71219153
  -OEChem-04252410452D

 71 73  0     1  0  0  0  0  0999 V2000
    7.8985    1.2654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    2.8531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8985    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4082    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -0.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -3.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -3.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -3.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -3.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -3.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8397    0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6415    0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7558    0.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874    2.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732    3.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
 10  3  1  6  0  0  0
  3 57  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 63  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 42  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
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 26 28  1  1  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 65  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71219153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8aBhCjgAiBUQIBgIFBagIQACUAAF4AAIoAeI7uSvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>,4<I>S</I>,12<I>S</I>)-8,12-dihydroxy-9,9,11-trimethyl-4-[(<I>E</I>)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-dione

> <PUBCHEM_IUPAC_NAME>
(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z,4S,12S)-9,9,11-trimethyl-4-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z,4S,12S)-8,12-dihydroxy-9,9,11-trimethyl-4-[(E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadec-1-ene-6,10-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H37NO5S2/c1-15(11-19-14-34-25(27-19)33-5)20-10-9-17-7-6-8-18(12-17)23(30)16(2)24(31)26(3,4)21(28)13-22(29)32-20/h9,11,14,16,18,20-21,23,28,30H,6-8,10,12-13H2,1-5H3/b15-11+,17-9-/t16?,18?,20-,21?,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXVBRIBERWCUMB-DGPKLRTGSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
507.21131563

> <PUBCHEM_MOLECULAR_FORMULA>
C26H37NO5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
507.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2CCCC(=CCC(OC(=O)CC(C(C1=O)(C)C)O)C(=CC3=CSC(=N3)SC)C)C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1[C@H](C2CCC/C(=C/C[C@H](OC(=O)CC(C(C1=O)(C)C)O)/C(=C/C3=CSC(=N3)SC)/C)/C2)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.21131563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
1  32  8
1  33  8
13  20  3
26  28  5
10  3  6
31  32  8
19  5  3
8  31  8
8  33  8
9  11  3

$$$$