126112
  -OEChem-04252400492D

 43 45  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   -2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -2.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    1.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368    2.2384    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5146    0.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7734    1.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2935   -0.5758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9135   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -0.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5368    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -0.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186   -0.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075   -0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    1.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    0.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0737    3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268    3.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -3.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -3.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -3.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -1.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
 13  2  1  1  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  1  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  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 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHwAAAAAADTzhmA4yCIMABACIAiDSCAACAAAkAAAIiAEICMgIJj6AtRiGMQAn4AGIqYeY2eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3S,5S)-3-[(4-fluorophenyl)-oxomethoxy]-8-methyl-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-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2R,3S,5S)-3-(4-fluorophenyl)carbonyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JRPRINGETIYVSV-LJISPDSOSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
321.13763628

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
321.34

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.13763628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
18  19  8
18  20  8
19  21  8
13  2  5
20  22  8
21  23  8
22  23  8
7  24  5
8  25  6
9  15  5

$$$$