5184
  -OEChem-06181322002D

 43 46  0     1  0  0  0  0  0999 V2000
    2.0000   -1.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803   -1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -1.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.5165    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0004   -1.3826    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9913    0.5834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7325   -0.3825    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4372   -1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533   -0.6084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1121   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2334    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9746    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    0.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    2.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522   -0.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6868   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -2.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8323    0.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482    2.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130    1.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
STECJAGHUSJQJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
303.147058

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.35294

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.147058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  1  3
15  16  3
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  3
9  10  3

$$$$