25559791
  -OEChem-05112413172D

 29 31  0     0  0  0  0  0  0999 V2000
    4.3211   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -2.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    0.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25559791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAAAAAADAjBngQ8wJMIEACoAzV3VACCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYiIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indolin-1-yl(2-pyridyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroindol-1-yl(2-pyridinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroindol-1-yl(pyridin-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroindol-1-yl(pyridin-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroindol-1-yl(pyridin-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indolin-1-yl(2-pyridyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O/c17-14(12-6-3-4-9-15-12)16-10-8-11-5-1-2-7-13(11)16/h1-7,9H,8,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
NBDXKODRCDMRSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
224.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
224.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.094963011

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$