Mrv1909 02092017032D          

 19 20  0  0  0  0            999 V2000
    1.6904    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4529    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6904   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4049   -0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 16  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08756

> <DATABASE_NAME>
drugbank

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

> <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>
IYOZTVGMEWJPKR-IJLUTSLNSA-N

> <FORMULA>
C14H21N3O

> <MOLECULAR_WEIGHT>
247.336

> <EXACT_MASS>
247.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0431693463104752

> <JCHEM_AVERAGE_POLARIZABILITY>
27.81821389011852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3447734116666668

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44126067631691

> <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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Y-27632

> <SYNONYMS>
(R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide; 4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

$$$$