3581435
  -OEChem-05251312362D

 53 56  0     1  0  0  0  0  0999 V2000
   11.5020   -2.0576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    0.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    4.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099   -1.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214   -0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    4.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585   -3.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -1.5476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6534   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4904   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5906   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   -4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823   -1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721    0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180   -3.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7258    0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9314   -3.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0466   -4.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9250   -4.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4729   -5.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6 30  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 31  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 25  1  0  0  0  0
 21 28  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  2  0  0  0  0
 22 40  1  0  0  0  0
 23 29  1  0  0  0  0
 23 42  1  0  0  0  0
 24 30  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3581435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgQQAAAADAyl2AKyz4LABAiIAiXSWACCCAAhKhAIiB0GbMkMJjLksZuOOijm1Bno6Qf30KMOCAAAAgAIAQAQAAAEABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-(ethoxycarbonylamino)-2-oxo-chromen-4-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [7-(ethoxycarbonylamino)-2-oxo-1-benzopyran-4-yl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-(ethoxycarbonylamino)-2-oxidanylidene-chromen-4-yl]methyl 2-(3-oxidanylidene-4H-1,4-benzothiazin-2-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-keto-4H-1,4-benzothiazin-2-yl)acetic acid [7-(carbethoxyamino)-2-keto-chromen-4-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O7S/c1-2-30-23(29)24-14-7-8-15-13(9-21(27)32-17(15)10-14)12-31-20(26)11-19-22(28)25-16-5-3-4-6-18(16)33-19/h3-10,19H,2,11-12H2,1H3,(H,24,29)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VQVRYFFRYXLRCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
468.099122

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.4791

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.099122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
14  15  8
14  21  8
15  23  8
16  17  8
16  24  8
17  20  8
17  22  8
20  25  8
21  28  8
22  27  8
23  29  8
24  30  8
25  26  8
26  27  8
28  29  8
3  20  8
3  30  8

$$$$