74004
 OpenBabel05082101102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6660   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  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 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74004

>  <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+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_NAME>
4-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylquinoline

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

>  <PUBCHEM_IUPAC_INCHIKEY>
HFYWOOUKPVJGBA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
171.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=NC2=CC=CC=C12

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=NC2=CC=CC=C12

>  <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  10  8
1  7  8
11  13  8
12  13  8
3  4  8
3  8  8
4  7  8
4  9  8
7  11  8
8  10  8
9  12  8

$$$$
