Mrv1909 08272019562D          

 22 23  0  0  0  0            999 V2000
    2.5007   -0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15790

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3

> <INCHI_KEY>
WILANEPAIMJUCP-UHFFFAOYSA-N

> <FORMULA>
C19H24ClNO

> <MOLECULAR_WEIGHT>
317.86

> <EXACT_MASS>
317.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921200312356855

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61104904868081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.814384026

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.100039722293221

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
93.9898

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mecloxamine

> <SYNONYMS>
Mecloxamine

> <SALTS>
Mecloxamine citrate

$$$$