Mrv1652312081619112D          

 25 26  0  0  0  0            999 V2000
   -1.5004    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000910

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3.H2O4S/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H2,1,2,3,4)

> <INCHI_KEY>
UWOSJBSLQYMGDL-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O4S

> <MOLECULAR_WEIGHT>
363.43

> <EXACT_MASS>
363.125277342

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.50071671342278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline; sulfuric acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8763921879999996

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.24373819787142

> <JCHEM_POLAR_SURFACE_AREA>
27.63

> <JCHEM_REFRACTIVITY>
82.88750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antazoline; sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000910

> <NAME>
Antazoline sulfate

> <DRUG_DRUGBANK_ID>
DB08799

> <DRUG_NAME>
Antazoline

> <CAS_NUMBER>
24359-81-7

> <UNII>
6T74I07212

$$$$