24793566
  -OEChem-04242412002D

 58 61  0     0  0  0  0  0  0999 V2000
    8.9282    1.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    4.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24793566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgYQAAAADArh2CYwwYPABAiIAiVSUACCAAAhDxAIiJyIZsgKYCLh07GXIAhglgD4yYcQgAAOAAAAIAAAAQAAAABAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2E)-2-[(3-chlorophenyl)methylene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-morpholinyl)propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>E</I>)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-<I>N</I>-(3-morpholin-4-ylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxidanylidene-1,4-benzothiazin-4-yl]-N-(3-morpholin-4-ylpropyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2E)-2-(3-chlorobenzylidene)-3-keto-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26ClN3O3S/c25-19-6-3-5-18(15-19)16-22-24(30)28(20-7-1-2-8-21(20)32-22)17-23(29)26-9-4-10-27-11-13-31-14-12-27/h1-3,5-8,15-16H,4,9-14,17H2,(H,26,29)/b22-16+

> <PUBCHEM_IUPAC_INCHIKEY>
ZFHCUGHHYRUNLH-CJLVFECKSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
471.1383406

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCNC(=O)CN2C3=CC=CC=C3SC(=CC4=CC(=CC=C4)Cl)C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCNC(=O)CN2C3=CC=CC=C3S/C(=C/C4=CC(=CC=C4)Cl)/C2=O

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.1383406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
18  20  8
18  22  8
20  23  8
22  24  8
23  26  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$