105056
  -OEChem-04262421422D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0000   -1.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -2.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    2.2082    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8088    0.2597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0676    1.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5878   -0.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7588   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0344    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -0.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    2.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017   -0.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    3.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    2.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -1.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -3.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -3.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  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 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHwAAAAAADSjBmA4yCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCEIAAmgACIiAeY2eOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUSLQENMLDRCTO-YJNKXOJESA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
277.14780704

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.33

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.14780704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  21  5
6  22  6
7  14  5
8  12  5

$$$$