49787748
  -OEChem-05221312042D

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    8.0622   -1.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -3.2820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0109   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   -4.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -4.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -3.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220   -2.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4406   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4860   -4.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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  8 22  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49787748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQBgAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHQQQAAAACAjFVgSz8ZPIEAikASZiZACC8alhCjgJmLQ4ZJiIYOLg2dGUJAhokALIyCcQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(5-ethyl-4-methyl-thiazol-2-yl)sulfanylmethyl]-4-(4-fluoro-1-piperidyl)-N-[(6-methyl-2-pyridyl)methyl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[(5-ethyl-4-methyl-2-thiazolyl)thio]methyl]-4-(4-fluoro-1-piperidinyl)-N-[(6-methyl-2-pyridinyl)methyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME>
6-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(4-fluoropiperidin-1-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[[(5-ethyl-4-methyl-thiazol-2-yl)thio]methyl]-4-(4-fluoropiperidino)-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30FN5S2/c1-4-22-17(3)28-24(32-22)31-15-20-12-21(30-10-8-18(25)9-11-30)13-23(29-20)26-14-19-7-5-6-16(2)27-19/h5-7,12-13,18H,4,8-11,14-15H2,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PCOWPILGHCPPAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
471.192666

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30FN5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.656903

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCC(CC3)F)NCC4=CC=CC(=N4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCC(CC3)F)NCC4=CC=CC(=N4)C)C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.192666

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <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  24  8
23  25  8
24  28  8
27  30  8
28  30  8
5  17  8
5  18  8
7  21  8
7  27  8
8  22  8
8  25  8

$$$$