15051743
  -OEChem-06181301132D

 57 60  0     1  0  0  0  0  0999 V2000
    5.2678    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8065    3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253   -0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    1.8032    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3370   -3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -0.4059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969    0.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    0.8373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.2074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2275    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7830    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -3.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500   -2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -1.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2664    3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713    3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2997    3.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
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 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 32 33  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAiXSWACCCAAlIgAgiAEObMkeZjLE9ZufOyjnxhnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O10/c1-9(25)24-15-7-23-14-5-12(19(28)30-4)6-16(32-10(2)26)17(14)13(8-31-20(22)29)21(34-23,18(15)24)33-11(3)27/h5-6,13,15,18H,7-8H2,1-4H3,(H2,22,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YTNHFTJBHQSURO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
477.138344

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O10

> <PUBCHEM_MOLECULAR_WEIGHT>
477.42142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C(=O)OC)N(C2)O3)COC(=O)N)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C(=O)OC)N(C2)O3)COC(=O)N)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.138344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  3
15  17  3
18  22  3
19  20  8
19  23  8
16  2  3
20  24  8
23  27  8
24  28  8
27  28  8

$$$$