49787212
  -OEChem-05181313522D

 61 65  0     0  0  0  0  0  0999 V2000
    9.0327   -2.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -1.0131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131   -4.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052   -3.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -5.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -4.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   -3.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 53  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
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 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49787212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBgAAAAAAAAAAAAGAAAAWAAAAAsWLAAAAAAAAAB+AAAHwQQAAAADQjl1gaz8ZPIFAikASZiZACC8alhCjgJmLQ4ZJiKYOLg2dGXJAhokALYyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28FN5OS2/c1-16-3-2-4-18(27-16)14-26-22-12-20(30-7-9-31-10-8-30)11-19(28-22)15-32-24-29-21(13-25)23(33-24)17-5-6-17/h2-4,11-12,17H,5-10,13-15H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UVODWQBIRAXBMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
485.171931

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28FN5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.640423

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.171931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  13  8
1  15  8
13  14  8
19  24  8
19  25  8
23  24  8
25  26  8
28  29  8
29  31  8
30  32  8
31  32  8
5  14  8
5  15  8
7  23  8
7  26  8
9  28  8
9  30  8

$$$$