Mrv1572004221605332D          

 28 29  0  0  1  0            999 V2000
    1.4025    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278    0.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    0.9436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -0.4853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16  1  1  6  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 16 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001463

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](C)(NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1

> <INCHI_KEY>
QANQWUQOEJZMLL-PKLMIRHRSA-N

> <FORMULA>
C22H23ClF3N

> <MOLECULAR_WEIGHT>
393.88

> <EXACT_MASS>
393.1471119

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10945282391197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.273197896000001

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.012731807684595

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
100.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinacalcet hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001463

> <NAME>
Cinacalcet hydrochloride

> <DRUG_DRUGBANK_ID>
DB01012

> <DRUG_NAME>
Cinacalcet

> <CAS_NUMBER>
364782-34-3

> <UNII>
1K860WSG25

$$$$