Mrv1652312081619112D          

 27 30  0  0  0  0            999 V2000
   -1.1609   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -0.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 15 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
 19 20  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
  8 10  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000830

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/2C10H17N.H2O4S/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h2*7-9H,1-6,11H2;(H2,1,2,3,4)

> <INCHI_KEY>
MYWTWSQFJLXGGQ-UHFFFAOYSA-N

> <FORMULA>
C20H36N2O4S

> <MOLECULAR_WEIGHT>
400.58

> <EXACT_MASS>
400.239578821

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
17.917528021815343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(adamantan-1-amine); sulfuric acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4659475483333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.711877522320835

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.5356

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(amantadine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000830

> <NAME>
Amantadine sulfate

> <DRUG_DRUGBANK_ID>
DB00915

> <DRUG_NAME>
Amantadine

> <CAS_NUMBER>
31377-23-8

> <UNII>
9921T5P019

$$$$