6450551
  -OEChem-05251317212D

 46 49  0     0  0  0  0  0  0999 V2000
    5.1350   -1.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629   -0.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    2.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -2.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825    0.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717    2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -4.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079    4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931    4.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6450551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgQYAAAADAjB3gQ+wfLrEAiqAzV3VACShCA1CjAY+bk4ZNgIIPLg1dGEpQxgmgDoyYcYiICOEAAAACAGAAAgAAAAQAwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]sulfanyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-2-[[3-[(E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]thio]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
RITAVMQDGBJQJZ-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
386.120132

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
386.46952

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.120132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  13  8
12  13  8
14  16  8
14  17  8
16  19  8
17  20  8
19  22  8
20  22  8
23  24  8
24  25  8
25  28  8
27  28  8
3  4  8
3  8  8
4  9  8
6  23  8
6  27  8
7  12  8
7  8  8
7  9  8
8  10  8

$$$$