21117183
  -OEChem-05211304042D

 46 49  0     1  0  0  0  0  0999 V2000
    6.2563    9.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    8.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    8.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    9.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    6.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    8.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2404    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    8.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    5.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    5.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    9.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    6.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    5.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    6.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    6.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    7.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    9.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    9.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    4.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    6.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    5.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    6.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541    7.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  9  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21117183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O5.H2O/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;/h3-7,23,26H,2,8-9H2,1H3;1H2/t20-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPGZCXPBPNMXNT-BDQAORGHSA-N

> <PUBCHEM_EXACT_MASS>
382.116486

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
382.36672

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.116486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  14  8
12  17  8
15  16  8
15  21  8
9  2  5
21  22  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  11  8
7  17  8
8  16  8
8  24  8

$$$$