5940036
  -OEChem-05012417382D

 52 55  0     1  0  0  0  0  0999 V2000
    7.1270   -0.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    2.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2051   -0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8038   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974   -1.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -2.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794   -1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 25  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5940036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJEgAAgAAAAAAAAAEAB4AAAHgQQAAAADQSh0AIzDINABEiIAqnS2ACCCABkIBAIiAEGCMiMJjKENRqCGSCkwRMIqcfL7jiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl (2Z)-5-amino-7-(2-furyl)-2-(2-furylmethylene)-3-oxo-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-5-amino-7-(2-furanyl)-2-(2-furanylmethylidene)-3-oxo-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl (2<I>Z</I>)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7<I>H</I>-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl (2Z)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl (2Z)-5-azanyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxidanylidene-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-5-amino-2-(2-furfurylidene)-7-(2-furyl)-3-keto-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O7S/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/b14-11-

> <PUBCHEM_IUPAC_INCHIKEY>
QRJQWUOFHYSSJS-KAMYIIQDSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
456.09912215

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(N2C(=C(C1C3=CC=CO3)C(=O)OCC)SC(=CC4=CC=CO4)C2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(N2C(=C(C1C3=CC=CO3)C(=O)OCC)S/C(=C\C4=CC=CO4)/C2=O)N

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.09912215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
1  18  8
11  16  3
16  21  8
17  18  8
2  16  8
2  24  8
21  22  8
22  24  8
25  28  8
28  31  8
31  32  8
8  25  8
8  32  8
9  14  8
9  17  8

$$$$