71183
  -OEChem-10191521262D

 47 50  0     1  0  0  0  0  0999 V2000
    2.0000   -1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    0.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7325   -0.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9913    0.5191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0004   -1.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5004   -0.5808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4372   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533   -0.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1121   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2334    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087    1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9746    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    1.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -1.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    0.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    2.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    3.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    2.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581   -2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6868   -0.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8323    0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482    2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130    1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZCOQTDXKCNBEE-XJMZPCNVSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
318.170533

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
318.38746

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.170533

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
9  1  5
16  17  5
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  24  5
7  25  6

$$$$