Y27
  Mrv0541 02241214182D          

 21 22  0  0  0  0            999 V2000
    0.9857    1.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9857   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4432   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4432   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    3.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08756

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(N)[C@@]1([H])CC[C@@]([H])(CC1)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=IYOZTVGMEWJPKR-IJLUTSLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.826157573969404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3447734116666668

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
247.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.441260676316904

> <JCHEM_PKA_STRONGEST_BASIC>
10.454549056971798

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
72.44290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE

$$$$