
 CHEMBL164361

 59 62  0  0  0  0  0  0  0  0999 V2000
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    4.1593    0.9413    0.8016 N   0  0  0  0  0
    4.9196    1.2455   -0.3578 C   0  0  0  0  0
    4.4744    2.2181   -1.2749 C   0  0  0  0  0
    5.2402    2.5955   -2.3840 C   0  0  0  0  0
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    6.9959    1.1114   -1.6775 C   0  0  0  0  0
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    6.7952   -0.2297    0.3622 N   0  0  0  0  0
    8.0177   -0.1690    0.5609 O   0  0  0  0  0
    6.0345   -1.0637    0.8760 O   0  0  0  0  0
    0.1229    1.1516   -1.0218 C   0  0  0  0  0
    1.0926    0.4353   -1.2913 O   0  0  0  0  0
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   -1.7835   -0.8487   -2.9129 C   0  0  0  0  0
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   -0.6247    2.0196   -5.0776 C   0  0  0  0  0
   -2.5585    1.7711    2.3056 H   0  0  0  0  0
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    4.8533    3.3387   -3.0774 H   0  0  0  0  0
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    0.4426    1.8302   -4.9762 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
 11 44  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
CHEMBL164361

>  <PubChem CID>
44375297

>  <Formula>
C25H25N5O3S

>  <Molecular Weight>
475.567000

>  <IUPAC Name>
(2R)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=S)NNC2=CC=CC=C2[N+](=O)[O-])C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1C[C@@H](N(C1)C(=S)NNC2=CC=CC=C2[N+](=O)[O-])C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H25N5O3S/c31-24(26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19)22-16-9-17-29(22)25(34)28-27-20-14-7-8-15-21(20)30(32)33/h1-8,10-15,22-23,27H,9,16-17H2,(H,26,31)(H,28,34)/t22-/m1/s1

>  <InChI Key>
RDLJFYDPHNQKHM-JOCHJYFZSA-N

