2196
  -OEChem-05102408082D

 29 30  0     0  0  0  0  0  0999 V2000
    4.8535    0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    1.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAkIAAIiAEODMgMJjKEtRuEMShkxjGIqYec3ALOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxybenzoyl)pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-methoxyphenyl)-oxomethyl]-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methoxybenzoyl)pyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxybenzoyl)pyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)carbonylpyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-p-anisoyl-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXNRTKGTQJPIJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
219.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
219.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)N2CCCC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)N2CCCC2=O

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$