71296126
  -OEChem-04182412422D

 75 76  0     1  0  0  0  0  0999 V2000
    9.2784   -4.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -2.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -2.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6730    2.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5391    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4051    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637   -0.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0032    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7469   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    2.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6047    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0215   -1.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619   -0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0048   -3.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5875   -4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3755   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
 10  2  1  1  0  0  0
  2 59  1  0  0  0  0
 13  3  1  1  0  0  0
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 10 36  1  0  0  0  0
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 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
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 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
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 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
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 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
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 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 64  1  0  0  0  0
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 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
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 34 74  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71296126

> <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>
(4S,7S,8S,9S,13Z,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>
(4S,7S,8S,9S,13Z,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>
(4<I>S</I>,7<I>S</I>,8<I>S</I>,9<I>S</I>,13<I>Z</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>
(4S,7S,8S,9S,13Z,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>
(4S,7S,8S,9S,13Z,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>
(4S,7S,8S,9S,13Z,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-XWIMUJDOSA-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>
C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@H]([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>
5

> <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  32  8
1  33  8
11  19  5
10  2  5
24  28  5
13  3  5
31  32  8
7  31  8
7  33  8
9  17  6

$$$$