2356467
  -OEChem-04262417342D

 47 48  0     0  0  0  0  0  0999 V2000
    4.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2356467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhngY+jpLIFACoAzX3XAYCiCQ3MiAI2IH++MgPZmrEsT+XMKIm1hHaqMeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 5-methylpyrazine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-pyrazinecarboxylic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 5-methylpyrazine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylpyrazinic acid [2-(homoveratrylamino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VWNURLMOQLQHOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
359.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=N1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=N1)C(=O)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.14812078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
10  13  8
12  14  8
13  16  8
14  15  8
15  16  8
22  24  8
23  25  8
7  22  8
7  25  8
8  23  8
8  24  8

$$$$