3036156
  -OEChem-04162417122D

 28 29  0     1  0  0  0  0  0999 V2000
    4.3260    1.7234    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9440    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    0.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    1.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    2.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  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 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  3  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHAAAAAAADCjBGgQ+gJMIEADgGjBnRAiCgCAxACAA2CAoRJgIIOLA0ZGEIAhggADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethynyl-5-[(2S)-1-methyl-2-pyrrolidinyl]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethynyl-5-[(2<I>S</I>)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_NAME>
3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NUPUDYKEEJNZRG-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
186.115698455

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC1C2=CN=CC(=C2)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC[C@H]1C2=CN=CC(=C2)C#C

> <PUBCHEM_CACTVS_TPSA>
16.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.115698455

> <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>
11  12  8
2  10  8
2  12  8
3  7  5
7  10  8
7  9  8
9  11  8

$$$$