56082
  -OEChem-05211320162D

 39 40  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABgAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQAAAAADQyl0AKyxoMABAiMACVSUAKCCAAhIhAIiABHbIgOJiLEsZ+HOCjkxDHY6AeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O-isobutyl [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
[[2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]thio]methanethioic acid O-(2-methylpropyl) ester

> <PUBCHEM_IUPAC_NAME>
O-(2-methylpropyl) [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-(2-methylpropyl) [2-oxidanylidene-2-(3-oxidanylidene-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[2-keto-2-(3-keto-1,4-benzoxazin-4-yl)ethyl]thio]methanethioic acid O-isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17NO4S2/c1-10(2)7-20-15(21)22-9-14(18)16-11-5-3-4-6-12(11)19-8-13(16)17/h3-6,10H,7-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTZXWLZRYBZQMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
339.0599

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.42978

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.0599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
17  20  8
18  21  8
20  21  8
9  11  8
9  17  8

$$$$