
 MLS000533789

 60 64  0  0  0  0  0  0  0  0999 V2000
    5.5637   -4.1561   -0.3225 C   0  0  0  0  0
    4.8952   -3.4145   -1.4220 C   0  0  0  0  0
    3.8484   -2.5110   -1.3444 C   0  0  0  0  0
    3.5511   -1.8256   -2.8969 S   0  0  0  0  0
    4.7070   -2.8413   -3.6302 C   0  0  0  0  0
    5.3331   -3.5864   -2.7347 N   0  0  0  0  0
    6.4657   -4.4390   -3.1422 C   0  0  0  0  0
    7.7526   -3.6427   -3.0464 C   0  0  0  0  0
    7.7470   -2.4844   -2.6239 O   0  0  0  0  0
    9.0402   -4.2583   -3.4697 C   0  0  0  0  0
   10.1853   -3.4448   -3.4689 C   0  0  0  0  0
   11.4262   -3.9639   -3.8522 C   0  0  0  0  0
   11.5239   -5.2956   -4.2340 C   0  0  0  0  0
   10.3944   -6.1151   -4.2390 C   0  0  0  0  0
    9.1497   -5.5995   -3.8578 C   0  0  0  0  0
   13.1986   -6.0021   -4.7479 Br  0  0  0  0  0
    3.0261   -2.0709   -0.1633 C   0  0  0  0  0
    1.5799   -2.5774   -0.2116 C   0  0  0  0  0
    1.5235   -4.0096   -0.0695 O   0  0  0  0  0
    1.4076   -4.7408   -1.2047 C   0  0  0  0  0
    1.4485   -4.2755   -2.3377 O   0  0  0  0  0
    1.3208   -6.2338   -0.9461 C   0  0  0  0  0
    2.5885   -6.8382   -0.3069 C   0  0  0  0  0
    2.6701   -6.5297    1.2012 C   0  0  0  0  0
    1.4155   -7.0505    1.9210 C   0  0  0  0  0
    1.3283   -8.5745    1.7309 C   0  0  0  0  0
    1.2420   -8.9097    0.2325 C   0  0  0  0  0
    2.5033   -8.3709   -0.4738 C   0  0  0  0  0
   -0.0183   -8.2408   -0.3561 C   0  0  0  0  0
    0.0655   -6.7057   -0.1880 C   0  0  0  0  0
    0.1608   -6.3972    1.3179 C   0  0  0  0  0
    5.0751   -3.9864    0.6409 H   0  0  0  0  0
    6.6051   -3.8344   -0.2223 H   0  0  0  0  0
    5.5456   -5.2342   -0.5027 H   0  0  0  0  0
    4.9162   -2.8314   -4.6929 H   0  0  0  0  0
    6.3100   -4.7641   -4.1772 H   0  0  0  0  0
    6.5176   -5.3224   -2.5014 H   0  0  0  0  0
   10.1277   -2.3980   -3.1710 H   0  0  0  0  0
   12.3018   -3.3178   -3.8454 H   0  0  0  0  0
   10.4805   -7.1584   -4.5374 H   0  0  0  0  0
    8.3039   -6.2798   -3.8747 H   0  0  0  0  0
    3.0251   -0.9750   -0.1135 H   0  0  0  0  0
    3.4956   -2.4258    0.7609 H   0  0  0  0  0
    1.0465   -2.2395   -1.1073 H   0  0  0  0  0
    1.0374   -2.1660    0.6473 H   0  0  0  0  0
    1.2484   -6.6480   -1.9650 H   0  0  0  0  0
    3.4854   -6.4618   -0.8100 H   0  0  0  0  0
    2.7904   -5.4569    1.3795 H   0  0  0  0  0
    3.5636   -7.0053    1.6254 H   0  0  0  0  0
    1.4770   -6.8158    2.9894 H   0  0  0  0  0
    2.2071   -9.0585    2.1742 H   0  0  0  0  0
    0.4493   -8.9689    2.2551 H   0  0  0  0  0
    1.1811   -9.9954    0.0988 H   0  0  0  0  0
    2.4768   -8.6327   -1.5388 H   0  0  0  0  0
    3.4003   -8.8434   -0.0547 H   0  0  0  0  0
   -0.1150   -8.4991   -1.4180 H   0  0  0  0  0
   -0.9152   -8.6248    0.1451 H   0  0  0  0  0
   -0.8331   -6.2360   -0.6043 H   0  0  0  0  0
   -0.7339   -6.7775    1.8273 H   0  0  0  0  0
    0.1728   -5.3176    1.4961 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 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  CHG  1   6   1
M  END

>  <Chemical Name>
MLS000533789

>  <PubChem CID>
2267071

>  <Formula>
C25H29BrNO3S+

>  <Molecular Weight>
503.475000

>  <IUPAC Name>
2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C3C4CC5CC(C4)CC3C5

>  <Isomeric SMILES>
CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C3C4CC5CC(C4)CC3C5

>  <InChI Std. ID>
InChI=1S/C25H29BrNO3S/c1-15-23(31-14-27(15)13-22(28)18-2-4-21(26)5-3-18)6-7-30-25(29)24-19-9-16-8-17(11-19)12-20(24)10-16/h2-5,14,16-17,19-20,24H,6-13H2,1H3/q+1

>  <InChI Key>
BRSQDNDGWKZEHK-UHFFFAOYSA-N

