11350583
  -OEChem-05251314362D

 61 66  0     1  0  0  0  0  0999 V2000
    4.8036   -2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -2.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.4258    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9179   -1.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8188   -0.5667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8110    0.1762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6071   -1.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4179    1.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7819   -1.9853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0169   -0.5667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0414    0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5730   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -2.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5917   -2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1217   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -2.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -3.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391   -2.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    1.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355   -3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    1.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009    1.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    2.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    0.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    1.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7467   -2.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154   -2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4968   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 27  1  0  0  0  0
 17  3  1  6  0  0  0
  3 50  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 60  1  0  0  0  0
  6 29  1  0  0  0  0
  6 61  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  6  0  0  0
 13 18  1  0  0  0  0
 13 34  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11350583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAaIAAAA8YMEAB4gWAEjBAAAAHgAACAAADzzhmAYyBoMABgCAAiBCAAACAAAgIAAAiAAOiIgJNiKCkROGcAEnwBGJmAfw8P8PoAABAAAQQADQAAaQADSAAaEADQAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO6/c1-4-24-9-22(10-28-2)16(27)7-17-23-13(8-30-17)11-5-14(25)15(26)6-12(11)18(21(23)24)19(29-3)20(22)23/h5-6,13,16-21,25-27H,4,7-10H2,1-3H3/t13-,16-,17+,18+,19+,20-,21?,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSYPXDKDFAMFCO-NRRXOSTESA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
417.215138

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
417.49534

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)O)OC)O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C6=CC(=C(C=C6[C@H]5CO3)O)O)OC)O)COC

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.215138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
31

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  22  5
12  33  6
13  34  5
14  35  5
19  21  8
19  24  8
15  2  6
21  25  8
24  28  8
25  29  8
28  29  8
17  3  6
10  7  3
8  10  6
9  31  5

$$$$