26757
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 31 31  0     1  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4266   -0.5342    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.4987   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.1504    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.0098   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.9868   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.0455    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.9969    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    1.3976    2.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.6448    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    0.5535    3.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    3.4597    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    4.6161    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.3639    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.1037   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.6201    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.1389   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.1210   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.5886   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    1.5270    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    1.8234   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    1.6230   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    3.0764   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.6485   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    1.7049    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.9334    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    2.3322    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.3062    4.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.8288    4.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    5.6504    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  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>
(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>
187.1361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
187.28078

> <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>
187.1361

> <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

$$$$