53239973
  -OEChem-04252401512D

 36 39  0     0  0  0  0  0  0999 V2000
    6.2619   -2.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    3.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    4.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626    2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    4.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  3  0  0  0
  9 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgAYAAAADAjBmAQ10IbIEACqAiVXdACSBCsxgoAdyIEIZMiIKDLAnZGEIAholALIyOcciICOAACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(1,2,4-triazol-1-yl)anilino]methylene]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[[4-(1,2,4-triazol-1-yl)phenyl]amino]methylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(1,2,4-triazol-1-yl)anilino]methylene]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N5O/c23-17-15(14-3-1-2-4-16(14)21-17)9-19-12-5-7-13(8-6-12)22-11-18-10-20-22/h1-11,19H,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KMHXVUCYJPXSIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
303.11201006

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
303.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)N4C=NC=N4)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)N4C=NC=N4)C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.11201006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  15  8
13  16  8
14  18  8
14  19  8
15  16  8
17  20  8
17  21  8
18  20  8
19  21  8
4  22  8
4  5  8
5  23  8
6  22  8
6  23  8
7  12  8
7  9  8
8  11  1
9  13  8

$$$$