56928188
  -OEChem-10101305032D

 46 48  0     1  0  0  0  0  0999 V2000
    2.0000   -3.7885    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    4.4605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -3.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.9964    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9128   -0.9521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1716    0.0138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3776   -2.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7448   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -2.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -2.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361   -1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5949   -0.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156   -0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -4.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -5.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510   -4.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  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 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  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 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  ISO  1   1 123
M  END
> <PUBCHEM_COMPOUND_CID>
56928188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAgAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHwAgAAAADSjDmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCEIAAmgACIiAeY2eOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3S,4S)-8-(3-fluoropropyl)-3-(4-iodanylphenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S)-8-(3-fluoropropyl)-3-(4-iodanylphenyl)-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16?,17+/m1/s1/i20-4

> <PUBCHEM_IUPAC_INCHIKEY>
HXWLAJVUJSVENX-PUMJCJFRSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
427.076871

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23FINO2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.284712

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C2CCC(N2CCCF)CC1C3=CC=C(C=C3)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H]1[C@H](CC2CCC1N2CCCF)C3=CC=C(C=C3)[123I]

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.076871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  20  8
18  21  8
20  22  8
21  22  8
6  10  3
7  12  3
8  15  5
9  14  5

$$$$