
 CHEMBL3343994

 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2290   -4.7408    5.3287 C   0  0  0  0  0
    7.3025   -5.0738    3.9774 C   0  0  0  0  0
    6.2596   -4.7316    3.1158 C   0  0  0  0  0
    5.1349   -4.0473    3.5983 C   0  0  0  0  0
    5.0704   -3.7217    4.9595 C   0  0  0  0  0
    6.1124   -4.0674    5.8199 C   0  0  0  0  0
    4.0183   -3.6453    2.6583 C   0  0  0  0  0
    4.2137   -2.2650    2.0128 C   0  0  0  0  0
    4.0499   -1.1053    3.0160 C   0  0  0  0  0
    3.2777   -1.1200    3.9707 O   0  0  0  0  0
    4.7151    0.0483    2.6923 N   0  0  0  0  0
    5.4828   -2.1531    1.2878 N   0  0  0  0  0
    5.5796   -2.4527   -0.0492 C   0  0  0  0  0
    4.6166   -2.8497   -0.7040 O   0  0  0  0  0
    6.9651   -2.2304   -0.6980 C   0  0  0  0  0
    7.6447   -0.9033   -0.2946 C   0  0  0  0  0
    6.8663    0.3893   -0.4371 C   0  0  0  0  0
    5.6308    0.4879   -1.0857 C   0  0  0  0  0
    4.9160    1.6903   -1.0827 C   0  0  0  0  0
    5.4499    2.8472   -0.5126 C   0  0  0  0  0
    6.7006    2.7622    0.0991 C   0  0  0  0  0
    7.4009    1.5515    0.1414 C   0  0  0  0  0
    4.7507    4.0595   -0.4297 N   0  0  0  0  0
    4.1140    4.5644   -1.4290 C   0  0  0  0  0
    3.9881    4.1344   -2.7062 N   0  0  0  0  0
    3.4272    5.7188   -1.2677 N   0  0  0  0  0
    7.8313   -3.3879   -0.3861 N   0  0  0  0  0
    8.0377   -5.0126    6.0020 H   0  0  0  0  0
    8.1679   -5.6093    3.5962 H   0  0  0  0  0
    6.3245   -5.0066    2.0639 H   0  0  0  0  0
    4.2047   -3.1958    5.3602 H   0  0  0  0  0
    6.0487   -3.8123    6.8746 H   0  0  0  0  0
    3.0638   -3.6802    3.1992 H   0  0  0  0  0
    3.9385   -4.4066    1.8708 H   0  0  0  0  0
    3.4011   -2.1209    1.2879 H   0  0  0  0  0
    5.0607    0.1907    1.7505 H   0  0  0  0  0
    4.4954    0.8737    3.2357 H   0  0  0  0  0
    6.3181   -2.0363    1.8462 H   0  0  0  0  0
    6.7980   -2.2192   -1.7829 H   0  0  0  0  0
    8.5664   -0.7954   -0.8831 H   0  0  0  0  0
    7.9574   -0.9765    0.7571 H   0  0  0  0  0
    5.1687   -0.3626   -1.5812 H   0  0  0  0  0
    3.9217    1.7104   -1.5229 H   0  0  0  0  0
    7.1225    3.6473    0.5695 H   0  0  0  0  0
    8.3638    1.5237    0.6488 H   0  0  0  0  0
    4.7024    3.4677   -2.9769 H   0  0  0  0  0
    3.9387    4.8991   -3.3682 H   0  0  0  0  0
    3.4151    5.9739   -0.2843 H   0  0  0  0  0
    2.4814    5.6535   -1.6245 H   0  0  0  0  0
    8.1211   -3.3635    0.5891 H   0  0  0  0  0
    8.6808   -3.3330   -0.9463 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
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3343994

>  <PubChem CID>
118717468

>  <Formula>
C19H24N6O2

>  <Molecular Weight>
368.441000

>  <IUPAC Name>
(2R)-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+/m1/s1

>  <InChI Key>
JGVSHHWPQVGYRT-CVEARBPZSA-N

