14373
  -OEChem-05052416462D

 41 42  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
    3.7320    0.9806    0.0000 C   0  0  3  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
    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
    5.4641    0.9806    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
    6.3301    0.4806    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
    4.2690    1.2906    0.0000 H   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
    4.1996    0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAQyAIMAAACIAqBSAAACAAAkAAAIiAGIAMgIIDKAlTGEIQAggACIiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWUVZKWCOBGPTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
245.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
245.36

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

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

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
3  8  3

$$$$