4688
  -OEChem-04262421482D

 25 25  0     1  0  0  0  0  0999 V2000
    3.7320    0.5950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAADAGiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-methyl-prop-2-yn-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-(phenylmethyl)-2-propyn-1-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-methylprop-2-yn-1-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-methylprop-2-yn-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-(phenylmethyl)prop-2-yn-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-methyl-propargyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DPWPWRLQFGFJFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
159.104799419

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
159.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC#C)CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.104799419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3  6  8
3  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$