Mrv1909 08192022032D          

 39 38  0  0  0  0            999 V2000
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   -4.1258    0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5547   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -2.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -3.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -3.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4113    0.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4113    1.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2679    2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1258   -1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
 18  2  1  1  0  0  0
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 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002993

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1.CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)/t2*12-;/m00./s1

> <INCHI_KEY>
BNPSSFBOAGDEEL-NMFAMCKASA-N

> <FORMULA>
C26H44N2O10S

> <MOLECULAR_WEIGHT>
576.7

> <EXACT_MASS>
576.271666799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0012688450721463

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8580468283503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol); sulfuric acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.179700150881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002993

> <NAME>
Levosalbutamol sulfate

> <DRUG_DRUGBANK_ID>
DB13139

> <DRUG_NAME>
Levosalbutamol

> <CAS_NUMBER>
148563-16-0

> <UNII>
71TH42O2CQ

$$$$