45487447
  -OEChem-04262421032D

 57 60  0     0  0  0  0  0  0999 V2000
    8.0622   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -2.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -1.3183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   -4.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -4.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -3.8638    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 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45487447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBgAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHwQQAAAACAjl1gaz8ZPIFAikASZiZACC8alhCjgJmLQ4ZJiKYOLg2dGXJAhokALYyCcQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[[4-(fluoromethyl)-5-methyl-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26FN5OS2/c1-15-4-3-5-17(25-15)13-24-21-11-19(28-6-8-29-9-7-28)10-18(26-21)14-30-22-27-20(12-23)16(2)31-22/h3-5,10-11H,6-9,12-14H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BHHGCAUKPABREW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
459.15628098

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FN5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.15628098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-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  26  8
21  23  8
23  27  8
24  28  8
25  26  8
27  28  8
6  17  8
6  18  8
8  21  8
8  24  8
9  22  8
9  25  8

$$$$