129095
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 28 30  0     0  0  0  0  0  0999 V2000
   -1.6663    2.9823    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3942    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    2.2364   -3.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.2571    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.6292    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.4833    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.8245    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    2.6606   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.4423    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.7622    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -0.8366    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -1.9333    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    3.8108   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.8895   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    4.1431   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.3229   -3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    3.1482    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.7161    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.5534   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    1.2950    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -2.6230   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237   -0.9839    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -2.9304    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    4.4326   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.9920   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    5.0317   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    3.5748   -4.9946 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

$$$$