7047
  DSViewer          3D                             0

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4807   -1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  1
    3.7197    0.6503    0.0002 C   0  0  0  0  0  0  0  0  0  2
    3.7064   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  3
    4.8726    1.3162    0.0002 C   0  0  0  0  0  0  0  0  0  4
    2.4550    1.3531    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.8518   -1.4793   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    6.1372    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  7
    6.1275   -0.7564   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    1.3296    0.6419    0.0004 C   0  0  0  0  0  0  0  0  0  9
    1.3751   -0.8370    0.0002 C   0  0  0  0  0  0  0  0  0 10
    4.8756    2.4062    0.0004 H   0  0  0  0  0  0  0  0  0 11
    2.4243    2.4427    0.0005 H   0  0  0  0  0  0  0  0  0 12
    4.8411   -2.5692   -0.0002 H   0  0  0  0  0  0  0  0  0 13
    7.0847    1.1151    0.0000 H   0  0  0  0  0  0  0  0  0 14
    7.0672   -1.3086   -0.0002 H   0  0  0  0  0  0  0  0  0 15
    0.3669    1.1531    0.0005 H   0  0  0  0  0  0  0  0  0 16
    0.4396   -1.3963    0.0002 H   0  0  0  0  0  0  0  0  0 17
  1  3  1  0  0  0
  1 10  2  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  2  5  1  0  0  0
  3  6  2  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  5  9  2  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADAjBHgQ8wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
quinoline

> <PUBCHEM_IUPAC_NAME>
quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

> <PUBCHEM_IUPAC_INCHIKEY>
SMWDFEZZVXVKRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
129.058

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
129.159

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
12.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1  10  8
1  3  8
2  3  8
2  4  8
2  5  8
3  6  8
4  7  8
5  9  8
6  8  8
7  8  8
9  10  8

$$$$
