70425296
  -OEChem-04242419252D

 42 43  0     1  0  0  0  0  0999 V2000
   11.5923   -0.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70425296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADQiBmAAywILAAACIAiVSUACCAAAhAgAIiAAAZMgIICLAkZGEIAhglADIyYcQgMAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2-ethylhexyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-ethylhexyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-ethylhexyl)-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2-ethylhexyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-ethylhexyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(2-ethylhexyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO/c1-3-5-6-13(4-2)11-14-7-8-15-9-10-17(19)18-16(15)12-14/h7-10,12-13H,3-6,11H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVZBRDROVABNBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
257.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
257.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)CC1=CC2=C(C=C1)C=CC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CC1=CC2=C(C=C1)C=CC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
12  16  8
13  15  8
15  16  8
15  17  8
17  19  8
18  19  8
2  13  8
2  18  8
3  6  3
8  11  8
8  12  8

$$$$