56700244
  -OEChem-05092404422D

 42 43  0     0  0  0  0  0  0999 V2000
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    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
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8700    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 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56700244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADByhmAIyxoLABACIAiVSUACCCAAlIgAIiAEGbMgMJjbEtZuGOWjm9BHI6YeYyKCOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-ethylphenyl)-2-isopropoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-ethylphenyl)-2-propan-2-yloxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-ethylphenyl)-2-propan-2-yloxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-ethylphenyl)-2-propan-2-yloxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-ethylphenyl)-2-propan-2-yloxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-ethylphenyl)-2-isopropoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO2/c1-4-14-9-5-7-11-16(14)19-18(20)15-10-6-8-12-17(15)21-13(2)3/h5-13H,4H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YHAXSJYCISHGJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
283.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)C2=CC=CC=C2OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)C2=CC=CC=C2OC(C)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  18  8
12  19  8
14  20  8
17  21  8
18  19  8
20  21  8
4  11  8
4  5  8
5  12  8
8  14  8
8  9  8
9  17  8

$$$$