69739133
  -OEChem-05112417082D

 41 43  0     1  0  0  0  0  0999 V2000
    9.7250   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3679    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    1.2831    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
    4.4487    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3087   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3087   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1784    0.0000 C   0  0  3  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
    8.7788   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.1784    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
    7.9128   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3087   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357    1.0768    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
    3.5827   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -1.5444    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
   12.8087   -1.5444    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
    6.5098   -0.4884    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
    6.5793    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -2.1534    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
   11.6187   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    2.4105    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
   13.9287   -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 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 25  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69739133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7PABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQCAAADBTh2AYwjYLABkiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HWajm1hH4+ceYfw5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(furan-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O8S/c19-12(9-2-1-3-25-9)17-5-7-4-8-10(6-26-7)27-14(11(8)15(21)22)18-13(20)16(23)24/h1-3,7H,4-6H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MKKRHVZHHQXESJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
394.04708658

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

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

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

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.04708658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  15  8
1  19  8
12  16  3
14  15  8
14  18  8
18  19  8
22  24  8
24  26  8
26  27  8
5  22  8
5  27  8

$$$$