5760
  -OEChem-04262405362D

 43 45  0     1  0  0  0  0  0999 V2000
    5.5851   -0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -2.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.2082    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.5749    0.2597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8337    1.2256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3538   -0.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9738   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5971    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577   -0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030    1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678   -0.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    3.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    2.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6870   -3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9262   -3.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -2.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  1  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  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 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  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>
5760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCAACAAAkAAAIiAEICMgIJj6AtRiGMQAn4AGIqYeY2eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,3<I>S</I>)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,3S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPUCINDJVBIVPJ-PFSRBDOWSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
303.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
6  9  3
7  10  3
8  14  5

$$$$