54713842
  -OEChem-05052409432D

 49 50  0     0  0  0  0  0  0999 V2000
    8.1301    0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyhmAYywIMABgCIAiVSUAKCCAAhIgAIiABIbMgKJiLA0dWHcAhmxgHY2QeQ0CMOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(dimethylamino)-3-hexoxy-1-methyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N2O3/c1-5-6-7-8-11-23-17-16(21)14-10-9-13(19(2)3)12-15(14)20(4)18(17)22/h9-10,12,21H,5-8,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YKKMVYGVQYSLQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
318.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=C(C2=C(C=C(C=C2)N(C)C)N(C1=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=C(C2=C(C=C(C=C2)N(C)C)N(C1=O)C)O

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
10  18  8
13  14  8
13  15  8
16  17  8
17  19  8
18  19  8
4  15  8
4  9  8
9  10  8
9  16  8

$$$$