
 CHEMBL64860

 61 64  0  0  0  0  0  0  0  0999 V2000
   -0.7476    1.1890    1.3765 C   0  0  0  0  0
   -2.2009    1.4012    0.9508 C   0  0  0  0  0
   -2.2928    2.5438    0.0029 N   0  0  0  0  0
   -1.3988    3.5920    0.5017 C   0  0  0  0  0
    0.1193    2.7351    0.9908 S   0  0  0  0  0
   -1.2561    4.7024   -0.5072 C   0  0  0  0  0
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   -0.2621    5.8389   -2.3961 C   0  0  0  0  0
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   -3.7516    0.4133    2.7756 C   0  0  0  0  0
   -3.5274   -0.8975    2.4100 C   0  0  0  0  0
   -4.3947   -1.7416    3.0934 N   0  0  0  0  0
   -5.1006   -0.9669    4.0138 C   0  0  0  0  0
   -6.0653   -1.3267    4.9751 C   0  0  0  0  0
   -6.6578   -0.3207    5.7426 C   0  0  0  0  0
   -6.3066    1.0102    5.5637 C   0  0  0  0  0
   -5.3488    1.3652    4.6104 C   0  0  0  0  0
   -4.7280    0.3708    3.8207 C   0  0  0  0  0
   -4.5692   -3.1183    2.8289 C   0  0  0  0  0
   -5.3889   -3.8010    3.4213 O   0  0  0  0  0
   -3.7931   -3.4716    1.7781 O   0  0  0  0  0
   -4.1806   -4.6588    1.0807 C   0  0  0  0  0
   -4.4256   -4.2636   -0.3558 C   0  0  0  0  0
   -3.6908   -4.8454   -1.3968 C   0  0  0  0  0
   -3.9204   -4.4675   -2.7219 C   0  0  0  0  0
   -4.8826   -3.5040   -3.0197 C   0  0  0  0  0
   -5.6209   -2.9187   -1.9943 C   0  0  0  0  0
   -5.3986   -3.3000   -0.6704 C   0  0  0  0  0
    2.8987   -2.2446    1.5074 C   0  0  0  0  0
    2.0181   -2.9977    1.1432 O   0  0  0  0  0
    2.9285   -1.5223    2.8781 C   0  0  0  0  0
    3.8529   -0.7900    3.1817 O   0  0  0  0  0
    1.8792   -1.7598    3.6652 O   0  0  0  0  0
    3.9841   -1.9026    0.7802 O   0  0  0  0  0
   -0.6400    0.9690    2.4431 H   0  0  0  0  0
   -0.2821    0.3831    0.8012 H   0  0  0  0  0
   -2.5643    0.5246    0.4042 H   0  0  0  0  0
   -1.9044    2.2436   -0.8913 H   0  0  0  0  0
   -1.7934    4.0424    1.4176 H   0  0  0  0  0
   -3.0231    5.7235    0.2213 H   0  0  0  0  0
   -1.2697    7.6644   -2.9486 H   0  0  0  0  0
    0.4968    5.9144   -3.1667 H   0  0  0  0  0
    0.4851    3.9979   -1.5960 H   0  0  0  0  0
   -2.8592   -1.3197    1.6700 H   0  0  0  0  0
   -6.3637   -2.3613    5.1237 H   0  0  0  0  0
   -7.4094   -0.5851    6.4832 H   0  0  0  0  0
   -6.7809    1.7837    6.1628 H   0  0  0  0  0
   -5.0890    2.4134    4.4773 H   0  0  0  0  0
   -5.0808   -5.1345    1.4859 H   0  0  0  0  0
   -3.3538   -5.3726    1.1575 H   0  0  0  0  0
   -2.9305   -5.5945   -1.1863 H   0  0  0  0  0
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   -5.0586   -3.2110   -4.0516 H   0  0  0  0  0
   -6.3716   -2.1669   -2.2249 H   0  0  0  0  0
   -5.9893   -2.8352    0.1159 H   0  0  0  0  0
    2.0428   -1.2572    4.4896 H   0  0  0  0  0
    4.5476   -1.2736    1.2875 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
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 11 47  1  0  0  0
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 37 60  1  0  0  0
 38 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64860

>  <PubChem CID>
44304213

>  <Formula>
C27H23N3O7S

>  <Molecular Weight>
533.555000

>  <IUPAC Name>
benzyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C(NC(S1)C2=CN=CC=C2)C(=O)C3=CN(C4=CC=CC=C43)C(=O)OCC5=CC=CC=C5.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1[C@H](NC(S1)C2=CN=CC=C2)C(=O)C3=CN(C4=CC=CC=C43)C(=O)OCC5=CC=CC=C5.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H21N3O3S.C2H2O4/c29-23(21-16-32-24(27-21)18-9-6-12-26-13-18)20-14-28(22-11-5-4-10-19(20)22)25(30)31-15-17-7-2-1-3-8-17;3-1(4)2(5)6/h1-14,21,24,27H,15-16H2;(H,3,4)(H,5,6)/t21-,24?;/m0./s1

>  <InChI Key>
BRSMPEQXPMALJX-CHXZROHQSA-N

