8072387
  -OEChem-05122403562D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -0.2588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -2.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -4.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5307   -3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8072387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQCAAADATh2AYwjYLABkiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXWajmxhH4+ceY2eKOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O5S/c19-13(17-8-9-4-3-7-23-9)14(20)18-15-12(16(21)22)10-5-1-2-6-11(10)24-15/h3-4,7H,1-2,5-6,8H2,(H,17,19)(H,18,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WBSVDULWWCNZKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
348.07799279

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C(=O)NCC3=CC=CO3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C(=O)NCC3=CC=CO3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.07799279

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  14  8
1  16  8
12  14  8
12  15  8
15  16  8
21  22  8
22  23  8
23  24  8
5  21  8
5  24  8

$$$$