16222096
  -OEChem-05142412302D

 51 54  0     1  0  0  0  0  0999 V2000
   12.1847    2.8057    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.1943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -2.1943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    2.8057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    0.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.1426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1566   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866    2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187    2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -2.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -1.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -2.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -2.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -2.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -2.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837    1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526    3.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8556    0.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  1  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16222096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAgAAAAAAAAAAAABYAAAAAAA8YIAAAAAAAAABQAAAHwAwCAAADGzDmAwwwIPAAgCIAiVSUACCAAAlAgAIiIEIZMgKIHrA1ZGEYYhklgDYyceYyECOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2<I>S</I>)-piperidin-2-yl]azetidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BSMCAPRUBJMWDF-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
531.06306

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3IN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
531.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.06306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  31  5
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$