5534
  -OEChem-05042407352D

 34 35  0     0  0  0  0  0  0999 V2000
    5.4071    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    3.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    3.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    3.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    3.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -3.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -3.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  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
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQAAAMAAABAEAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine

> <PUBCHEM_IUPAC_NAME>
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-pyrrolidinobut-2-ynyl)pyrrolidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
JSUAJTLKVREZHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
192.162648646

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N2

> <PUBCHEM_MOLECULAR_WEIGHT>
192.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CC#CCN2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CC#CCN2CCCC2

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.162648646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$