
 CHEMBL64860

 53 57  0  0  0  0  0  0  0  0999 V2000
   -0.0601    2.2473    4.4407 C   0  0  0  0  0
   -1.0669    1.1747    4.0351 C   0  0  0  0  0
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    0.0076    1.4135    1.9154 C   0  0  0  0  0
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    0.8950    0.7438    0.8842 C   0  0  0  0  0
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    1.0375   -0.9656   -0.8547 N   0  0  0  0  0
    2.3184   -0.6031   -1.0642 C   0  0  0  0  0
    2.9508    0.4049   -0.3605 C   0  0  0  0  0
    2.2289    1.0831    0.6212 C   0  0  0  0  0
   -2.4656    1.7627    3.7383 C   0  0  0  0  0
   -2.6115    2.9512    3.4522 O   0  0  0  0  0
   -3.6291    0.8750    3.8525 C   0  0  0  0  0
   -3.6210   -0.4985    3.7266 C   0  0  0  0  0
   -4.9071   -1.0030    3.8737 N   0  0  0  0  0
   -5.7509    0.0720    4.1625 C   0  0  0  0  0
   -7.1285    0.1118    4.4562 C   0  0  0  0  0
   -7.7258    1.3478    4.7174 C   0  0  0  0  0
   -6.9818    2.5192    4.6808 C   0  0  0  0  0
   -5.6164    2.4791    4.3869 C   0  0  0  0  0
   -4.9815    1.2429    4.1299 C   0  0  0  0  0
   -5.2782   -2.3618    3.7610 C   0  0  0  0  0
   -6.4367   -2.7346    3.8522 O   0  0  0  0  0
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   -5.6905   -6.1233    6.7852 C   0  0  0  0  0
   -5.6120   -5.6948    5.4598 C   0  0  0  0  0
   -0.5148    3.1235    4.9108 H   0  0  0  0  0
    0.6883    1.8332    5.1241 H   0  0  0  0  0
   -1.1913    0.4891    4.8830 H   0  0  0  0  0
    0.3037   -0.0910    3.2095 H   0  0  0  0  0
   -0.8267    1.8788    1.3765 H   0  0  0  0  0
   -0.6691   -0.6085    0.2337 H   0  0  0  0  0
    2.8397   -1.1585   -1.8383 H   0  0  0  0  0
    3.9827    0.6636   -0.5712 H   0  0  0  0  0
    2.7322    1.8789    1.1640 H   0  0  0  0  0
   -2.8026   -1.1726    3.5065 H   0  0  0  0  0
   -7.7301   -0.7929    4.4911 H   0  0  0  0  0
   -8.7873    1.3894    4.9513 H   0  0  0  0  0
   -7.4606    3.4738    4.8843 H   0  0  0  0  0
   -5.0444    3.4042    4.3648 H   0  0  0  0  0
   -3.5531   -5.0140    3.0687 H   0  0  0  0  0
   -5.2957   -4.7918    2.9937 H   0  0  0  0  0
   -2.5062   -4.2971    5.5402 H   0  0  0  0  0
   -2.6587   -5.0560    7.8882 H   0  0  0  0  0
   -4.6962   -6.2196    8.6922 H   0  0  0  0  0
   -6.5859   -6.6283    7.1386 H   0  0  0  0  0
   -6.4582   -5.8643    4.7967 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
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 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64860

>  <PubChem CID>
10252852

>  <Formula>
C25H21N3O3S

>  <Molecular Weight>
443.521000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <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

>  <InChI Std. ID>
InChI=1S/C25H21N3O3S/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/h1-14,21,24,27H,15-16H2/t21-,24?/m0/s1

>  <InChI Key>
BOQGBGXXEKCWEY-XEGCMXMBSA-N

