15051716
  -OEChem-05231306402D

 48 51  0     1  0  0  0  0  0999 V2000
    5.2678    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    1.9803    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3370   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -0.2288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969    0.1780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    1.0144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2275    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAi3S2ACCCAAlIgAgiAEObMkOZjLE9ZueeyjnxhnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O8/c1-8(23)21-13-5-20-12-3-10(6-22)4-14(28-9(2)24)15(12)11(7-27-17(19)25)18(26,29-20)16(13)21/h3-4,6,11,13,16,26H,5,7H2,1-2H3,(H2,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KRFWXYCLLUAWOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
405.117215

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
405.35876

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

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

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.117215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  15  3
16  20  3
17  18  8
17  21  8
18  22  8
14  2  3
21  24  8
22  25  8
24  25  8
12  9  3

$$$$