185859
  -OEChem-10261720093D

 28 28  0     1  0  0  0  0  0999 V2000
    2.2430    0.1867   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.0017    0.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1436    0.3370   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.2121   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -1.4418    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.0006   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.3125    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.0670    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -1.1160   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    1.1973    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -0.0170    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.1224    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.2762   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.6779    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -0.3081   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3606   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.6421    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.1671   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.6667    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    1.1439   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.8613   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.2615    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5958    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -1.0996    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0609   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    2.0528    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312   -0.1067    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    0.4126   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  3  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UUFAJPMQSFXDFR-LLVKDONJSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1

> <INCHI_KEY>
UUFAJPMQSFXDFR-LLVKDONJSA-N

> <FORMULA>
C12H15N

> <MOLECULAR_WEIGHT>
173.259

> <EXACT_MASS>
173.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67514606966298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.4649139213333324

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.062958981550647

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.06000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norselegiline

> <JCHEM_VEBER_RULE>
1

$$$$