56809468
  -OEChem-04232413532D

 45 47  0     1  0  0  0  0  0999 V2000
    8.9942    0.7242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    2.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.2242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3282   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -1.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363    0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163    1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56809468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIIDrg1ZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-amino-3-oxo-propyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-amino-3-oxopropyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-amino-3-oxopropyl)-2-methyl-3-oxo-<I>N</I>-phenyl-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-amino-3-oxopropyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-azanyl-3-oxidanylidene-propyl)-2-methyl-3-oxidanylidene-N-phenyl-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-amino-3-keto-propyl)-3-keto-2-methyl-N-phenyl-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O3S/c1-12-18(24)21-15-11-13(7-8-16(15)26-12)19(25)22(10-9-17(20)23)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SCGNIXAXUGHFBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
369.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)N)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)N)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  13  8
10  17  8
11  18  8
16  21  8
16  22  8
17  18  8
21  24  8
22  25  8
24  26  8
25  26  8
8  11  8
8  13  8
9  20  3

$$$$