11498153
  -OEChem-10051722433D

 28 30  0     1  0  0  0  0  0999 V2000
    3.8929   -0.7936   -0.4207 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.1877   -1.0630 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.7739    1.0525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.5707   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    1.2181    0.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0483    0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7315    0.1094    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.4120    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.9308    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    1.6646   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -0.6993   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    0.8202    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.8924   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1481    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.4903   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.2461   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.0466    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -2.0097    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.3856    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.1484    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    2.1138   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.4441   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.4978   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.6469   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.4034   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    1.8583    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.9242   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -2.2376   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC2=C(C=C1)[C@H]1C[C@@H]2CNC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/t7-,8+/m0/s1

> <INCHI_KEY>
RNOBTWYQAWEZHH-JGVFFNPUSA-N

> <FORMULA>
C12H12F3N

> <MOLECULAR_WEIGHT>
227.23

> <EXACT_MASS>
227.092183879

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.844175292687524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8R)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2(7),3,5-triene

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.5596439236666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.856968119017278

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.884299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
1

$$$$