23199082
  -OEChem-04242412002D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 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
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23199082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAQyAIMAAACIAqBSAAACAAAkAAAIiAGIAMgIIDKAlTGEIQAggACIiYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-2-pyrrolidin-1-yl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-2-(1-pyrrolidinyl)-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-2-pyrrolidin-1-ylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-phenyl-2-pyrrolidin-1-ylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-2-pyrrolidin-1-yl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-2-pyrrolidino-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GSESDIFGJCCBHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
217.146664230

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO

> <PUBCHEM_MOLECULAR_WEIGHT>
217.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)C1=CC=CC=C1)N2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)C1=CC=CC=C1)N2CCCC2

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.146664230

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  8  3

$$$$