34231
  -OEChem-05092407412D

 75 78  0     1  0  0  0  0  0999 V2000
    8.0052    2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    4.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    1.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    5.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013    1.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -3.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9334    2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -5.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    2.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    2.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -1.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7372    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4978   -0.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1391    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496   -2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -3.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0673    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331   -4.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    4.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0673    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260   -5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -1.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    0.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380    1.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -0.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    3.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -1.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -3.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    2.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013    4.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320   -4.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    4.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865   -5.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    6.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7382    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -4.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4703    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -6.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 34  1  0  0  0  0
 10 70  1  0  0  0  0
 11 35  1  0  0  0  0
 11 71  1  0  0  0  0
 12 36  1  0  0  0  0
 12 72  1  0  0  0  0
 13 40  1  0  0  0  0
 13 73  1  0  0  0  0
 14 41  1  0  0  0  0
 14 74  1  0  0  0  0
 15 42  1  0  0  0  0
 15 75  1  0  0  0  0
 19 16  1  1  0  0  0
 16 28  1  0  0  0  0
 16 58  1  0  0  0  0
 20 17  1  1  0  0  0
 17 29  1  0  0  0  0
 17 59  1  0  0  0  0
 21 18  1  1  0  0  0
 18 30  1  0  0  0  0
 18 60  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 35  2  0  0  0  0
 32 38  1  0  0  0  0
 33 36  2  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  2  0  0  0  0
 37 61  1  0  0  0  0
 38 44  2  0  0  0  0
 38 62  1  0  0  0  0
 39 45  2  0  0  0  0
 39 63  1  0  0  0  0
 40 46  2  0  0  0  0
 41 47  2  0  0  0  0
 42 48  2  0  0  0  0
 43 46  1  0  0  0  0
 43 64  1  0  0  0  0
 44 47  1  0  0  0  0
 44 65  1  0  0  0  0
 45 48  1  0  0  0  0
 45 66  1  0  0  0  0
 46 67  1  0  0  0  0
 47 68  1  0  0  0  0
 48 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADCzhmAYwDoLABgCIAiHSGACCAAAkIAAIiIGOjMgLJjaClTOHcUln9hGZmYe6yDCOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3S,7S,11S)-7,11-bis[[(2,3-dihydroxyphenyl)-oxomethyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>S</I>,7<I>S</I>,11<I>S</I>)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3S,7S,11S)-7,11-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]-2,6,10-tris(oxidanylidene)-1,5,9-trioxacyclododec-3-yl]-2,3-bis(oxidanyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-triketo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SERBHKJMVBATSJ-BZSNNMDCSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
669.14421716

> <PUBCHEM_MOLECULAR_FORMULA>
C30H27N3O15

> <PUBCHEM_MOLECULAR_WEIGHT>
669.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
288

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
669.14421716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  16  5
20  17  5
21  18  5
31  34  8
31  37  8
32  35  8
32  38  8
33  36  8
33  39  8
34  40  8
35  41  8
36  42  8
37  43  8
38  44  8
39  45  8
40  46  8
41  47  8
42  48  8
43  46  8
44  47  8
45  48  8

$$$$