4556
  -OEChem-06191319552D

 45 46  0     0  0  0  0  0  0999 V2000
    6.3301   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    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
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  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
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1692    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
    8.9962    2.2108    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
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAyhmAIywILABACIAiVSUACCCAAhIgAIiAEAbMgIJjLAsZmGMAhm1AHI6QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO2/c1-13(2)9-10-16-18(22-12-11-14(3)4)15-7-5-6-8-17(15)20-19(16)21/h5-9,11H,10,12H2,1-4H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YADLZLRNLRNTCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
297.172879

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
297.39142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C2=CC=CC=C2NC1=O)OCC=C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=CC=CC=C2NC1=O)OCC=C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.172879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  15  8
13  15  8
3  7  8
3  9  8
4  5  8
4  9  8
5  6  8
6  10  8
6  7  8
7  11  8

$$$$