
 CHEMBL296927

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.3639    2.1647    2.9660 C   0  0  0  0  0
    2.7671    1.9491    2.5409 C   0  0  0  0  0
    3.6705    1.5049    3.4241 N   0  0  0  0  0
    4.8606    1.4120    2.7262 O   0  0  0  0  0
    4.6654    1.7621    1.4232 C   0  0  0  0  0
    3.3580    2.1745    1.2728 C   0  0  0  0  0
    2.5713    2.8617   -0.0652 Cl  0  0  0  0  0
    5.7270    1.7468    0.4635 N   0  0  0  0  0
    5.5168    0.5154   -0.6845 S   0  0  0  0  0
    5.8673   -0.7565   -0.0891 O   0  0  0  0  0
    4.2766    0.6936   -1.4007 O   0  0  0  0  0
    6.7325    0.7456   -1.9106 C   0  0  0  0  0
    8.0957    0.6114   -1.7033 C   0  0  0  0  0
    8.9456    0.7760   -3.1846 S   0  0  0  0  0
    7.5358    1.1785   -4.0515 C   0  0  0  0  0
    6.4155    1.1144   -3.2572 C   0  0  0  0  0
    8.8001    0.4073   -0.4398 C   0  0  0  0  0
    8.2495    0.6547    0.6310 O   0  0  0  0  0
   10.1370    0.0446   -0.5557 N   0  0  0  0  0
   11.0242   -0.2164    0.5123 C   0  0  0  0  0
   10.5405   -0.7432    1.7220 C   0  0  0  0  0
   11.4415   -1.0389    2.7224 C   0  0  0  0  0
   12.7860   -0.8283    2.5663 C   0  0  0  0  0
   13.3045   -0.3118    1.3982 C   0  0  0  0  0
   12.4218    0.0064    0.3412 C   0  0  0  0  0
   13.0236    0.6117   -0.9158 C   0  0  0  0  0
   12.5406    2.0354   -1.2197 C   0  0  0  0  0
   13.2922    2.6321   -2.2944 O   0  0  0  0  0
   12.8979    2.2928   -3.5524 C   0  0  0  0  0
   12.0366    1.4696   -3.8203 O   0  0  0  0  0
   13.6230    3.1184   -4.5731 C   0  0  0  0  0
   13.5000   -1.1847    3.6672 O   0  0  0  0  0
   12.4415   -1.6248    4.5460 C   0  0  0  0  0
   11.1354   -1.5686    3.9372 O   0  0  0  0  0
    1.2097    3.2067    3.2628 H   0  0  0  0  0
    1.1059    1.5248    3.8168 H   0  0  0  0  0
    0.6649    1.9289    2.1571 H   0  0  0  0  0
    6.6178    1.5330    0.9406 H   0  0  0  0  0
    7.5911    1.4271   -5.1034 H   0  0  0  0  0
    5.4140    1.3143   -3.6231 H   0  0  0  0  0
   10.5277    0.0943   -1.4907 H   0  0  0  0  0
    9.4906   -0.9638    1.8819 H   0  0  0  0  0
   14.3756   -0.1550    1.3150 H   0  0  0  0  0
   12.8395   -0.0603   -1.7621 H   0  0  0  0  0
   14.1180    0.6450   -0.8237 H   0  0  0  0  0
   12.6830    2.6777   -0.3441 H   0  0  0  0  0
   11.4734    2.0802   -1.4577 H   0  0  0  0  0
   14.6505    3.3071   -4.2517 H   0  0  0  0  0
   13.0956    4.0644   -4.7198 H   0  0  0  0  0
   13.6630    2.5700   -5.5186 H   0  0  0  0  0
   12.4386   -0.9875    5.4381 H   0  0  0  0  0
   12.6440   -2.6572    4.8535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
 31 50  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 51  1  0  0  0
 33 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296927

>  <PubChem CID>
10279940

>  <Formula>
C20H18ClN3O8S2

>  <Molecular Weight>
527.947000

>  <IUPAC Name>
2-[6-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-1,3-benzodioxol-5-yl]ethyl acetate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NOC(=C1Cl)NS(=O)(=O)C2=C(SC=C2)C(=O)NC3=CC4=C(C=C3CCOC(=O)C)OCO4

>  <Isomeric SMILES>
CC1=NOC(=C1Cl)NS(=O)(=O)C2=C(SC=C2)C(=O)NC3=CC4=C(C=C3CCOC(=O)C)OCO4

>  <InChI Std. ID>
InChI=1S/C20H18ClN3O8S2/c1-10-17(21)20(32-23-10)24-34(27,28)16-4-6-33-18(16)19(26)22-13-8-15-14(30-9-31-15)7-12(13)3-5-29-11(2)25/h4,6-8,24H,3,5,9H2,1-2H3,(H,22,26)

>  <InChI Key>
AOMQIATVHQSAEZ-UHFFFAOYSA-N

