71219154
  -OEChem-04192403192D

 68 70  0     1  0  0  0  0  0999 V2000
   10.6309    1.7974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    0.8269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6200    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6200    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2181   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7132    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
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 15  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71219154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8aBhCjgIiBUQIBgIFBagIQACUAAF4AAIoAeI7uTvAAAAAAAAAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,6<I>S</I>,8<I>Z</I>,13<I>R</I>,14<I>S</I>,15<I>R</I>)-2,14-dihydroxy-1,15-dimethyl-6-[(<I>E</I>)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-1,15-dimethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H35NO5S2/c1-15(11-18-14-33-24(26-18)32-4)19-10-8-6-5-7-9-17-13-25(3,20(27)12-21(28)31-19)23(30)16(2)22(17)29/h6,8,11,14,16-17,19-20,22,27,29H,5,7,9-10,12-13H2,1-4H3/b8-6-,15-11+/t16-,17-,19+,20+,22-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRQWMJCUJMRNBW-VYZSGALYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
493.19566556

> <PUBCHEM_MOLECULAR_FORMULA>
C25H35NO5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
493.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]2CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)SC)/C)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.19566556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  31  8
1  32  8
10  34  6
13  18  5
24  27  5
12  3  6
30  31  8
15  4  6
8  30  8
8  32  8
9  17  6

$$$$