4630
 OpenBabel05082101102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.1672    2.0288    0.0000 O   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
    5.4071    1.7500    0.0000 N   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
    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
    4.5981    2.3378    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
    2.8090   -0.7500    0.0000 C   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
    6.2161    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
    3.6750   -0.2500    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
    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
    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
    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
    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
    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
    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
    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
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4630

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQAAAMAAABIEAEQEAAAAAAAAAAAAAEIAAAAABAAgAAEAAAABgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2

>  <PUBCHEM_IUPAC_INCHIKEY>
RSDOPYMFZBJHRL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
206.141913

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CC#CCN2CCCC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CC#CCN2CCCC2=O

>  <PUBCHEM_CACTVS_TPSA>
23.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.141913

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
