3162
  Mrv1652305271900102D          

 20 21  0  0  1  0            999 V2000
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4551

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
HCFDWZZGGLSKEP-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O

> <MOLECULAR_WEIGHT>
270.3694

> <EXACT_MASS>
270.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.090987575298218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9619422236666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866417098578472

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.23730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4551

> <NAME>
Doxylamine

> <CAS>
469-21-6

> <SYNONYMS>
2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine; 2-Dimethylaminoethoxyphenylmethyl-2-picoline; Dossilamina; Doxilamina; Doxilminio; Doxylaminum; N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine; Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Antiemetic; Histamine H1 Antagonist; Synthetic Compound

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