132317716
  -OEChem-06192423302D

 30 31  0     0  0  0  0  0  0999 V2000
    5.2107    1.3811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    2.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    0.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -1.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -0.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.6351    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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  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
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgQAAAAADADF2ASwAYMAAAqIAiFSEHDCAAAgCBAIiBgIBMgIICKgkRGEIAhghgCoiIcQgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,1-dioxo-3,5-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>,4-benzothiazepin-4-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1,1-bis(oxidanylidene)-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,1-diketo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO3S/c1-2-12(14)13-7-8-17(15,16)11-6-4-3-5-10(11)9-13/h2-6H,1,7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
BIVHIZOLPOZORM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
251.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCS(=O)(=O)C2=CC=CC=C2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCS(=O)(=O)C2=CC=CC=C2C1

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  12  8
11  14  8
12  15  8
14  15  8
9  10  8
9  11  8

$$$$
