65034
  -OEChem-04182419092D

 46 48  0     1  0  0  0  0  0999 V2000
    5.5851   -0.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -1.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.4430    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.5749    0.4944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8337    1.4603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3538   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9738   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5971    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030    1.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -0.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678   -0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276    1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    1.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    3.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    3.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    2.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -2.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1150   -3.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -3.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7370   -3.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -2.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.7494    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 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  1  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  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 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCAACAAAkAAAIiAEICMgIJj6AtRiGMQAn4AGIqYeY2eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (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 ethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (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 ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NMPOSNRHZIWLLL-SSHXOBKSSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
317.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  9  3
7  10  3
8  14  5

$$$$