74005
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6660   -2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  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 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  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  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>
74005

>  <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>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADQjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isobutylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_NAME>
4-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methylpropyl)quinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isobutylquinoline

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

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFIHCQGXRHANID-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=CC=NC2=CC=CC=C12

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=NC2=CC=CC=C12

>  <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  11  8
1  8  8
10  13  8
12  14  8
13  14  8
4  5  8
4  9  8
5  10  8
5  8  8
8  12  8
9  11  8

$$$$
