2467
  -OEChem-05072412112D

 47 48  0     0  0  0  0  0  0999 V2000
    3.7320    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    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
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    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
    5.4641   -2.5194    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
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAqBSAAACCAAkIAAAiAEOCMgMJzaEtRqEMWAl4BWIqQec7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <PUBCHEM_IUPAC_NAME>
4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-pyrrolidino-1-(2,4,6-trimethoxyphenyl)butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OWYLAEYXIQKAOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
307.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.17835828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$