44622865
  -OEChem-06181322142D

 57 60  0     0  0  0  0  0  0999 V2000
    5.8500    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6442   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5092   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    3.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    2.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1811   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  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 26  2  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 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 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  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
 30 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>
44622865

> <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+AAAHwQQAAAADAjl3ga/8ZPIFAikAzZnZACC8alxCjgJ2LQ4ZJiKYOLg2dGXJAhokALYyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AEGMAILTRRKDCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
459.156281

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FN5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.603143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)CNC2=NC=C(C(=C2)N3CCOCC3)CSC4=NC(=C(S4)C)CF

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)CNC2=NC=C(C(=C2)N3CCOCC3)CSC4=NC(=C(S4)C)CF

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.156281

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  19  8
16  18  8
2  22  8
2  25  8
21  23  8
23  27  8
24  25  8
26  28  8
27  28  8
6  18  8
6  19  8
8  21  8
8  26  8
9  22  8
9  24  8

$$$$