6430745
  -OEChem-05102408202D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5194    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  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAQyAIMAAACIAqBSAAACAAAkAAAIiAGIAMgIIDKAlTGEIQAggACIiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(p-tolyl)-2-pyrrolidin-1-yl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methylphenyl)-2-(1-pyrrolidinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methylphenyl)-2-pyrrolidin-1-yl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(p-tolyl)-2-pyrrolidino-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
APSJUNFBAXIXLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
217.146664230

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO

> <PUBCHEM_MOLECULAR_WEIGHT>
217.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C(C)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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
7  8  3

$$$$