67285
 OpenBabel05082101102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.3580   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67285

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADQjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
6-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME>
6-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropylquinoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NKCQEIXYLHACJC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
171.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)N=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)N=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.104799

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  13  8
1  9  8
11  12  8
12  13  8
3  4  8
3  8  8
4  5  8
5  11  8
5  9  8
8  10  8
9  10  8

$$$$
