Marvin  11050715302D          

 32 35  0  0  0  0            999 V2000
   -0.5000    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2145    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    2.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -0.1580    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.5285    0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  0  0  0  0
 20  2  1  0  0  0  0
 19  2  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  2  0  0  0  0
 17  3  2  0  0  0  0
  3 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 25 24  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
 27  6  2  0  0  0  0
 27 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <ID>
CHEBI:40118

> <NAME>
{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <STAR>
3

> <SYNONYM>
{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID

> <IUPAC_NAME>
{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <FORMULA>
C21H21N5O5S

> <MASS>
455.48814

> <MONOISOTOPIC_MASS>
455.12634

> <CHARGE>
0

> <SMILES>
Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1

> <INCHI>
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

> <INCHIKEY>
SXDBFKLPNPUPRI-UHFFFAOYSA-N

> <DRUGBANK_ACCESSION>
DB07127

> <PDBECHEM_ACCESSION>
4UN

$$$$