155551901
  -OEChem-04242409482D

 31 32  0     1  0  0  0  0  0999 V2000
    6.0010    0.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  3  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155551901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQAQAAADAzF2ASwwIIAAALIGqRSQHjCAAAlAgAIiAEIZMgIIDrAlZGEIYhggADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dioxo-1-pent-4-ynyl-2lambda6,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dioxo-1-pent-4-ynyl-2lambda6,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dioxo-1-pent-4-ynyl-2&lambda;<SUP>6</SUP>,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_NAME>
2,2-dioxo-1-pent-4-ynyl-2lambda6,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(oxidanylidene)-1-pent-4-ynyl-2lambda6,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diketo-1-pent-4-ynyl-2lambda6,1-benzothiazin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO3S/c1-2-3-6-9-14-12-8-5-4-7-11(12)13(15)10-18(14,16)17/h1,4-5,7-8H,3,6,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
GSSKUKMXWRNMFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
263.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
263.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCN1C2=CC=CC=C2C(=O)CS1(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCN1C2=CC=CC=C2C(=O)CS1(=O)=O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  15  8
13  16  8
15  16  8
7  12  8
7  9  8
9  13  8

$$$$
