29732
 OpenBabel05082101102D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.1648   -0.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    3.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    3.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    3.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -3.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29732

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
462

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIIAAAADh6hkCIyzoIABACoACRiWACSDAAhJ0ASiAAmb4gMJiPFspvOOCjmzBlI6AeQUAMAACBAAgCACBAAQIAEAQAQIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_NAME>
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-tert-butyl-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CHNUNORXWHYHNE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.8

>  <PUBCHEM_EXACT_MASS>
344.069448

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H18Cl2N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
345.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
51.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.069448

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
13  15  8
13  18  8
15  16  8
16  19  8
18  20  8
19  20  8
3  14  8
3  9  8
6  14  8
6  7  8
7  9  8

$$$$
