672920
  -OEChem-09292123572D

 39 41  0     1  0  0  0  0  0999 V2000
    6.0401   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325   -1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298    0.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2886    1.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4288    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098   -0.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    2.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2338   -0.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0227   -0.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2816    0.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    1.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    3.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -3.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    0.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
672920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAQCAAADDzhmAYyDoLABgCIAiDSCAACCAAkIAAIiIEOiMgNJjKGtRqGcSMm0BGLuYfa7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzoic acid [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,5<I>S</I>)-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxy-4-oxidanyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzoic acid [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12?

> <PUBCHEM_IUPAC_INCHIKEY>
GWWGRYGNRKFSSX-FOSCPWQOSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
277.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
277.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)OC2CC3CCC(C2)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3)O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  21  5
7  22  6

$$$$
