54713811
  -OEChem-04192400532D

 28 29  0     0  0  0  0  0  0999 V2000
    6.0682    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywINAAgCIAiVSUAKCAAAhIgAIiABIbMgKJiLA0dGEcAhm1gHY2QeQ0CEOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-amino-1-ethyl-3,4-dihydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-amino-1-ethyl-3,4-dihydroxy-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-amino-1-ethyl-3,4-dihydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-amino-1-ethyl-3,4-dihydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-azanyl-1-ethyl-3,4-bis(oxidanyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-amino-1-ethyl-3,4-dihydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O3/c1-2-13-8-5-6(12)3-4-7(8)9(14)10(15)11(13)16/h3-5,14-15H,2,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBVJXPCZHRFCMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
220.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
11  14  8
13  15  8
14  15  8
4  6  8
4  9  8
6  11  8
6  7  8
7  10  8
7  13  8
9  12  8

$$$$