11728600
  -OEChem-05251306442D

 48 51  0     1  0  0  0  0  0999 V2000
    4.5373    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631   -1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.8032    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6065   -3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5664    0.0008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0151    0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6709    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -0.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4969    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0525    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -0.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    1.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909   -1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7968    0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677   -0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605   -0.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -3.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4408    3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5692    3.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
 11  8  1  1  0  0  0
 12  8  1  1  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  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
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  6  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11728600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoLQBACIAiTSWACCCAAlIgAgiIEObMkeZjLE9ZudMShn0BnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O7/c1-23-12-5-8(15(21)24-2)4-11-13(12)9(7-26-16(18)22)17(25-3)14-10(19-14)6-20(11)27-17/h4-5,9-10,14,19H,6-7H2,1-3H3,(H2,18,22)/t9-,10-,14-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZGCXOINBLNVLE-VVALLAICSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
379.13795

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
379.36454

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC)COC(=O)N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1[C@@H]([C@@]3([C@@H]4[C@@H](N4)CN2O3)OC)COC(=O)N)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.13795

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
15  18  6
16  17  8
16  19  8
17  20  8
19  22  8
13  2  5
20  23  8
22  23  8
11  8  5
12  8  5

$$$$