132317774
  -OEChem-06192423302D

 33 34  0     0  0  0  0  0  0999 V2000
   10.6882   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgAQAAAACAzhkAYwxoLABACIACVSUACCCAAhIgAIiICO7MgNZiLEsbuWOCrm1hnK6IewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxidanylidene-ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O4/c1-2-12(16)14-8-13(17)15-9-3-4-10-11(7-9)19-6-5-18-10/h2-4,7H,1,5-6,8H2,(H,14,16)(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HPOYLMDDCUOROJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
262.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC(=O)NC1=CC2=C(C=C1)OCCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC(=O)NC1=CC2=C(C=C1)OCCO2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  12  8
11  14  8
13  14  8
7  12  8
7  8  8
8  13  8

$$$$
