LT3
  Mrv0541 02241213532D          

 19 21  0  0  0  0            999 V2000
    0.0954    0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1256    2.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0646    1.6276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5389   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.5694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -1.4712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.1753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  1  0  0  0
  9  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9 19  1  6  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08128

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N

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

> <INCHI_KEY>
HHIJEPNAHYLKPE-DLLGPJQISA-N

> <FORMULA>
C12H12F3N

> <MOLECULAR_WEIGHT>
227.2256

> <EXACT_MASS>
227.092184004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988505060095452

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87044200356027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-11-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.6313992649999998

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938993788835093

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.380900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

$$$$