443688
  -OEChem-06191308332D

 38 42  0     1  0  0  0  0  0999 V2000
   10.6905    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495    2.0616    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9815    1.3028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8907    1.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7227    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4420    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4804   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015    2.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    3.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    3.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141    2.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    1.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -1.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    1.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -3.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -3.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 35  1  0  0  0  0
 16  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 15  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8QIAABYAAAEixAAAAHgAACAAADTzhmAcwDoMABgCAAiBCAACCCAAgIAAAiAAOjIgdNiKEsRukcCpmwBGPuAew0PIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKZMYBLUKAMPKM-XUXIUFHCSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
287.115758

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
287.31048

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C=C2C1N3CC2C4=CC5=C(C=C4C3)OCO5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.115758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
12  14  8
12  17  8
14  18  8
17  19  8
18  20  8
19  20  8
16  2  5
6  22  6
7  23  5

$$$$