10285
 OpenBabel05082101102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6660   -1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10285

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADAjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylquinoline

>  <PUBCHEM_IUPAC_NAME>
4-methylquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lepidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MUDSDYNRBDKLGK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
143.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=NC2=CC=CC=C12

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=NC2=CC=CC=C12

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.073499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  11  8
1  4  8
2  3  8
2  4  8
2  5  8
3  6  8
4  7  8
5  9  8
6  11  8
7  10  8
9  10  8

$$$$
