15051753
  -OEChem-05191313392D

 47 50  0     1  0  0  0  0  0999 V2000
    4.1188    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574    3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.8032    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1879   -3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -0.4059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1479    0.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5966    0.8373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2524    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -0.2074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0784    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -3.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173    3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223    3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1506    3.8148    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 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  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 19  1  0  0  0  0
 16 34  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 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 38  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
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoLQBgCIAiTSWACCAAAlIgAgiIEObMkaZjLC9ZufcQhn0Bnc+Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O8/c1-7(21)27-17-9(6-26-16(18)24)13-11(20(28-17)5-10-14(17)19-10)3-8(4-12(13)22)15(23)25-2/h3-4,9-10,14,19,22H,5-6H2,1-2H3,(H2,18,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HLLYDEPTRNWHNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
393.117215

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
393.34806

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.117215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12

> <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  24  8
21  23  8
23  24  8
12  9  3

$$$$