1367
  Mrv0541 02231215242D          

 13 14  0  0  1  0            999 V2000
    4.1159    0.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3412   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
DB01367

> <DATABASE_NAME>
drugbank

> <SMILES>
C#CCN[C@@H]1CCC2=CC=CC=C12

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

> <INCHI_KEY>
InChIKey=RUOKEQAAGRXIBM-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.245577692260497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
171.2383

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.687241073617077

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rasagiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01367

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rasagiline

$$$$