Mrv0541 04191212162D          

 14 14  0  0  0  0            999 V2000
   -1.7813   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2965

> <DATABASE_NAME>
t3db

> <SMILES>
CC(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

> <INCHI_KEY>
MEZLKOACVSPNER-UHFFFAOYSA-N

> <FORMULA>
C13H17N

> <MOLECULAR_WEIGHT>
187.2808

> <EXACT_MASS>
187.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482752846053963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(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>
D-deprenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2965

> <NAME>
Selegiline

> <CAS>
14611-51-9

> <SYNONYMS>
(−)-selegiline; Carbex; Eldepryl; EmSam; Jumex; L-Deprenalin; Selegilina; Selegilinum; Zelapar

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Neuroprotective Agent; Metabolite; Monoamine Oxidase Inhibitor; Dopaminergic; Synthetic Compound

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