56642888
  -OEChem-05122413072D

 32 33  0     0  0  0  0  0  0999 V2000
    4.3260    2.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461    1.7958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    3.0559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    1.1538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYBAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHwQYAAAADAjB3hQ/gZJqEAisAzd3dACS8KB1Cjga2DU4ZNgIIPrg0ZGEIYhgiADoyUYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-[amino(3-pyridyl)methylene]amino]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-[amino(3-pyridinyl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-[amino(pyridin-3-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-[amino(pyridin-3-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-[azanyl(pyridin-3-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-[amino(3-pyridyl)methylene]amino]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-3-2-4-17-5-7/h2-5H,1H3,(H2,16,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
JNLRHJSRCGDGQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
329.05581562

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10F3N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
329.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(S1)C(=O)NN=C(C2=CN=CC=C2)N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(S1)C(=O)N/N=C(/C2=CN=CC=C2)\N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.05581562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
10  20  8
10  22  8
11  12  8
17  19  8
17  20  8
19  21  8
21  22  8
6  11  8
6  13  8

$$$$