
 CHEMBL3343991

 48 49  0  0  0  0  0  0  0  0999 V2000
    0.4323   -0.4299    1.5090 C   0  0  0  0  0
   -0.1070    0.9698    1.8211 C   0  0  0  0  0
    0.3480    1.8364    0.6477 C   0  0  0  0  0
    0.6047    0.8892   -0.4435 N   0  0  0  0  0
    1.2463   -0.2700    0.2331 C   0  0  0  0  0
    1.1823   -1.5223   -0.6499 C   0  0  0  0  0
    1.9387   -2.4756   -0.5045 O   0  0  0  0  0
    0.1759   -1.4815   -1.5852 N   0  0  0  0  0
   -0.1590   -2.5920   -2.4791 C   0  0  0  0  0
   -1.6747   -2.6736   -2.7402 C   0  0  0  0  0
   -2.4914   -3.0864   -1.5336 C   0  0  0  0  0
   -2.6916   -2.2065   -0.4599 C   0  0  0  0  0
   -3.4293   -2.6007    0.6569 C   0  0  0  0  0
   -3.9974   -3.8706    0.7041 C   0  0  0  0  0
   -3.8253   -4.7477   -0.3652 C   0  0  0  0  0
   -3.0723   -4.3602   -1.4756 C   0  0  0  0  0
    0.5630   -2.4581   -3.8378 C   0  0  0  0  0
    0.4362   -3.2631   -4.7564 O   0  0  0  0  0
    1.3488   -1.3515   -4.0069 N   0  0  0  0  0
    0.4061    1.5044    3.1604 C   0  0  0  0  0
   -0.1425    2.8385    3.3772 N   0  0  0  0  0
    0.5063    3.6721    4.0962 C   0  0  0  0  0
    1.6788    3.5327    4.7527 N   0  0  0  0  0
    0.0243    4.9195    4.2780 N   0  0  0  0  0
    1.0489   -0.8371    2.3182 H   0  0  0  0  0
   -0.4061   -1.1233    1.3707 H   0  0  0  0  0
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   -0.4174    2.5635    0.3593 H   0  0  0  0  0
    1.2685    2.3859    0.8802 H   0  0  0  0  0
    1.2641    1.3083   -1.1002 H   0  0  0  0  0
    2.2953   -0.0350    0.4482 H   0  0  0  0  0
   -0.3006   -0.5859   -1.6766 H   0  0  0  0  0
    0.2024   -3.5225   -2.0238 H   0  0  0  0  0
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    1.6856   -0.8662   -3.1866 H   0  0  0  0  0
    1.9089   -1.3194   -4.8479 H   0  0  0  0  0
    1.5023    1.5006    3.1487 H   0  0  0  0  0
    0.0750    0.8424    3.9705 H   0  0  0  0  0
    1.9586    2.5737    4.9116 H   0  0  0  0  0
    1.6973    4.0586    5.6193 H   0  0  0  0  0
   -0.7796    5.0711    3.6756 H   0  0  0  0  0
    0.7249    5.6341    4.1245 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
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  8  9  1  0  0  0
  8 32  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3343991

>  <PubChem CID>
118717465

>  <Formula>
C16H24N6O2

>  <Molecular Weight>
332.408000

>  <IUPAC Name>
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[(diaminomethylideneamino)methyl]pyrrolidine-2-carboxamide

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(CNC1C(=O)NC(CC2=CC=CC=C2)C(=O)N)CN=C(N)N

>  <Isomeric SMILES>
C1[C@@H](CN[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C16H24N6O2/c17-14(23)12(6-10-4-2-1-3-5-10)22-15(24)13-7-11(8-20-13)9-21-16(18)19/h1-5,11-13,20H,6-9H2,(H2,17,23)(H,22,24)(H4,18,19,21)/t11-,12-,13-/m0/s1

>  <InChI Key>
BFLKQEFSKSGPPF-AVGNSLFASA-N

