Mrv2304 09272319002D          

 63 66  0  0  1  0            999 V2000
   -5.3156    5.0673    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -8.6156    5.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    4.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    3.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3781    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    0.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -4.4543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -5.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    4.3529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7281    2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1867   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    4.2518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6156   -1.3741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9012   -2.6116    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
 51 58  1  0  0  0  0
 41 59  1  0  0  0  0
 59 60  2  0  0  0  0
 38 60  1  0  0  0  0
 36 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  CHG  3   1   2  31  -1  62  -1
M  END
> <DATABASE_ID>
DBSALT003454

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C([O-])=O.CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C25H29NO4S.Mg/c2*1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20;/h2*5-14,24H,4,15-17H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*24-;/m00./s1

> <INCHI_KEY>
UJYFZCVPOSZDMK-YPPDDXJESA-L

> <FORMULA>
C50H56MgN2O8S2

> <MOLECULAR_WEIGHT>
901.43

> <EXACT_MASS>
900.33285082

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011395102241993453

> <JCHEM_AVERAGE_POLARIZABILITY>
48.31483464520623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis((2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoate)

> <JCHEM_LOGP>
5.5270460403333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7295263689862836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302050780249

> <JCHEM_POLAR_SURFACE_AREA>
63.52

> <JCHEM_REFRACTIVITY>
136.92570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
saroglitazar magnesium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003454

> <NAME>
Saroglitazar magnesium

> <DRUG_DRUGBANK_ID>
DB13115

> <DRUG_NAME>
Saroglitazar

> <CAS_NUMBER>
1639792-20-3

> <UNII>
K8V5DLS63R

$$$$