59044167
  -OEChem-04252413342D

 75 76  0     1  0  0  0  0  0999 V2000
   12.2799    1.2795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.4230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7744    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6675   -2.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0851    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7096   -0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3910    0.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392    0.9255    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
 10  2  1  6  0  0  0
  2 59  1  0  0  0  0
  3 13  1  0  0  0  0
  3 60  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
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  7 33  2  0  0  0  0
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  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 13 20  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59044167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8KBhCjgAiBUQIBgIFBagIQACUAAF4ACooAeI7uSvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,13<I>E</I>,16<I>S</I>)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(<I>E</I>)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,13E,16S)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadec-13-ene-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11+,18-13+/t17?,19?,22-,23?,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOZIUKBZLSUILX-JHGKNHJPSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
491.27054458

> <PUBCHEM_MOLECULAR_FORMULA>
C27H41NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
491.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC/C(=C/C[C@H](OC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.27054458

> <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
11  19  3
10  2  6
24  28  6
13  3  3
31  32  8
7  31  8
7  33  8
9  17  3

$$$$