HBC
  Mrv0541 02241213422D          

 25 28  0  0  0  0            999 V2000
    0.1496   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.4955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8596    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    1.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0140    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3536    0.1252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5358   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  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
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 25  1  6  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07883

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C1)[C@](N)(C(=O)C1=CC=CC=C1)[C@]2([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1

> <INCHI_KEY>
XJQDTOANLAPEIM-JRBPQWBISA-N

> <FORMULA>
C20H21NO

> <MOLECULAR_WEIGHT>
291.3868

> <EXACT_MASS>
291.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8967031616015382

> <JCHEM_AVERAGE_POLARIZABILITY>
32.18837080332792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.8766553266666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.938561671707818

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
88.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE

$$$$