644007
  -OEChem-05092419162D

 40 42  0     1  0  0  0  0  0999 V2000
    5.5851   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -1.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    0.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8337    1.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3538   -0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9738   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3888   -1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3549   -0.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678   -0.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    0.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276    1.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -2.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -2.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  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  9  1  0  0  0  0
  6 22  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAQAAAADTzhmAYyCILABACIAiDSCAACAAAkAAAIiIEICMgIJj6AtRiGMQAn8AGIqYeY2eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2R,3S,5S)-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYDBLCSLKNTEJL-RFQIPJPRSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
289.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
289.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.13140809

> <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>
12  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  22  5
7  23  6
8  13  5

$$$$