748
  Mrv0541 02231214582D          

 20 21  0  0  1  0            999 V2000
    3.7935   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    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
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    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
    3.0791   -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    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4553

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

> <INCHI_KEY>
OJFSXZCBGQGRNV-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN2O

> <MOLECULAR_WEIGHT>
290.788

> <EXACT_MASS>
290.118590947

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.699436427863958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbinoxamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4553

> <NAME>
Carbinoxamine

> <CAS>
486-16-8

> <SYNONYMS>
(+-)-Carbinoxamine; 2-(P-chloro-alpha-(2-(dimethylamino)Ethoxy)benzyl)pyridine; Allergefon; Arbinoxa; Carbinoxamin; Carbinoxamina; Carbinoxamine base; Carbinoxaminum; Clistin; Histin; Karbinal; Palgic; Paracarbinoxamine; Rotoxamine; Satinmin; {2-[(4-chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine

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

$$$$