54576973
  -OEChem-05102423032D

 69 73  0     1  0  0  0  0  0999 V2000
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    7.1479   -1.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4264   -1.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    1.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8120   -0.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3589    1.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8222    0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0995    1.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1049    0.6317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2702   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3269    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5640   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659   -0.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3715   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7910   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6659    1.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9083    2.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -0.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4540    0.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -2.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
 15  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 14  2  0  0  0  0
 25  4  1  1  0  0  0
  4 68  1  0  0  0  0
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 19 50  1  0  0  0  0
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 21 53  1  0  0  0  0
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 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  1  0  0  0  0
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 27 58  1  0  0  0  0
 28 33  2  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54576973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
909

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAEgAAAWAAAAAwYAAABIAAAFgBAAAAHgAQCAAAD3zhmAYyAILABgCIAqFSEAICAAAgAAAIiIFIAIgINDaAkRGGcAAm9gCImAf+/P/PgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-2,5-dihydroxy-5,7,14,15-tetramethyl-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>E</I>,5<I>R</I>,7<I>S</I>,9<I>E</I>,11<I>R</I>,12<I>S</I>,14<I>R</I>,15<I>S</I>,16<I>R</I>,17<I>S</I>)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.0<SUP>1,16</SUP>.0<SUP>12,14</SUP>]nonadeca-3,9-diene-6,19-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-5,7,14,15-tetramethyl-2,5-bis(oxidanyl)-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)22-20(15-18-10-6-5-7-11-18)29-25(32)28(19,22)21(30)13-14-26(3,33)23(16)31/h5-8,10-14,16-17,19-22,24,30,33H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,17-,19-,20-,21+,22-,24-,26+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RERIIFVZOREWKX-KXBHCPQFSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
465.25152322

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
465.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1=O)(C)O)O)C(=O)NC4CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]4CC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.25152322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
10  36  6
11  17  5
12  38  6
13  19  6
15  2  6
22  27  8
22  28  8
26  31  5
27  32  8
28  33  8
32  34  8
33  34  8
25  4  5
7  16  5
8  14  5
9  35  5

$$$$