68791137
  -OEChem-04162402132D

 39 43  0     0  0  0  0  0  0999 V2000
    5.5060    0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -0.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -1.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2286    2.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5643    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  3  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68791137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAjBngQ90PbrEACqAzV3dACShCkxAqAZ+SE4ZNiIKLLA3dGEpAhonALIyacciMCOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylene]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[3-(5-pyrimidinyl)-1H-indazol-6-yl]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3-pyrimidin-5-yl-1<I>H</I>-indazol-6-yl)methylidene]-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[3-(5-pyrimidyl)-1H-indazol-6-yl]methylene]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13N5O/c26-20-16(14-3-1-2-4-17(14)23-20)7-12-5-6-15-18(8-12)24-25-19(15)13-9-21-11-22-10-13/h1-11H,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VSKMRDJENJTWSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
339.11201006

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
339.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.11201006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
11  18  8
12  20  8
16  18  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
3  10  8
3  4  8
4  15  8
5  24  8
5  26  8
6  25  8
6  26  8
7  13  1
8  10  8
8  15  8
8  16  8
9  12  8
9  19  8

$$$$