129095
  -OEChem-10101305022D

 28 30  0     0  0  0  0  0  0999 V2000
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAYAAAADAjBmgQ8wJJqEACoAjV3VACChCA1AiAa+CE4ZNgIIPrA1ZGEIYhglgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-pyridylmethyl)-1H-indazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-pyridinylmethyl)-1H-indazol-3-one

> <PUBCHEM_IUPAC_NAME>
2-(pyridin-3-ylmethyl)-1H-indazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyridin-3-ylmethyl)-1H-indazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-pyridylmethyl)indazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O/c17-13-11-5-1-2-6-12(11)15-16(13)9-10-4-3-7-14-8-10/h1-8,15H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
SKZAIZCDZYPCRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
225.090212

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
225.24594

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(N2)CC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(N2)CC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.090212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
14  16  8
16  17  8
2  3  8
2  8  8
3  7  8
4  15  8
4  17  8
6  10  8
6  7  8
6  8  8
7  11  8
9  14  8
9  15  8

$$$$