70521982
  -OEChem-06201301312D

 57 59  0     0  0  0  0  0  0999 V2000
    5.3147   -4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -5.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -5.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -3.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -2.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -2.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548    4.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    5.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348    5.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  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 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  3  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFWUACCCAAgIgAIiACOiMgNZyKEsTqUMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-pyrazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)pyrazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-keto-2-pyrrolidino-ethyl)pyrazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,10-15H,4-5,8-9,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEXCMCWESNJXCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
413.195071

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
413.46688

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=CN(C=C2)CC(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=CN(C=C2)CC(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.195071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  22  1
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$