Mrv1652308021722352D          

 14 14  0  0  0  0            999 V2000
   -2.1474    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6981    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  1  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01037

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1

> <INCHI_KEY>
MEZLKOACVSPNER-GFCCVEGCSA-N

> <FORMULA>
C13H17N

> <MOLECULAR_WEIGHT>
187.286

> <EXACT_MASS>
187.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6926793199976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selegiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01037

> <SECONDARY_ACCESSION_NUMBERS>
APRD00525

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Selegiline

> <SYNONYMS>
(−)-selegiline; L-Deprenalin; Selegilina; Selegiline; Selegilinum

> <PRODUCTS>
Dom-selegiline; Eldepryl; Eldepryl - 5mg Tab; Eldepryl Tab 5mg; Emsam; Med Selegiline; Mylan-selegiline; Nu-selegiline; PMS-selegiline; Selegiline; Selegiline Hydrochloride; Selegiline-5; Teva-selegiline; Zelapar

> <INTERNATIONAL_BRANDS>
Carbex; Jumex

> <SALTS>
Selegiline hydrochloride

$$$$