Mrv0541 08261312272D          

 39 38  0  0  0  0            999 V2000
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    1.6313   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9246    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3415   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146   -2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9126   -1.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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  9  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000257

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
BNPSSFBOAGDEEL-UHFFFAOYSA-N

> <FORMULA>
C26H44N2O10S

> <MOLECULAR_WEIGHT>
576.7

> <EXACT_MASS>
576.271666328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995068815537765

> <JCHEM_AVERAGE_POLARIZABILITY>
26.47141061864375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-[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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000257

> <NAME>
Albuterol sulfate

> <DRUG_DRUGBANK_ID>
DB01001

> <DRUG_NAME>
Albuterol

> <CAS_NUMBER>
51022-70-9

> <UNII>
021SEF3731

$$$$