103401
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    7.2241   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103401

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADQjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-sec-butylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
6-butan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-butan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME>
6-butan-2-ylquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-butan-2-ylquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-sec-butylquinoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15N/c1-3-10(2)11-6-7-13-12(9-11)5-4-8-14-13/h4-10H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AUBLFWWZTFFBNU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.9

>  <PUBCHEM_EXACT_MASS>
185.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
185.26

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

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

>  <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>
1

>  <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  14  8
10  11  8
12  13  8
13  14  8
2  5  3
3  6  8
3  7  8
6  8  8
7  11  8
8  10  8
8  12  8

$$$$
