Mrv1909 11262104032D          

 37 36  0  0  0  0            999 V2000
    3.7411    1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.2212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    4.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    3.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    6.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    3.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.8667    0.0000 C   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  2  0  0  0  0
  2  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
  9 15  1  0  0  0  0
 14  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12 11  1  0  0  0  0
 16 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 18  1  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 29 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  2  0  0  0  0
 25 31  1  0  0  0  0
 30 25  1  0  0  0  0
 33 26  1  0  0  0  0
 26 28  2  0  0  0  0
 28 27  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 29 34  1  0  0  0  0
 35 30  1  0  0  0  0
 36 30  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000297

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)

> <INCHI_KEY>
KFVSLSTULZVNPG-UHFFFAOYSA-N

> <FORMULA>
C24H40N2O10S

> <MOLECULAR_WEIGHT>
548.65

> <EXACT_MASS>
548.24036667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001466855441838

> <JCHEM_AVERAGE_POLARIZABILITY>
24.855576020225072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.4410374044886752

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.643105324934298

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.858719391629997

> <JCHEM_PKA_STRONGEST_BASIC>
9.757120586219699

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
63.0359

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbutaline sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000297

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002968

> <NAME>
Terbutaline sulfate

> <DRUG_DRUGBANK_ID>
DB00871

> <DRUG_NAME>
Terbutaline

> <CAS_NUMBER>
23031-32-5

> <UNII>
576PU70Y8E

$$$$