7130
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7130

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADQiBHgAywPIIEACgAyRiRACCgCAhAiAImCAwZJgIIOLAkZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_NAME>
2-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutylquinoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FAQVGPWFQGGIPP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
185.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
185.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NC2=CC=CC=C2C=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NC2=CC=CC=C2C=C1

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.120449

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  4  8
1  8  8
11  13  8
12  14  8
13  14  8
4  7  8
7  10  8
8  11  8
8  9  8
9  10  8
9  12  8

$$$$
