
 CHEMBL3298598

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0584    0.5774    0.3581 C   0  0  0  0  0
    2.5147    0.3855    0.5262 N   0  0  0  0  0
    2.8032   -1.0531    0.7972 C   0  0  0  0  0
    4.3266   -1.2995    0.9413 C   0  0  0  0  0
    5.0672    0.0481    0.8370 C   0  0  0  0  0
    4.5105    0.9847    1.9228 C   0  0  0  0  0
    2.9982    1.2093    1.6724 C   0  0  0  0  0
    4.7743    0.6722   -0.5433 C   0  0  0  0  0
    3.2320    0.8001   -0.7170 C   0  0  0  0  0
    5.3039   -0.1487   -1.5271 O   0  0  0  0  0
    6.3485    0.1616   -2.3410 C   0  0  0  0  0
    6.8579    1.2733   -2.2940 O   0  0  0  0  0
    6.8742   -0.7764   -3.1766 N   0  0  0  0  0
    6.3223   -2.0875   -3.3239 C   0  0  0  0  0
    6.9723   -3.1577   -4.0015 C   0  0  0  0  0
    5.8575   -4.3892   -4.0280 S   0  0  0  0  0
    4.6455   -3.6358   -3.2058 C   0  0  0  0  0
    5.0428   -2.3796   -2.8876 N   0  0  0  0  0
    8.3522   -3.2785   -4.5618 C   0  0  0  0  0
    9.4211   -2.4850   -4.0948 C   0  0  0  0  0
   10.7082   -2.6435   -4.6219 C   0  0  0  0  0
   10.9470   -3.5938   -5.6163 C   0  0  0  0  0
    9.9039   -4.3960   -6.0775 C   0  0  0  0  0
    8.6177   -4.2480   -5.5511 C   0  0  0  0  0
   12.0290   -1.6577   -4.0198 Cl  0  0  0  0  0
    0.4117   -0.4666   -3.8059 I   0  0  0  0  0
    0.5080    0.2627    1.2731 H   0  0  0  0  0
    0.6728   -0.0230   -0.4949 H   0  0  0  0  0
    0.8170    1.6463    0.1649 H   0  0  0  0  0
    2.2952   -1.3761    1.7347 H   0  0  0  0  0
    2.4076   -1.7025   -0.0175 H   0  0  0  0  0
    4.6828   -1.9886    0.1444 H   0  0  0  0  0
    4.5408   -1.7876    1.9170 H   0  0  0  0  0
    6.1612   -0.0951    0.9765 H   0  0  0  0  0
    5.0443    1.9605    1.9167 H   0  0  0  0  0
    4.6729    0.5207    2.9204 H   0  0  0  0  0
    2.8223    2.2896    1.4642 H   0  0  0  0  0
    2.4397    0.9718    2.6069 H   0  0  0  0  0
    5.2381    1.6849   -0.5579 H   0  0  0  0  0
    2.9854    1.8511   -0.9931 H   0  0  0  0  0
    2.8950    0.1693   -1.5719 H   0  0  0  0  0
    7.6849   -0.5079   -3.7477 H   0  0  0  0  0
    3.6778   -4.0500   -2.9578 H   0  0  0  0  0
    9.2841   -1.7709   -3.3008 H   0  0  0  0  0
   11.9424   -3.7178   -6.0237 H   0  0  0  0  0
   10.0920   -5.1377   -6.8430 H   0  0  0  0  0
    7.8277   -4.8851   -5.9265 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  3  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
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 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  CHG  2   2   1  26  -1
M  END

>  <Chemical Name>
CHEMBL3298598

>  <PubChem CID>
90645358

>  <Formula>
C18H21ClIN3O2S

>  <Molecular Weight>
505.799000

>  <IUPAC Name>
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[5-(3-chlorophenyl)-1,3-thiazol-4-yl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C[N+]12CCC(CC1)C(C2)OC(=O)NC3=C(SC=N3)C4=CC(=CC=C4)Cl.[I-]

>  <Isomeric SMILES>
C[N+]12CCC(CC1)[C@H](C2)OC(=O)NC3=C(SC=N3)C4=CC(=CC=C4)Cl.[I-]

>  <InChI Std. ID>
InChI=1S/C18H20ClN3O2S.HI/c1-22-7-5-12(6-8-22)15(10-22)24-18(23)21-17-16(25-11-20-17)13-3-2-4-14(19)9-13;/h2-4,9,11-12,15H,5-8,10H2,1H3;1H/t12?,15-,22?;/m0./s1

>  <InChI Key>
DMYMHWZDYNBJLD-CUTBRAQKSA-N

