26757
  -OEChem-04252412292D

 31 31  0     1  0  0  0  0  0999 V2000
    3.7320    0.6900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  3  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
195

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADCjBGAQyAIMAAADAGiBCAAACAAAgAAAIiAAIAIgIICKAkRGEIAAggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-methyl-1-phenyl-<I>N</I>-prop-2-ynylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[(1R)-1-methyl-2-phenyl-ethyl]-propargyl-amine

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
MEZLKOACVSPNER-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
187.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
187.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)N(C)CC#C

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

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  1  6
10  12  8
11  12  8
5  8  8
5  9  8
8  10  8
9  11  8

$$$$