27833
  -OEChem-05032418172D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3981    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAAAAAADAjhmAYyyIMABACIAiRCWACCAAAhAgAIiAAIZIgIJCLAsZGOMAhghgDI6AcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-ethoxy-2H-quinoline-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-2H-quinoline-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-ethoxy-2<I>H</I>-quinoline-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-ethoxy-2H-quinoline-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-ethoxy-2H-quinoline-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-2H-quinoline-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKQLYSROISKDLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
247.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C=CC2=CC=CC=C2N1C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1C=CC2=CC=CC=C2N1C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3
10  14  8
11  15  8
14  15  8
6  10  8
6  7  8
7  11  8

$$$$