109127
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.7600   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  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>
109127

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADgjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAPgAAAQAASAAAAAACAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butylquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butylquinoline

>  <PUBCHEM_IUPAC_NAME>
5-tert-butylquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-tert-butylquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butylquinoline

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

>  <PUBCHEM_IUPAC_INCHIKEY>
CWVYYJOLOZEZOF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
185.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
185.26

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C2C=CC=NC2=CC=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  14  8
1  9  8
10  13  8
11  12  8
13  14  8
3  7  8
3  8  8
7  10  8
7  9  8
8  11  8
9  12  8

$$$$
