5760
  -OEChem-05221300162D

 43 45  0     1  0  0  0  0  0999 V2000
    5.4641   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    2.2955    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.7788    0.3469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0376    1.3129    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2437   -0.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6108   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8010    3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    0.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987   -0.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021   -0.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609    0.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    0.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380    3.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    3.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395   -3.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170   -3.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2995    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 (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3S,4R)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-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>
303.147058

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.35294

> <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>
303.147058

> <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>
1

> <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  23  3
7  24  3
8  14  5

$$$$