15491437
  -OEChem-03292509252D

 42 43  0     0  0  0  0  0  0999 V2000
    4.6660    2.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    1.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    2.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  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
M  END
> <PUBCHEM_COMPOUND_CID>
15491437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAAAAAADAyBmAYyxoMABACIAiVSUACCCAAhIAAIiAEPTMgOJjLEsZuFMChmxhHY6QfQwDAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,8-dimethoxy-1-methyl-3-(3-methylbut-2-enyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO3/c1-11(2)9-10-13-16(21-5)12-7-6-8-14(20-4)15(12)18(3)17(13)19/h6-9H,10H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
SRNUIOCZZWKSIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
287.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
287.35

> <PUBCHEM_SMILES>
CC(=CCC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  14  8
12  16  8
14  16  8
4  5  8
4  9  8
5  11  8
5  6  8
6  12  8
6  8  8
7  8  8
7  9  8

$$$$
