731180
  -OEChem-04252408502D

 42 44  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -2.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 31  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
731180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgAQAAAADAyhmAMyzoLABACIAiVSUAKCCAAhIgAIiABG7IgfJiLEsZ+nOCrm1Bne6Aew0PMOwEADAgAYQACAgAYEADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO4/c1-11-4-5-12(2)18(13(11)3)21-9-17(20)19-14-6-7-15-16(8-14)23-10-22-15/h4-8H,9-10H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CTDQNKUWGAPMSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
313.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
313.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
12  18  8
12  20  8
14  15  8
14  18  8
15  21  8
20  21  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$