Mrv1652312081619472D          

 37 34  0  0  0  0            999 V2000
   -3.0960    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -4.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  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  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001403

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.OS(O)(=O)=O.CC(C)NCC(O)C1=CC=C(O)C(O)=C1.CC(C)NCC(O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2

> <INCHI_KEY>
CUQPTVCVZLUXJB-UHFFFAOYSA-N

> <FORMULA>
C22H40N2O12S

> <MOLECULAR_WEIGHT>
556.62

> <EXACT_MASS>
556.23019591

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11343503510638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol) sulfuric acid dihydrate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24020568214781182

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652982295112583

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814518857707053

> <JCHEM_PKA_STRONGEST_BASIC>
8.960251879660621

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.397700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(isoproterenol) sulfuric acid dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001403

> <NAME>
Isoproterenol sulfate

> <DRUG_DRUGBANK_ID>
DB01064

> <DRUG_NAME>
Isoprenaline

> <CAS_NUMBER>
6078-56-4

> <UNII>
925FX3X776

$$$$