12774031

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0625258402584872

> <JCHEM_AVERAGE_POLARIZABILITY>
32.866483639649374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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_LOGP>
2.0219095333333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.916533071244428

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156542699862303

> <JCHEM_PKA_STRONGEST_BASIC>
9.259194592121661

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
88.13269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <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

$$$$