2176
 OpenBabel05082101102D

 52 54  0  0  1  0  0  0  0  0999 V2000
    4.6660   -3.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9340   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 40  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2176

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
808

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQQAAADAzx2gc/uZLIFAKoAjd3fHDCiDkxIiAJ2Di4bNiYZuLAubm2MAhs1QPM6SeQwCAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[[2-methyl-1,1-dioxo-3-(2-pyridylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid ethyl 1-[[2-methyl-1,1-dioxo-3-[oxo-(2-pyridinylamino)methyl]-1lambda6,2-benzothiazin-4-yl]oxy]ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1&lambda;<SUP>6</SUP>,2-benzothiazin-4-yl]oxy]ethyl carbonate

>  <PUBCHEM_IUPAC_NAME>
ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[[2-methyl-1,1-bis(oxidanylidene)-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid 1-[[1,1-diketo-2-methyl-3-(2-pyridylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
LSNWBKACGXCGAJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
447.110021

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O7S

>  <PUBCHEM_MOLECULAR_WEIGHT>
447.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3

>  <PUBCHEM_CACTVS_TPSA>
133

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.110021

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
11  24  8
11  28  8
12  13  8
12  16  8
13  17  8
16  20  8
17  21  8
20  21  8
22  23  3
24  25  8
25  27  8
27  29  8
28  29  8

$$$$
