70680616
  -OEChem-04192420312D

 60 63  0     0  0  0  0  0  0999 V2000
    8.0622   -1.2875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -2.7820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -1.1058    0.0000 F  -1  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -4.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -2.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -4.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654   -5.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   -5.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
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  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 25 49  1  0  0  0  0
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 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
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 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  ISO  1   3  18
M  END
> <PUBCHEM_COMPOUND_CID>
70680616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBgAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHwQQAAAACAjl1gaz8ZPIFAikASZiZACC8alhCjgJmLQ4ZJiKYOLg2dGXJAhokALYyCcQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[5-ethyl-4-((18F)fluoranylmethyl)thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[[5-ethyl-4-((18F)fluoranylmethyl)-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[5-ethyl-4-((<SUP>18</SUP>F)fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
6-[[5-ethyl-4-((18F)fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[5-ethyl-4-((18F)fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[[[5-ethyl-4-((18F)fluoranylmethyl)thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28FN5OS2/c1-3-21-20(13-24)28-23(32-21)31-15-18-11-19(29-7-9-30-10-8-29)12-22(27-18)25-14-17-6-4-5-16(2)26-17/h4-6,11-12H,3,7-10,13-15H2,1-2H3,(H,25,27)/i24-1

> <PUBCHEM_IUPAC_INCHIKEY>
OJWQJNHSFUJYHV-MIGPCILRSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
472.174465

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28FN5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)C[18F]

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.174465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  8
14  16  8
15  17  8
16  18  8
2  22  8
2  23  8
21  26  8
23  24  8
26  30  8
27  31  8
30  31  8
6  17  8
6  18  8
8  22  8
8  24  8
9  21  8
9  27  8

$$$$