Mrv1572004221605282D          

 32 32  0  0  0  0            999 V2000
   -0.3227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
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 19 12  1  0  0  0  0
 20  9  2  0  0  0  0
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 21 16  1  0  0  0  0
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 24 14  1  0  0  0  0
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 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  2  0  0  0  0
 29  3  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002147

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=CC(CCC2=CC=CC=C2OCC(CN(C)C)OC(=O)CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H

> <INCHI_KEY>
POQBIDFFYCYHOB-UHFFFAOYSA-N

> <FORMULA>
C24H32ClNO6

> <MOLECULAR_WEIGHT>
465.97

> <EXACT_MASS>
465.1918155

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.806116174650846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid hydrochloride

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
1.122808987977464

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7819445190183636

> <JCHEM_PKA_STRONGEST_BASIC>
8.151361581500653

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
117.34899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrochloride sarpogrelate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002147

> <NAME>
Sarpogrelate Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12163

> <DRUG_NAME>
Sarpogrelate

> <CAS_NUMBER>
135159-51-2

> <UNII>
FQN8N8QP1B

$$$$