Mrv1909 08272019582D          

 35 35  0  0  0  0            999 V2000
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    3.9410   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2262   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3718   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 31 33  1  0  0  0  0
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 24 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003020

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClNO.C6H8O7/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-13,15H,14H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
NWXYYVAVFTZHND-UHFFFAOYSA-N

> <FORMULA>
C25H32ClNO8

> <MOLECULAR_WEIGHT>
509.98

> <EXACT_MASS>
509.1816447

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921200312356855

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6003798097452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; {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>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003020

> <NAME>
Mecloxamine citrate

> <DRUG_DRUGBANK_ID>
DB15790

> <DRUG_NAME>
Mecloxamine

> <CAS_NUMBER>
56050-03-4

> <UNII>
26G46G752S

$$$$