1173
  Mrv0541 02231215182D          

 20 21  0  0  1  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3005

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3

> <INCHI_KEY>
QVYRGXJJSLMXQH-UHFFFAOYSA-N

> <FORMULA>
C18H23NO

> <MOLECULAR_WEIGHT>
269.3813

> <EXACT_MASS>
269.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.834525495599507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.1653286513333345

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86708705664583

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.96820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orphenadrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3005

> <NAME>
Orphenadrine

> <CAS>
83-98-7

> <SYNONYMS>
2-(phenyl-o-tolylmethoxy)ethyldimethylamine; 2-methyldiphenhydramine; Antiflex; Banflex; beta-Dimethylaminoethyl 2-methylbenzhydryl ether; Biorphen; Dimethyl-[2-(phenyl-O-tolyl-methoxy)-ethyl]-amine; Disipal; Flexoject; Mephenamine; Mio-Rel; Myolin; N,N-Dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine; N,N-Dimethyl-2-(phenyl(O-tolyl)methoxy)ethanamine; N,N-Dimethyl-2-[(O-methyl-alpha-phenylbenzyl)oxy]ethylamine; Norflex; O-Methyldiphenhydramine; o-monomethyldiphenhydramine; OrfenAce; Orfenadrina; Orfro; Orphenadine; Orphenadrin; ORPHENADRINE; Orphenadrine Citrate; Orphenadrinum; Orphenate; Orphenedrine; Phenyl-O-tolylmethyl dimethyaminoethyl ether; β-dimethylaminoethyl 2-methylbenzhydryl ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Muscle Relaxant, Central; Antiparkinson Agent; Antidyskinetic; Parasympatholytic; Muscarinic Antagonist; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound

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