Mrv1652309181721572D          

 21 22  0  0  0  0            999 V2000
    0.1105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    4.3164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09007

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO/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

> <INCHI_KEY>
KKHPNPMTPORSQE-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO

> <MOLECULAR_WEIGHT>
303.826

> <EXACT_MASS>
303.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03136075683058

> <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

> <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>
89.571

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
systral

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09007

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Chlorphenoxamine

> <SYNONYMS>
Chlorphenoxamine

> <INTERNATIONAL_BRANDS>
Sistral; Systral

> <SALTS>
Chlorphenoxamine hydrochloride

$$$$