Mrv1572004221605562D          

 29 28  0  0  0  0            999 V2000
   -0.7102    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    1.3406    0.0000 N   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
   -0.0000   -5.2594    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
    0.0000   -4.4344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001074

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CNC(C)(C)CC1=CC=CC=C1.CNC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H17N.H2O4S/c2*1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h2*4-8,12H,9H2,1-3H3;(H2,1,2,3,4)

> <INCHI_KEY>
DNKCFBJMFIUNRS-UHFFFAOYSA-N

> <FORMULA>
C22H36N2O4S

> <MOLECULAR_WEIGHT>
424.6

> <EXACT_MASS>
424.239578821

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
19.742059257757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulfuric acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5174075436666663

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.301995935383097

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
53.117999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(mephentermine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001074

> <NAME>
Mephentermine sulfate

> <DRUG_DRUGBANK_ID>
DB01365

> <DRUG_NAME>
Mephentermine

> <CAS_NUMBER>
1212-72-2

> <UNII>
580655Z8RR

$$$$