24789599
  -OEChem-05112423022D

 51 54  0     0  0  0  0  0  0999 V2000
    3.0000   -1.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    3.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.2852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.7852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    4.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    6.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    5.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    6.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    6.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    2.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    3.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    4.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
24789599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQMQAAADQzB2gYyx4IQREKrAiVyU3DSCBAsIgA6iDk+bNoMJ7aEtZuOMWBn6BGI6Ye8yCCOAAQAAAAIAAAACAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonyl-4-piperidyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonyl-4-piperidinyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methoxyphenyl)-5-(1-nosyl-4-piperidyl)-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O6S/c1-29-18-5-3-2-4-17(18)20-22-21-19(30-20)14-10-12-23(13-11-14)31(27,28)16-8-6-15(7-9-16)24(25)26/h2-9,14H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FQSKDEJMMSYDJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
444.11035554

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=NN=C(O2)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=NN=C(O2)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.11035554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
18  20  8
18  21  8
2  17  8
2  19  8
20  22  8
21  23  8
22  25  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  10  8
9  17  8

$$$$