7259486
  -OEChem-05142406272D

 49 51  0     0  0  0  0  0  0999 V2000
    8.0622    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7259486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzhmAYyzoPABACIAiXSWAKCCAAlIgAIiAFObMgOJjLEtZ+HMShk1BHY6YfayDCOAACBAAAAAAAAAQIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-morpholinoanilino)-2-oxo-ethyl] 3-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxybenzoic acid [2-[4-(4-morpholinyl)anilino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(4-morpholin-4-ylphenyl)amino]-2-oxidanylidene-ethyl] 3-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxybenzoic acid [2-keto-2-(4-morpholinoanilino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O5/c1-25-18-4-2-3-15(13-18)20(24)27-14-19(23)21-16-5-7-17(8-6-16)22-9-11-26-12-10-22/h2-8,13H,9-12,14H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MYWYVMVAVPAXRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
370.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
77.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.15287181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$