68106786
  -OEChem-05072419472D

 45 47  0     0  0  0  0  0  0999 V2000
    2.8718    3.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -2.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    0.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    2.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    2.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    3.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -3.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -0.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -3.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -3.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -4.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -3.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5196    0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68106786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzhmAYyzoPABgCIAiXSWACCCAAhIgAAiAEO7MgPJi7MsZuHeCrm9Bna+Yew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-6-(2-morpholinoethoxy)-2-oxo-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-6-[2-(4-morpholinyl)ethoxy]-2-oxo-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxo-1<I>H</I>-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxo-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxidanylidene-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-7-methoxy-6-(2-morpholinoethoxy)-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O6/c1-23-14-10-13-11(8-12(17(21)22)16(20)18-13)9-15(14)25-7-4-19-2-5-24-6-3-19/h8-10H,2-7H2,1H3,(H,18,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HFCFHQPGPMBLOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
348.13213636

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C=C(C(=O)NC2=C1)C(=O)O)OCCN3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C=C(C(=O)NC2=C1)C(=O)O)OCCN3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
97.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.13213636

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  18  8
15  19  8
16  17  8
16  18  8
16  21  8
17  20  8
19  20  8
21  22  8
22  23  8
8  17  8
8  23  8

$$$$