Mrv1909 08182014522D          

 36 37  0  0  0  0            999 V2000
    1.5622   -0.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -0.4396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7056   -0.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4200   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    2.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    2.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8981    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -1.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0097   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -4.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  2  0  0  0  0
 12 11  1  6  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  3  0  0  0  0
 25 24  1  6  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  3  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002987

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C12H13N.C4H6O6/c2*1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-1(3(7)8)2(6)4(9)10/h2*1,3-6,12-13H,7-9H2;1-2,5-6H,(H,7,8)(H,9,10)/t2*12-;1-,2-/m111/s1

> <INCHI_KEY>
YGKHOZXCTLKSLJ-KHAGDFGNSA-N

> <FORMULA>
C28H32N2O6

> <MOLECULAR_WEIGHT>
492.572

> <EXACT_MASS>
492.226036758

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9614720765641677

> <JCHEM_AVERAGE_POLARIZABILITY>
20.245577692400097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.397161073617074

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002987

> <NAME>
Rasagiline tartrate

> <DRUG_DRUGBANK_ID>
DB01367

> <DRUG_NAME>
Rasagiline

> <CAS_NUMBER>
136236-52-7

> <UNII>
B9A329CN07

$$$$