49795821
  -OEChem-04182418062D

 56 60  0     1  0  0  0  0  0999 V2000
   11.2006   -1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -0.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6110    0.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6110   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    0.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    0.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346    0.3017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8346    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2006   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5027    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8296    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9327   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9327   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6647   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6647   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   -0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446    1.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    2.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977   -0.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3715   -0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    1.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    1.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    2.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987    0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3958   -1.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987   -2.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6554   -1.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6554   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYASAAAAAwYMAAAAAAAEgBUAAAHgAQAAAADIzBmAcyzoPABACIAiVSUACCCAAhIgAIiAGO7IgdZjLEtbu0MCpm1hnO6Ae82MOOwEAAAgAAQACAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[1-oxo-2-(4-phenylphenyl)ethyl]-2-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)ethanoyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N2O4/c1-26(25(30)27-21-11-12-22-23(16-21)32-17-31-22)13-14-28(26)24(29)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,16H,13-15,17H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FIPRBTXEIOVFFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
428.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  23  8
20  25  8
21  24  8
22  24  8
23  25  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  10  3

$$$$