1012
  Mrv0541 02231215102D          

 26 28  0  0  1  0            999 V2000
    3.3001   -3.3143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -4.1394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6185    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01012

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3N/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/t16-/m1/s1

> <INCHI_KEY>
VDHAWDNDOKGFTD-MRXNPFEDSA-N

> <FORMULA>
C22H22F3N

> <MOLECULAR_WEIGHT>
357.412

> <EXACT_MASS>
357.170434324

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990298326618788

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90149138220528

> <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

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.273197896000001

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.012731807684595

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
100.11730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01012

> <SECONDARY_ACCESSION_NUMBERS>
APRD00872

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinacalcet

> <SYNONYMS>
(R)-α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine; Cinacalcet; CNC; N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine

> <PRODUCTS>
Apo-cinacalcet; Auro-cinacalcet; Cinacalcet; Cinacalcet Accordpharma; Cinacalcet Hydrochloride; Cinacalcet Mylan; Jamp Cinacalcet; Jamp Cinacalcet Tablets; M-cinacalcet; Mar-cinacalcet; Mimpara; Mylan-cinacalcet; PMS-cinacalcet; Priva-cinacalcet; Reddy-cinacalcet; Sandoz Cinacalcet; Sensipar; Teva-cinacalcet

> <INTERNATIONAL_BRANDS>
Mimpara

> <SALTS>
Cinacalcet hydrochloride

$$$$