14854591
  -OEChem-05221317382D

 48 51  0     1  0  0  0  0  0999 V2000
    4.1188    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.9803    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1879   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -0.2288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1479    0.1780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5966    1.0144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2524    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0784    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2041   -1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -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 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  2  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 32  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  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>
14854591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoLQBACIAizS2ACCCAAlIgAgiIEObMkeZjLE9ZufOyjn0Bnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
ILGNFLLZTLXTCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
405.117215

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
405.35876

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
156

> <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  19  3
17  18  8
17  20  8
18  21  8
14  2  3
20  23  8
21  24  8
23  24  8
12  9  3

$$$$