Mrv1652306111722122D          

 22 22  0  0  0  0            999 V2000
    0.6050    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -1.9200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 17  3  2  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  2  0  0  0  0
 22 21  1  0  0  0  0
  9  7  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002453

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H

> <INCHI_KEY>
PAQUKACYLLABHB-UHFFFAOYSA-N

> <FORMULA>
C18H23Cl2NO

> <MOLECULAR_WEIGHT>
340.29

> <EXACT_MASS>
339.1156698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24747148588036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine hydrochloride

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.397809001333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866470050489616

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.57100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
systral hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002453

> <NAME>
Chlorphenoxamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09007

> <DRUG_NAME>
Chlorphenoxamine

> <CAS_NUMBER>
562-09-4

> <UNII>
5I159322PY

$$$$