71228285
  -OEChem-04232403342D

 62 64  0     1  0  0  0  0  0999 V2000
   10.1818    1.7974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127    0.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0369    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9030    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1709    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6115    0.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2929    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    1.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  9  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 14  2  0  0  0  0
 16  4  1  6  0  0  0
  4 50  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 28  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  1  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  1  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71228285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAABgAAAHgQACAAADRyl1gKiiRIIFgisA6TyTACC8KBhCjgIiBUQIFgIFBagIQACUAAF4ACosYeI7uSuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,6<I>S</I>,8<I>Z</I>,14<I>S</I>,15<I>R</I>)-2,14-dihydroxy-15-methyl-6-[(<I>E</I>)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione

> <PUBCHEM_IUPAC_NAME>
(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,6S,8Z,14S,15R)-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31NO5S/c1-14(10-18-13-31-16(3)25-18)21-9-7-5-4-6-8-17-11-19(20(26)12-22(27)30-21)24(29)15(2)23(17)28/h5,7,10-11,13,15,17,20-21,23,26,28H,4,6,8-9,12H2,1-3H3/b7-5-,14-10+/t15-,17?,20+,21+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NDJMNXOKWMYAKK-YOIWZVKBSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
445.19229426

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H](C2CCC/C=C\C[C@H](OC(=O)C[C@@H](C(=C2)C1=O)O)/C(=C/C3=CSC(=N3)C)/C)O

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.19229426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  29  8
1  30  8
10  17  5
9  2  6
22  25  5
28  29  8
16  4  6
7  28  8
7  30  8
8  11  3

$$$$