Mrv1572004221605292D          

 35 35  0  0  0  0            999 V2000
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001080

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O6.H2O4S/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16;1-5(2,3)4/h5-8,11-12,21-30H,1-4,9-10,13-14H2;(H2,1,2,3,4)

> <INCHI_KEY>
GTDCHGNGVGRHQY-UHFFFAOYSA-N

> <FORMULA>
C22H34N2O10S

> <MOLECULAR_WEIGHT>
518.58

> <EXACT_MASS>
518.193416477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95956498304318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol; sulfuric acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.21793020466054183

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.188558389974705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.685962897108913

> <JCHEM_PKA_STRONGEST_BASIC>
10.177128940899111

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
115.20359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexoprenaline; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001080

> <NAME>
Hexoprenaline sulfate

> <DRUG_DRUGBANK_ID>
DB08957

> <DRUG_NAME>
Hexoprenaline

> <CAS_NUMBER>
32266-10-7

> <UNII>
U851S9102C

$$$$