
 CHEMBL351387

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.4044    3.2190    0.6960 C   0  0  0  0  0
   -0.7648    3.4748   -0.6572 C   0  0  0  0  0
    0.1911    2.2955   -0.8227 C   0  0  0  0  0
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    1.9437    1.6134    0.8780 C   0  0  0  0  0
    3.2096    1.4451   -0.2158 S   0  0  0  0  0
    2.2691    1.2832    2.1642 N   0  0  0  0  0
    1.3427    1.0483    3.1791 N   0  0  0  0  0
    1.8794    1.0177    4.4957 C   0  0  0  0  0
    3.0863    1.6724    4.8054 C   0  0  0  0  0
    3.6087    1.6784    6.1051 C   0  0  0  0  0
    2.9127    1.0700    7.1446 C   0  0  0  0  0
    1.6782    0.4806    6.8931 C   0  0  0  0  0
    1.1619    0.4709    5.5851 C   0  0  0  0  0
   -0.1578   -0.1169    5.3862 N   0  0  0  0  0
   -0.9882    0.0118    6.2975 O   0  0  0  0  0
   -0.3628   -0.7204    4.3186 O   0  0  0  0  0
   -0.4967    1.0648   -1.4734 C   0  0  0  0  0
   -1.4378    1.1696   -2.2564 O   0  0  0  0  0
    0.1385   -0.1331   -1.2349 N   0  0  0  0  0
   -0.3506   -1.4183   -1.7163 C   0  0  0  0  0
    0.7568   -2.2445   -2.3866 C   0  0  0  0  0
    0.4416   -3.4834   -2.9773 C   0  0  0  0  0
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    3.0890   -2.6266   -3.0090 C   0  0  0  0  0
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   -2.4592   -3.2885    1.6031 C   0  0  0  0  0
   -1.2522   -3.8303    1.1708 C   0  0  0  0  0
   -0.5524   -3.2357    0.1172 C   0  0  0  0  0
   -1.7765    4.1352    1.1647 H   0  0  0  0  0
   -2.2497    2.5299    0.5903 H   0  0  0  0  0
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    1.0117    2.5824   -1.4871 H   0  0  0  0  0
   -0.7224    1.7675    2.1253 H   0  0  0  0  0
    0.2108    3.2984    2.1526 H   0  0  0  0  0
    3.1828    0.8494    2.2811 H   0  0  0  0  0
    0.7319    0.2394    2.9859 H   0  0  0  0  0
    3.6464    2.2013    4.0362 H   0  0  0  0  0
    4.5578    2.1727    6.3009 H   0  0  0  0  0
    3.3223    1.0782    8.1521 H   0  0  0  0  0
    1.1225    0.0366    7.7172 H   0  0  0  0  0
    0.8084   -0.1588   -0.4796 H   0  0  0  0  0
   -1.0965   -1.2332   -2.5008 H   0  0  0  0  0
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    3.5350   -4.4967   -3.9730 H   0  0  0  0  0
    4.1184   -2.2781   -3.0296 H   0  0  0  0  0
    2.3944   -0.8559   -2.0507 H   0  0  0  0  0
   -2.7128   -0.6971   -0.5734 H   0  0  0  0  0
   -3.9075   -1.7217    1.3230 H   0  0  0  0  0
   -2.9959   -3.7449    2.4301 H   0  0  0  0  0
   -0.8505   -4.7160    1.6554 H   0  0  0  0  0
    0.3962   -3.6780   -0.1775 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
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 27 53  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  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>
CHEMBL351387

>  <PubChem CID>
10344874

>  <Formula>
C25H25N5O3S

>  <Molecular Weight>
475.567000

>  <IUPAC Name>
(2S)-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-/m0/s1

>  <InChI Key>
RDLJFYDPHNQKHM-QFIPXVFZSA-N

