4628
  -OEChem-10101305032D

 30 32  0     0  0  0  0  0  0999 V2000
    8.7460   -0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    1.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3297    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -2.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905    0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -2.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiBAAAAHgAACAAADAzBmAcyzoMABgCIAqTWSACCCAAlIgAAiAEO7MgdJj7MtJukcapm4BnO+ce63bPeIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-8-oxidanylidene-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-8-keto-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KYGZCKSPAKDVKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
261.063722

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
261.23014

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.063722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
12  13  8
14  16  8
15  16  8
6  14  8
6  7  8
7  8  8
7  9  8
8  13  8
8  15  8
9  11  8

$$$$