22084068
  -OEChem-04232421422D

 45 47  0     1  0  0  0  0  0999 V2000
   11.4571   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0407   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0407   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.1784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6448    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5407   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6607   -2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 25  1  0  0  0  0
  8 45  1  0  0  0  0
  9 25  2  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22084068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQCAAADBTh2AYwjYLABkiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktbuHWajm1hH4+ceYfA5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[[(E)-3-(2-furyl)prop-2-enoyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[[(<I>E</I>)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(carboxycarbonylamino)-5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[[(E)-3-(2-furyl)acryloyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O8S/c21-13(4-3-9-2-1-5-27-9)19-7-10-6-11-12(8-28-10)29-16(14(11)17(23)24)20-15(22)18(25)26/h1-5,10H,6-8H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
KHQXOBAHVQVDQP-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
420.06273665

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)/C=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.06273665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  15  8
1  19  8
12  17  3
14  15  8
14  18  8
18  19  8
26  27  8
27  28  8
28  29  8
7  26  8
7  29  8

$$$$