Mrv1572004031602512D          

 46 45  0  0  0  0            999 V2000
   -1.1785    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4666    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 28 27  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 23  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000863

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C15H25NO3.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
RGHAZVBIOOEVQX-UHFFFAOYSA-N

> <FORMULA>
C34H56N2O10

> <MOLECULAR_WEIGHT>
652.826

> <EXACT_MASS>
652.393496011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
31.698916239812057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol); butanedioic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.758657114

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.69760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(metoprolol); succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000863

> <NAME>
Metoprolol succinate

> <DRUG_DRUGBANK_ID>
DB00264

> <DRUG_NAME>
Metoprolol

> <CAS_NUMBER>
98418-47-4

> <UNII>
TH25PD4CCB

$$$$