58369831
  -OEChem-05102405022D

 57 59  0     1  0  0  0  0  0999 V2000
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    7.0052    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8779   -1.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3686    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1408   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8863   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   -2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8886    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1327    4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5351   -4.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
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  7 30  1  0  0  0  0
  7 32  1  0  0  0  0
  8 30  2  0  0  0  0
 10  9  1  1  0  0  0
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  9 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
58369831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgQQAAAADCzB2AayDoLABAiIAqFSGACCCAAgIBAAiIAOiMgdJyKksRqkMiIl1hWOqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(7S)-7-acetamido-1,2-dimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>S</I>)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_NAME>
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(7S)-7-acetamido-9-keto-1,2-dimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO7S/c1-12(25)24-16-8-6-13-10-18(31-23(27)30-4)21(28-2)22(29-3)20(13)14-7-9-19(32-5)17(26)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,24,25)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CFHQEHQMHJMXKM-INIZCTEOSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
459.13517331

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.13517331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  16  8
13  19  8
14  15  8
14  18  8
15  17  8
16  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  22  8
23  26  8
25  26  8
10  9  5

$$$$