70104229
  -OEChem-05032422192D

 29 31  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70104229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAABAAAAAABwAAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCAxAiAI2CC4ZJgIYOLAkZGUIAhglADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O/c18-13-9-16-14(12-7-3-4-8-15-12)10-5-1-2-6-11(10)17-13/h1-8H,9H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XXYUFPQOHIDEQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
237.090211983

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
237.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.090211983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  15  8
11  14  8
13  14  8
15  16  8
16  18  8
17  18  8
4  10  8
4  17  8
5  6  8
5  8  8
6  11  8
8  13  8

$$$$