Mrv1572004221605582D          

 19 19  0  0  1  0            999 V2000
   -1.8210    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5042    0.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 12 13  1  1  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  2  0  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001384

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@]1(CCC2=CC=CC=C12)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1

> <INCHI_KEY>
JDBJJCWRXSVHOQ-UTONKHPSSA-N

> <FORMULA>
C13H17NO3S

> <MOLECULAR_WEIGHT>
267.34

> <EXACT_MASS>
267.092914585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
20.162912496348426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.397161073617076

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; rasagiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001384

> <NAME>
Rasagiline mesylate

> <DRUG_DRUGBANK_ID>
DB01367

> <DRUG_NAME>
Rasagiline

> <CAS_NUMBER>
161735-79-1

> <UNII>
LH8C2JI290

$$$$