
 C22H31BrN2O5S

 62 62  0  0  0  0  0  0  0  0999 V2000
    1.5297   -0.7276   -0.4450 C   0  0  0  0  0
    3.0241   -0.4180   -0.4723 C   0  0  0  0  0
    3.2742    1.0876   -0.3390 C   0  0  0  0  0
    4.7822    1.4078   -0.3926 C   0  0  0  0  0
    5.1275    2.9236   -0.2623 C   0  0  0  0  0
    4.5032    3.7238   -1.4524 C   0  0  0  0  0
    4.9173    5.2163   -1.5167 C   0  0  0  0  0
    4.3005    5.9366   -2.6867 C   0  0  0  0  0
    4.8708    5.9819   -3.7678 O   0  0  0  0  0
    3.1028    6.5384   -2.5351 O   0  0  0  0  0
    4.6057    3.4322    1.0860 C   0  0  0  0  0
    5.0920    2.9718    2.3277 C   0  0  0  0  0
    4.2508    3.8073    3.4811 S   0  0  0  0  0
    3.3052    4.7023    2.4594 C   0  0  0  0  0
    3.5941    4.3709    1.1774 N   0  0  0  0  0
    2.2621    5.6153    2.7962 N   0  0  0  0  0
    2.1263    6.3119    4.0408 C   0  0  0  0  0
    0.8933    6.9128    4.3461 C   0  0  0  0  0
    0.7255    7.6344    5.5318 C   0  0  0  0  0
    1.7885    7.7952    6.4251 C   0  0  0  0  0
    3.0330    7.2096    6.1183 C   0  0  0  0  0
    3.1972    6.4728    4.9412 C   0  0  0  0  0
    1.5762    8.5098    7.5652 O   0  0  0  0  0
    2.5462    9.0158    8.4142 C   0  0  0  0  0
    3.2299   10.2316    7.7928 C   0  0  0  0  0
    6.6451    3.0663   -0.3691 C   0  0  0  0  0
    7.2897    3.6035    0.5226 O   0  0  0  0  0
    7.2728    2.6019   -1.4848 O   0  0  0  0  0
    8.5960    2.8461   -1.8019 C   0  0  0  0  0
    8.8013    4.3055   -2.2013 C   0  0  0  0  0
    1.7272   -1.5967    3.3791 Br  0  0  0  0  0
    1.3735   -1.8223   -0.5428 H   0  0  0  0  0
    1.0147   -0.2186   -1.2878 H   0  0  0  0  0
    1.0814   -0.3863    0.5118 H   0  0  0  0  0
    3.4453   -0.7829   -1.4347 H   0  0  0  0  0
    3.5220   -0.9559    0.3634 H   0  0  0  0  0
    2.8472    1.4408    0.6244 H   0  0  0  0  0
    2.7482    1.5943   -1.1738 H   0  0  0  0  0
    5.1800    1.0239   -1.3589 H   0  0  0  0  0
    5.2907    0.8472    0.4232 H   0  0  0  0  0
    3.3956    3.6801   -1.4008 H   0  0  0  0  0
    4.8224    3.2484   -2.4069 H   0  0  0  0  0
    6.0190    5.3037   -1.6115 H   0  0  0  0  0
    4.6136    5.7496   -0.5947 H   0  0  0  0  0
    2.6841    7.0067   -3.2713 H   0  0  0  0  0
    5.8659    2.2344    2.4949 H   0  0  0  0  0
    1.5610    5.8048    2.0657 H   0  0  0  0  0
    0.0579    6.8159    3.6645 H   0  0  0  0  0
   -0.2355    8.0827    5.7514 H   0  0  0  0  0
    3.8809    7.3161    6.7782 H   0  0  0  0  0
    4.1724    6.0675    4.7368 H   0  0  0  0  0
    3.2805    8.2339    8.7003 H   0  0  0  0  0
    2.0497    9.3528    9.3477 H   0  0  0  0  0
    3.7388    9.9630    6.8443 H   0  0  0  0  0
    3.9810   10.6418    8.5006 H   0  0  0  0  0
    2.4733   11.0194    7.5861 H   0  0  0  0  0
    8.8670    2.2135   -2.6732 H   0  0  0  0  0
    9.2586    2.5687   -0.9531 H   0  0  0  0  0
    8.1484    4.5530   -3.0660 H   0  0  0  0  0
    9.8593    4.4679   -2.4955 H   0  0  0  0  0
    8.5589    4.9852   -1.3587 H   0  0  0  0  0
    1.7639   -0.0710    3.2869 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  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 26  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
C22H31BrN2O5S

>  <PubChem CID>
16682163

>  <Formula>
C22H31BrN2O5S

>  <Molecular Weight>
515.463000

>  <IUPAC Name>
4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC(CCC(=O)O)(C1=CSC(=N1)NC2=CC=C(C=C2)OCC)C(=O)OCC.Br

>  <Isomeric SMILES>
CCCCC(CCC(=O)O)(C1=CSC(=N1)NC2=CC=C(C=C2)OCC)C(=O)OCC.Br

>  <InChI Std. ID>
InChI=1S/C22H30N2O5S.BrH/c1-4-7-13-22(14-12-19(25)26,20(27)29-6-3)18-15-30-21(24-18)23-16-8-10-17(11-9-16)28-5-2;/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,26);1H

>  <InChI Key>
AARJBBBRMXBWSZ-UHFFFAOYSA-N

