134202705
  -OEChem-09152317043D

 29 32  0     0  0  0  0  0  0999 V2000
    5.5460   -1.0673    1.3815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    1.4556    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    0.8502    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -0.8110   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    0.6068   -0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -0.6370   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.4588   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.5702    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.8558    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -1.6928   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -0.2008   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.4575   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.2829   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    1.3679    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.0746   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    0.4696    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6646    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    1.0796   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.3619    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.3042   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    2.4118    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -2.6637   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -2.2554   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -2.3139   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    2.3853    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475    0.7754    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -1.4537    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.6768   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.0758   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC=N1)C1=NC2=C(C=C1)C1=C(N2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H9FN4/c16-14-7-9(3-6-18-14)12-2-1-10-11-8-17-5-4-13(11)20-15(10)19-12/h1-8H,(H,19,20)

> <INCHI_KEY>
JUPWIBZGGFVBCU-UHFFFAOYSA-N

> <FORMULA>
C15H9FN4

> <MOLECULAR_WEIGHT>
264.263

> <EXACT_MASS>
264.081124469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7040923563836679

> <JCHEM_AVERAGE_POLARIZABILITY>
26.593914172921945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(2-fluoropyridin-4-yl)-4,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_LOGP>
2.3750387566666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.753521077359279

> <JCHEM_PKA_STRONGEST_BASIC>
7.6137282456700985

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
72.94939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-(2-fluoropyridin-4-yl)-4,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$