
 SMR000006308

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.9993    1.8650   -4.6837 C   0  0  0  0  0
    5.4526    1.8102   -4.1910 C   0  0  0  0  0
    5.7166    0.4241   -3.5757 C   0  0  0  0  0
    6.4161    2.0032   -5.3732 C   0  0  0  0  0
    5.6760    2.8132   -3.1413 N   0  0  0  0  0
    5.6846    4.1794   -3.3192 C   0  0  0  0  0
    5.5396    4.7400   -4.4006 O   0  0  0  0  0
    5.9046    4.9678   -2.0269 C   0  0  0  0  0
    7.2662    4.9513   -1.5955 O   0  0  0  0  0
    7.6628    3.8429   -0.9033 C   0  0  0  0  0
    6.9119    2.9028   -0.6534 O   0  0  0  0  0
    9.0551    3.9467   -0.5400 C   0  0  0  0  0
   10.0179    4.9140   -0.7606 C   0  0  0  0  0
   11.2897    4.5314   -0.1810 C   0  0  0  0  0
   11.2921    3.3460    0.4493 N   0  0  0  0  0
    9.7824    2.6768    0.3451 S   0  0  0  0  0
   12.5278    5.3334   -0.2491 C   0  0  0  0  0
   12.5748    6.4348   -0.7974 O   0  0  0  0  0
   13.6291    4.7488    0.3446 N   0  0  0  0  0
   14.9117    5.4276    0.4453 C   0  0  0  0  0
   14.9485    6.3814    1.6480 C   0  0  0  0  0
   15.0614    5.6454    2.9820 C   0  0  0  0  0
   16.2456    4.6843    2.9940 C   0  0  0  0  0
   16.1786    3.6995    1.8317 C   0  0  0  0  0
   16.0662    4.4201    0.4894 C   0  0  0  0  0
    9.8101    6.0702   -1.4321 N   0  0  0  0  0
    3.7616    2.8329   -5.1378 H   0  0  0  0  0
    3.2967    1.7132   -3.8560 H   0  0  0  0  0
    3.8064    1.0899   -5.4341 H   0  0  0  0  0
    5.0464    0.2326   -2.7294 H   0  0  0  0  0
    6.7436    0.3531   -3.1978 H   0  0  0  0  0
    5.5702   -0.3766   -4.3087 H   0  0  0  0  0
    6.1829    2.9043   -5.9494 H   0  0  0  0  0
    6.3626    1.1578   -6.0686 H   0  0  0  0  0
    7.4522    2.0916   -5.0274 H   0  0  0  0  0
    5.7801    2.4734   -2.1853 H   0  0  0  0  0
    5.2270    4.6097   -1.2427 H   0  0  0  0  0
    5.6348    6.0122   -2.2185 H   0  0  0  0  0
   13.4548    3.8830    0.8467 H   0  0  0  0  0
   15.0238    6.0301   -0.4650 H   0  0  0  0  0
   14.0591    7.0224    1.6618 H   0  0  0  0  0
   15.8146    7.0475    1.5423 H   0  0  0  0  0
   15.1738    6.3742    3.7929 H   0  0  0  0  0
   14.1361    5.0909    3.1790 H   0  0  0  0  0
   17.1804    5.2558    2.9348 H   0  0  0  0  0
   16.2671    4.1358    3.9422 H   0  0  0  0  0
   17.0751    3.0691    1.8333 H   0  0  0  0  0
   15.3212    3.0298    1.9678 H   0  0  0  0  0
   17.0063    4.9548    0.3014 H   0  0  0  0  0
   15.9571    3.6810   -0.3133 H   0  0  0  0  0
    8.9508    6.2805   -1.9356 H   0  0  0  0  0
   10.5817    6.7165   -1.6230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
SMR000006308

>  <PubChem CID>
646580

>  <Formula>
C17H26N4O4S

>  <Molecular Weight>
382.479000

>  <IUPAC Name>
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=O)COC(=O)C1=C(C(=NS1)C(=O)NC2CCCCC2)N

>  <Isomeric SMILES>
CC(C)(C)NC(=O)COC(=O)C1=C(C(=NS1)C(=O)NC2CCCCC2)N

>  <InChI Std. ID>
InChI=1S/C17H26N4O4S/c1-17(2,3)20-11(22)9-25-16(24)14-12(18)13(21-26-14)15(23)19-10-7-5-4-6-8-10/h10H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)

>  <InChI Key>
FEQNTUXIYYKDDE-UHFFFAOYSA-N

