49791358
  -OEChem-04192414082D

 54 57  0     1  0  0  0  0  0999 V2000
   10.0331    0.3362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    0.9589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.0301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9793    0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4677    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -1.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   -1.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3337    0.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -0.4265    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9726    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8696   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8696    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1998    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4677    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0658    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1485   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6485    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248   -0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    0.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017    0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -1.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    1.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -1.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -1.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327    0.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5983    1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012    1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    1.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3337   -0.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1386   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7096   -1.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4006   -1.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 29  2  0  0  0  0
  7 12  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 50  1  0  0  0  0
 11 24  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAAB/AAAHwQQAAAADCzl3ha9tZLIFEisA7939ACC+Kl1KjkJ2LW+bNiOZvrk/buXOajs1hPY6eeYkcIOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2-yl]amino]-N-(2-furylmethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-thiazolyl]amino]-N-(2-furanylmethyl)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-<I>N</I>-(furan-2-ylmethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[4-[1-azanyl-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2-yl]amino]-N-(2-furfuryl)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20F3N5O2S/c24-23(25,26)16-6-3-14(4-7-16)10-18(27)19-13-34-22(30-19)31-20-8-5-15(11-28-20)21(32)29-12-17-2-1-9-33-17/h1-9,11,13,18H,10,12,27H2,(H,29,32)(H,28,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HTHHJFSWGBGAQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
487.12898056

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20F3N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)NC3=NC(=CS3)C(CC4=CC=C(C=C4)C(F)(F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)NC3=NC(=CS3)C(CC4=CC=C(C=C4)C(F)(F)F)N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.12898056

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  18  8
1  22  8
11  24  8
11  30  8
14  16  8
14  17  8
15  18  8
16  20  8
17  21  8
19  20  8
19  21  8
24  26  8
25  28  8
25  30  8
26  28  8
31  32  8
32  33  8
33  34  8
5  31  8
5  34  8
12  7  3
8  15  8
8  22  8

$$$$