Mrv0541 08221314502D          

 35 34  0  0  0  0            999 V2000
    3.0960   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
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 24 20  2  0  0  0  0
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 26 23  1  0  0  0  0
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 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  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>
DBSALT000295

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
MKFFGUZYVNDHIH-UHFFFAOYSA-N

> <FORMULA>
C22H36N2O10S

> <MOLECULAR_WEIGHT>
520.594

> <EXACT_MASS>
520.209066072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832254544602926

> <JCHEM_AVERAGE_POLARIZABILITY>
22.602785964512627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfuric acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21496194252848447

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.627070956773537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841109366566029

> <JCHEM_PKA_STRONGEST_BASIC>
9.697472368974449

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000295

> <NAME>
Orciprenaline Sulfate

> <DRUG_DRUGBANK_ID>
DB00816

> <DRUG_NAME>
Orciprenaline

> <CAS_NUMBER>
5874-97-5

> <UNII>
GJ20H50YF0

$$$$