4789473
  -OEChem-06192423172D

 25 26  0     0  0  0  0  0  0999 V2000
    2.8660    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4789473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQAAAADAjBngQ8wPLIEAC4BzV3VACCgCAxAiAI2CE4ZJgIoOLA0dGEJAhglADIyAcQgIAOAAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-(5-quinolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-(5-quinolinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-quinolin-5-ylacetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-quinolin-5-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-quinolin-5-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-(5-quinolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N3O/c13-7-6-12(16)15-11-5-1-4-10-9(11)3-2-8-14-10/h1-5,8H,6H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
MGRAYVOAHKUDQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
211.074561919

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
211.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC=N2)C(=C1)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC=N2)C(=C1)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.074561919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
12  14  8
3  14  8
3  7  8
5  6  8
5  7  8
5  9  8
6  8  8
7  10  8
8  11  8
9  12  8

$$$$
