52950232
  -OEChem-05201318072D

 45 48  0     1  0  0  0  0  0999 V2000
    7.3802    4.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    9.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    8.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    8.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    9.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    6.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    8.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1178    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    8.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    5.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    5.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    9.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    6.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    5.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    6.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    6.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    7.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    9.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    9.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    6.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    5.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    6.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    7.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    4.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9  3  1  1  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 44  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
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 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 18 23  1  0  0  0  0
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 18 33  1  0  0  0  0
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 19 35  1  0  0  0  0
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 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>
52950232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O5.ClH/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;1H/t20-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSBPXGSLAKKPEU-BDQAORGHSA-N

> <PUBCHEM_EXACT_MASS>
400.082599

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
400.81238

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

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

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.082599

> <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
21  22  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  3  5
7  11  8
7  17  8
8  16  8
8  24  8

$$$$