
 CHEMBL143966

 55 59  0  0  0  0  0  0  0  0999 V2000
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    7.2179   -6.8002    0.5980 N   0  0  0  0  0
    8.3777   -6.1338    1.1815 C   0  0  0  0  0
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    7.9312   -7.3735   -0.4183 C   0  0  0  0  0
    7.6285   -7.8359   -1.4936 O   0  0  0  0  0
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    8.6720   -9.1987    1.9192 C   0  0  0  0  0
    8.4516   -9.1340    3.2916 C   0  0  0  0  0
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    6.6615  -10.5093    1.7238 C   0  0  0  0  0
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    3.6491   -6.7929    0.5405 O   0  0  0  0  0
   -0.5554   -0.1817    1.0462 H   0  0  0  0  0
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   10.1065   -6.8543   -0.1185 H   0  0  0  0  0
   10.3551   -8.0612    1.9665 H   0  0  0  0  0
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    5.8998  -11.0006    1.1268 H   0  0  0  0  0
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    4.9780  -10.4820    4.5479 H   0  0  0  0  0
    6.3355  -12.1155    5.9584 H   0  0  0  0  0
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    7.4428   -4.6585   -1.4737 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  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 30 31  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  20   1  34  -1
M  END

>  <Chemical Name>
CHEMBL143966

>  <PubChem CID>
44361759

>  <Formula>
C23H21N5O3S3

>  <Molecular Weight>
511.633000

>  <IUPAC Name>
(6R,7R)-7-[(1-benzylpyridin-1-ium-4-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC4=CC=[N+](C=C4)CC5=CC=CC=C5)SC2)C(=O)[O-]

>  <Isomeric SMILES>
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC4=CC=[N+](C=C4)CC5=CC=CC=C5)SC2)C(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H21N5O3S3/c1-14-25-26-23(34-14)33-13-16-12-32-21-18(20(29)28(21)19(16)22(30)31)24-17-7-9-27(10-8-17)11-15-5-3-2-4-6-15/h2-10,18,21H,11-13H2,1H3,(H,30,31)/t18-,21-/m1/s1

>  <InChI Key>
CKDGYMKFSDJCBF-WIYYLYMNSA-N

