56642970
  -OEChem-04232410432D

 48 51  0     1  0  0  0  0  0999 V2000
   14.1923   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0173    0.0000 C   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
    5.5321    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4827    0.0000 C   0  0  0  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
    6.3981    0.4827    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
    8.9962    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
   13.7248   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.6373    0.0000 H   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
    6.1426    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.8273    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
    8.9962    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6027    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
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 46  1  0  0  0  0
  7 25  2  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 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHgAYAAAADBzhmAYwxoNiBACoAjVzUAKSCAAhIgAaiAFu7JgPJqbEsZ+HOCrm+BHa6AeQwAAOCAAAAAAAQAAQAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(4-morpholinophenyl)methyleneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[4-(4-morpholinyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-(4-morpholinobenzylidene)amino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O4/c24-20(19-14-26-17-3-1-2-4-18(17)27-19)22-21-13-15-5-7-16(8-6-15)23-9-11-25-12-10-23/h1-8,13,19H,9-12,14H2,(H,22,24)/b21-13+

> <PUBCHEM_IUPAC_INCHIKEY>
QWWCJHYBLNESQU-FYJGNVAPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
367.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=NNC(=O)C3COC4=CC=CC=C4O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)/C=N/NC(=O)C3COC4=CC=CC=C4O3

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
14  18  8
15  22  3
17  19  8
18  19  8
20  21  8
20  23  8
21  24  8
23  26  8
24  27  8
26  27  8

$$$$