121477750
  -OEChem-08092309032D

 55 60  0     1  0  0  0  0  0999 V2000
    4.7945   -2.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -3.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1909   -2.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347   -0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    4.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6607   -2.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7947   -0.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9287   -1.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5268   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5268   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706    3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962   -3.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -2.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135   -3.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894    1.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894    2.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132    3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    4.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030    5.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 11  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 45  1  0  0  0  0
 15  3  1  6  0  0  0
  3 46  1  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 32  1  0  0  0  0
  7 52  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  1  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  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 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  3  0  0  0  0
 21 28  3  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 35 51  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121477750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAA8YMEABYAAAADxQAAAHgAQCAAADHzhmAYyxoLABgDIEqRSQAiCCAAlIAAIiIEOzMgPNj7GtJuHcetn4BHb+cf//PfO4EADQAAaQADAgAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,17S,20Z,24R,26R)-4,11,24-trihydroxy-26-[(1R)-1-hydroxyethyl]-10-methoxy-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,17S,20Z,24R,26R)-4,11,24-trihydroxy-26-[(1R)-1-hydroxyethyl]-10-methoxy-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,17<I>S</I>,20<I>Z</I>,24<I>R</I>,26<I>R</I>)-4,11,24-trihydroxy-26-[(1<I>R</I>)-1-hydroxyethyl]-10-methoxy-25-oxa-16-azahexacyclo[15.7.2.0<SUP>1,26</SUP>.0<SUP>2,15</SUP>.0<SUP>5,14</SUP>.0<SUP>7,12</SUP>]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione

> <PUBCHEM_IUPAC_NAME>
(1S,17S,20Z,24R,26R)-4,11,24-trihydroxy-26-[(1R)-1-hydroxyethyl]-10-methoxy-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,17S,20Z,24R,26R)-10-methoxy-4,11,24-tris(oxidanyl)-26-[(1R)-1-oxidanylethyl]-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,17S,20Z,24R,26R)-4,11,24-trihydroxy-26-[(1R)-1-hydroxyethyl]-10-methoxy-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJOMZYYFFHCVSQ-UBZKRVARSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
485.11106656

> <PUBCHEM_MOLECULAR_FORMULA>
C27H19NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C12C3C#CC=CC#CC(C1(O2)C4=CC(=C5C(=C4N3)C(=O)C6=C(C5=O)C=CC(=C6O)OC)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)C4=CC(=C5C(=C4N3)C(=O)C6=C(C5=O)C=CC(=C6O)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.11106656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  1  5
11  1  5
12  37  5
14  16  8
14  18  8
16  19  8
18  23  8
19  22  8
13  2  5
22  23  8
27  29  8
27  32  8
29  33  8
15  3  6
32  34  8
33  35  8
34  35  8

$$$$
