6440180
  -OEChem-05052421002D

 44 46  0     1  0  0  0  0  0999 V2000
    7.3310    4.3733    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057   -3.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -3.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    0.9092    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8088   -1.0394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0676   -0.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5878   -1.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7588   -1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0344   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -4.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -2.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -1.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -0.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -2.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017   -1.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606   -0.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    2.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -3.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    3.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -4.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -4.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -4.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  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 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  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
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAgAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHwAgAAAADSjDmA4yCIMABACIAiDSCACCAAAgAAAIiAEIAIgIIDqAkRCEIAAmgACIiAeY2eOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(E)-3-iodoprop-2-enyl]-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-[(<I>E</I>)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTQLIPQFXVKRKJ-UNSMHXHVSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
429.06010

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FINO2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C2CCC(N2CC=CI)CC1C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C/I)C[C@@H]1C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.06010

> <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>
1

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  22  8
20  22  8
6  24  5
7  25  6
8  15  5
9  14  5

$$$$