44622866
  -OEChem-04262417002D

 60 63  0     0  0  0  0  0  0999 V2000
    5.8500    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.4945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    4.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    4.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    3.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2921   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  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 45  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  2  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  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  END
> <PUBCHEM_COMPOUND_CID>
44622866

> <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+AAAHwQQAAAADAjl3ga/8ZPIFAikAzZnZACC8alxCjgJ2LQ4ZJiKYOLg2dGXJAhokALYyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HSYGEXQKYHXBPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
473.17193104

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28FN5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.17193104

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  19  8
16  18  8
2  21  8
2  23  8
22  26  8
23  24  8
26  30  8
29  31  8
30  31  8
6  18  8
6  19  8
8  21  8
8  24  8
9  22  8
9  29  8

$$$$