57617815
  -OEChem-04242412362D

 43 44  0     0  0  0  0  0  0999 V2000
    8.0901    2.2896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068   -1.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -1.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    2.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -2.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142   -1.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510   -0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067   -0.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7451    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 10  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57617815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQQAAAADSjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopropyl-4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methyl-1-oxopropyl)-N-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methylpropanoyl)-<I>N</I>-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(2-methylpropanoyl)-N-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methylpropanoyl)-N-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isobutyryl-N-isopropyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-10(2)16(20)18-7-8-21-14-6-5-12(9-13(14)18)15(19)17-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YTKVHPFGMVJYAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)N1CCSC2=C1C=C(C=C2)C(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)N1CCSC2=C1C=C(C=C2)C(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
12  13  8
13  17  8
14  17  8
7  11  8
7  12  8

$$$$