Mrv1652310201623422D          

 16 18  0  0  1  0            999 V2000
    3.6111    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.8759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    0.7489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3054    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7328   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12244

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12244

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-601927

$$$$