
 CID 136036533

 58 60  0  0  0  0  0  0  0  0999 V2000
   11.4089   -5.2278   -3.4811 C   0  0  0  0  0
   10.6833   -4.6924   -2.3111 C   0  0  0  0  0
   10.5022   -3.4183   -1.8205 C   0  0  0  0  0
    9.6817   -3.5481   -0.6753 C   0  0  0  0  0
    9.4425   -4.8970   -0.5075 C   0  0  0  0  0
   10.0402   -5.5960   -1.5203 O   0  0  0  0  0
    8.6691   -5.7154    0.4814 C   0  0  0  0  0
    9.2492   -5.6987    1.9373 C   0  0  0  0  0
   10.6596   -6.3211    1.9505 C   0  0  0  0  0
    9.3245   -4.2871    2.5503 C   0  0  0  0  0
    8.3469   -6.5625    2.8525 C   0  0  0  0  0
    7.2639   -5.2764    0.5272 N   0  0  0  0  0
    6.4976   -5.6450   -0.4388 C   0  0  0  0  0
    5.0165   -5.2932   -0.3064 C   0  0  0  0  0
    4.2896   -5.8367   -1.2288 N   0  0  0  0  0
    5.2462   -6.6237   -2.3256 S   0  0  0  0  0
    6.6963   -6.3682   -1.5729 N   0  0  0  0  0
    4.7709   -8.0955   -2.1095 O   0  0  0  0  0
    4.6330   -4.5520    0.7899 N   0  0  0  0  0
    3.4859   -3.7381    0.8942 C   0  0  0  0  0
    2.7925   -3.2645   -0.2266 C   0  0  0  0  0
    1.6960   -2.4137   -0.0805 C   0  0  0  0  0
    1.2637   -2.0468    1.1922 C   0  0  0  0  0
    1.9086   -2.5434    2.3343 C   0  0  0  0  0
    3.0198   -3.3791    2.1774 C   0  0  0  0  0
    3.6816   -3.8776    3.2727 O   0  0  0  0  0
    1.4153   -2.0390    3.6400 C   0  0  0  0  0
    1.3128   -0.8139    3.7373 O   0  0  0  0  0
    1.0278   -2.9080    4.6571 N   0  0  0  0  0
    0.5927   -2.3389    5.9241 C   0  0  0  0  0
    1.0249   -4.3609    4.5868 C   0  0  0  0  0
   10.9860   -4.8240   -4.4064 H   0  0  0  0  0
   11.3451   -6.3194   -3.5268 H   0  0  0  0  0
   12.4661   -4.9496   -3.4363 H   0  0  0  0  0
   10.9039   -2.5079   -2.2440 H   0  0  0  0  0
    9.3188   -2.7533   -0.0378 H   0  0  0  0  0
    8.7011   -6.7651    0.1528 H   0  0  0  0  0
   10.6450   -7.3407    1.5477 H   0  0  0  0  0
   11.0576   -6.3752    2.9714 H   0  0  0  0  0
   11.3683   -5.7350    1.3558 H   0  0  0  0  0
    8.3702   -3.7565    2.4651 H   0  0  0  0  0
   10.0994   -3.6772    2.0763 H   0  0  0  0  0
    9.5767   -4.3365    3.6165 H   0  0  0  0  0
    7.3506   -6.1216    2.9694 H   0  0  0  0  0
    8.7768   -6.6574    3.8562 H   0  0  0  0  0
    8.2234   -7.5721    2.4468 H   0  0  0  0  0
    7.3684   -7.1224   -1.5541 H   0  0  0  0  0
    5.4231   -4.1991    1.3314 H   0  0  0  0  0
    3.1186   -3.5146   -1.2334 H   0  0  0  0  0
    1.1918   -2.0207   -0.9602 H   0  0  0  0  0
    0.4258   -1.3594    1.2987 H   0  0  0  0  0
    4.1260   -4.6935    2.9783 H   0  0  0  0  0
    0.6185   -1.2459    5.9233 H   0  0  0  0  0
    1.2472   -2.7049    6.7193 H   0  0  0  0  0
   -0.4344   -2.6624    6.1200 H   0  0  0  0  0
    1.1595   -4.7330    3.5725 H   0  0  0  0  0
    0.0633   -4.7311    4.9560 H   0  0  0  0  0
    1.8236   -4.7415    5.2290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
CID 136036533

>  <PubChem CID>
136036533

>  <Formula>
C21H27N5O4S

>  <Molecular Weight>
445.538000

>  <IUPAC Name>
3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(O1)C(C(C)(C)C)N=C2C(=N[S+](N2)[O-])NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C(C)(C)C)N=C2C(=N[S+](N2)[O-])NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H27N5O4S/c1-12-10-11-15(30-12)17(21(2,3)4)23-19-18(24-31(29)25-19)22-14-9-7-8-13(16(14)27)20(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-,31?/m0/s1

>  <InChI Key>
HNQKLXTUDLBLDQ-AUBGMPCYSA-N

