
 CHEMBL3343993

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.4727    0.2776   -4.7739 C   0  0  0  0  0
    1.7518   -0.8948   -4.5623 C   0  0  0  0  0
    1.6684   -1.4454   -3.2824 C   0  0  0  0  0
    2.3201   -0.8349   -2.1975 C   0  0  0  0  0
    3.0421    0.3416   -2.4260 C   0  0  0  0  0
    3.1143    0.8996   -3.7046 C   0  0  0  0  0
    2.2180   -1.4155   -0.8018 C   0  0  0  0  0
    3.0032   -2.7178   -0.5652 C   0  0  0  0  0
    2.3386   -3.9414   -1.2229 C   0  0  0  0  0
    1.1261   -4.1208   -1.2838 O   0  0  0  0  0
    3.1978   -4.9213   -1.6447 N   0  0  0  0  0
    4.4103   -2.6178   -0.9477 N   0  0  0  0  0
    5.3624   -2.0724   -0.1167 C   0  0  0  0  0
    5.1092   -1.6714    1.0167 O   0  0  0  0  0
    6.7847   -2.0896   -0.7146 C   0  0  0  0  0
    7.6795   -1.0847    0.0321 C   0  0  0  0  0
    9.0250   -0.8794   -0.6258 C   0  0  0  0  0
   10.1497   -1.5847   -0.1822 C   0  0  0  0  0
   11.3889   -1.3958   -0.7992 C   0  0  0  0  0
   11.5378   -0.5017   -1.8616 C   0  0  0  0  0
   10.4193    0.2257   -2.2811 C   0  0  0  0  0
    9.1693    0.0248   -1.6856 C   0  0  0  0  0
   12.8249   -0.3048   -2.3826 N   0  0  0  0  0
   13.0679   -0.2991   -3.6471 C   0  0  0  0  0
   12.2437   -0.4820   -4.7046 N   0  0  0  0  0
   14.3320   -0.0909   -4.0810 N   0  0  0  0  0
    7.2848   -3.4865   -0.6435 N   0  0  0  0  0
    2.5220    0.7129   -5.7680 H   0  0  0  0  0
    1.2385   -1.3757   -5.3907 H   0  0  0  0  0
    1.0691   -2.3415   -3.1394 H   0  0  0  0  0
    3.5382    0.8517   -1.6008 H   0  0  0  0  0
    3.6609    1.8252   -3.8653 H   0  0  0  0  0
    1.1562   -1.5585   -0.5638 H   0  0  0  0  0
    2.5780   -0.6619   -0.0876 H   0  0  0  0  0
    2.9741   -2.9296    0.5126 H   0  0  0  0  0
    4.1625   -4.9204   -1.3320 H   0  0  0  0  0
    2.7912   -5.7914   -1.9597 H   0  0  0  0  0
    4.6563   -2.8119   -1.9123 H   0  0  0  0  0
    6.7125   -1.8075   -1.7711 H   0  0  0  0  0
    7.8227   -1.3924    1.0776 H   0  0  0  0  0
    7.1720   -0.1124    0.0886 H   0  0  0  0  0
   10.0770   -2.2735    0.6559 H   0  0  0  0  0
   12.2612   -1.9350   -0.4347 H   0  0  0  0  0
   10.5219    0.9683   -3.0678 H   0  0  0  0  0
    8.3176    0.6019   -2.0401 H   0  0  0  0  0
   11.3703   -0.9305   -4.4546 H   0  0  0  0  0
   12.6999   -0.9749   -5.4646 H   0  0  0  0  0
   14.9222    0.1665   -3.2954 H   0  0  0  0  0
   14.3785    0.6184   -4.8028 H   0  0  0  0  0
    7.3435   -3.7485    0.3437 H   0  0  0  0  0
    8.2493   -3.4969   -0.9769 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
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 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3343993

>  <PubChem CID>
118717467

>  <Formula>
C19H24N6O2

>  <Molecular Weight>
368.441000

>  <IUPAC Name>
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)N=C(N)N)N

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

>  <InChI Std. ID>
InChI=1S/C19H24N6O2/c20-15(10-13-6-8-14(9-7-13)24-19(22)23)18(27)25-16(17(21)26)11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20H2,(H2,21,26)(H,25,27)(H4,22,23,24)/t15-,16-/m0/s1

>  <InChI Key>
JGVSHHWPQVGYRT-HOTGVXAUSA-N

