1006298
  -OEChem-05122414362D

 46 49  0     0  0  0  0  0  0999 V2000
    8.1424   -1.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -2.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    2.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360   -2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8460   -1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1006298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcBAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADAiB3hgwwdLIEAisAyVyVACD0KBlCjgImDUwZNgIIHrg1dGEJYxglADoyUcYicCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-(2-fluorophenyl)-6-(phenylmethyl)-4-(trifluoromethyl)-2-thieno[2,3-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-6-benzyl-<I>N</I>-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-(2-fluorophenyl)-6-(phenylmethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18(27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BLZICZKXDZKEKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
445.08719593

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15F4N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
445.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=CC(=C3C(=C(SC3=N2)C(=O)NC4=CC=CC=C4F)N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=CC(=C3C(=C(SC3=N2)C(=O)NC4=CC=CC=C4F)N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.08719593

> <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>
1  12  8
1  17  8
10  11  8
10  12  8
10  14  8
11  15  8
13  15  8
14  17  8
19  21  8
19  22  8
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
7  12  8
7  13  8

$$$$