65655
  -OEChem-05122400332D

 55 57  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    3.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374    4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2442    5.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    1.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -2.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    1.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208    4.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4431    5.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8798    6.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4909    6.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187    3.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9373    3.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzBngYyjpPMFACoA6XyXACCiCAnIiAI2KG+7NgPJvrE9buHOyrk1hHa6YeYycCeQAAAAAAAQACAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]-1-oxoethyl]amino]acetic acid (2-methoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
(2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methoxyphenyl) 2-[2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoylamino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(1-methyl-5-p-toluoyl-pyrrol-2-yl)acetyl]amino]acetic acid (2-methoxyphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CWJNMKKMGIAGDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
420.16852187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)OC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)OC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.16852187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
15  17  8
15  18  8
17  21  8
18  22  8
19  21  8
19  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$