53113021
  -OEChem-04252409462D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -4.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53113021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyhngIyzvLIFACoAyXyXAaCiCAnIiAImCH2bNgOJvLEtb+HOSjm1BnY6Yf6yLCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[2-(4-ethoxyanilino)-2-oxo-ethoxy]-6-methoxy-quinoline-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxy-2-quinolinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[2-[(4-ethoxyphenyl)amino]-2-oxidanylidene-ethoxy]-6-methoxy-quinoline-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-keto-2-(p-phenetidino)ethoxy]-6-methoxy-quinaldic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O6/c1-4-29-15-7-5-14(6-8-15)23-21(25)13-30-20-12-19(22(26)28-3)24-18-10-9-16(27-2)11-17(18)20/h5-12H,4,13H2,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
STUNCULMILWIGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
410.14778643

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)COC2=CC(=NC3=C2C=C(C=C3)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)COC2=CC(=NC3=C2C=C(C=C3)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.14778643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
11  13  8
12  15  8
13  16  8
14  17  8
15  17  8
19  21  8
19  22  8
21  25  8
22  26  8
24  25  8
24  26  8
7  10  8
7  16  8
9  10  8
9  11  8
9  12  8

$$$$