Mrv1652312081619472D          

 29 28  0  0  1  0            999 V2000
   -1.1312    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2977    0.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2977   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    0.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7983    0.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7983   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001503

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1

> <INCHI_KEY>
CAVQBDOACNULDN-KHFUBBAMSA-N

> <FORMULA>
C20H32N2O6S

> <MOLECULAR_WEIGHT>
428.54

> <EXACT_MASS>
428.198107932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93142662553803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol); sulfuric acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.6873

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(ephedrine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001503

> <NAME>
Ephedrine sulfate

> <DRUG_DRUGBANK_ID>
DB01364

> <DRUG_NAME>
Ephedrine

> <CAS_NUMBER>
134-72-5

> <UNII>
U6X61U5ZEG

$$$$