15051759
  -OEChem-05231310042D

 54 57  0     1  0  0  0  0  0999 V2000
    5.6746    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5634    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    1.9803    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7438   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -0.2288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7037    0.1780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1524    1.0144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8082    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6342    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3221    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5752    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -0.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -3.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7762   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3450   -2.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231   -2.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9383   -1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312   -1.1796    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 39  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAi3S2ACCCAAlIgAgiAEObMkOZjLE9ZueeyjnxhnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O8/c1-3-15(25)23-13-7-22-12-5-10(8-24)6-14(30-16(26)4-2)17(12)11(9-29-19(21)27)20(28,31-22)18(13)23/h5-6,8,11,13,18,28H,3-4,7,9H2,1-2H3,(H2,21,27)

> <PUBCHEM_IUPAC_INCHIKEY>
TVNKDIGIUVAWEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
433.148515

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
433.41192

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

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

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.148515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
17  22  8
19  23  8
14  2  3
22  24  8
23  25  8
24  25  8
12  9  3

$$$$