
 CHEMBL3343992

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.4617    0.1225    2.5783 C   0  0  0  0  0
    4.2239    0.9187    1.7282 C   0  0  0  0  0
    4.7274    0.3888    0.5386 C   0  0  0  0  0
    4.4849   -0.9486    0.1858 C   0  0  0  0  0
    3.6948   -1.7298    1.0411 C   0  0  0  0  0
    3.1949   -1.1996    2.2333 C   0  0  0  0  0
    5.0348   -1.4672   -1.1294 C   0  0  0  0  0
    5.3684   -2.9676   -1.1840 C   0  0  0  0  0
    5.8842   -3.3441   -2.5857 C   0  0  0  0  0
    6.3868   -2.5551   -3.3791 O   0  0  0  0  0
    5.7973   -4.6776   -2.8847 N   0  0  0  0  0
    6.3914   -3.3344   -0.2090 N   0  0  0  0  0
    6.5712   -4.6220    0.2455 C   0  0  0  0  0
    5.9200   -5.5675   -0.2023 O   0  0  0  0  0
    7.6307   -4.7571    1.3688 C   0  0  0  0  0
    8.5256   -5.9682    1.1787 C   0  0  0  0  0
    9.6636   -5.9438    0.3522 C   0  0  0  0  0
   10.5100   -7.0529    0.2298 C   0  0  0  0  0
   10.1988   -8.2147    0.9405 C   0  0  0  0  0
    9.0415   -8.2833    1.7175 C   0  0  0  0  0
    8.2127   -7.1674    1.8372 C   0  0  0  0  0
   11.6942   -6.8878   -0.5034 N   0  0  0  0  0
   12.1207   -7.7561   -1.3522 C   0  0  0  0  0
   11.5889   -8.9319   -1.7579 N   0  0  0  0  0
   13.2880   -7.5322   -1.9986 N   0  0  0  0  0
    8.4012   -3.4930    1.5253 N   0  0  0  0  0
    3.0702    0.5334    3.5048 H   0  0  0  0  0
    4.4252    1.9545    1.9886 H   0  0  0  0  0
    5.3139    1.0312   -0.1156 H   0  0  0  0  0
    3.4530   -2.7618    0.8020 H   0  0  0  0  0
    2.5922   -1.8208    2.8910 H   0  0  0  0  0
    5.9444   -0.8990   -1.3692 H   0  0  0  0  0
    4.3024   -1.2296   -1.9121 H   0  0  0  0  0
    4.4692   -3.5670   -0.9959 H   0  0  0  0  0
    5.6996   -5.3465   -2.1197 H   0  0  0  0  0
    6.2500   -4.9944   -3.7303 H   0  0  0  0  0
    6.9213   -2.6129    0.2770 H   0  0  0  0  0
    7.0611   -4.8731    2.3002 H   0  0  0  0  0
    9.9349   -5.0470   -0.1986 H   0  0  0  0  0
   10.8662   -9.0709    0.9029 H   0  0  0  0  0
    8.7979   -9.2002    2.2478 H   0  0  0  0  0
    7.3221   -7.2377    2.4593 H   0  0  0  0  0
   10.5996   -9.0118   -1.5514 H   0  0  0  0  0
   11.7687   -9.1148   -2.7377 H   0  0  0  0  0
   13.7448   -6.7156   -1.6030 H   0  0  0  0  0
   13.9061   -8.3333   -1.9632 H   0  0  0  0  0
    8.9815   -3.3616    0.6972 H   0  0  0  0  0
    9.0602   -3.6318    2.2932 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3343992

>  <PubChem CID>
118717466

>  <Formula>
C18H22N6O2

>  <Molecular Weight>
354.414000

>  <IUPAC Name>
(2S)-2-[[2-amino-2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]-3-phenylpropanamide

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H22N6O2/c19-15(12-7-4-8-13(10-12)23-18(21)22)17(26)24-14(16(20)25)9-11-5-2-1-3-6-11/h1-8,10,14-15H,9,19H2,(H2,20,25)(H,24,26)(H4,21,22,23)/t14-,15?/m0/s1

>  <InChI Key>
YKCDVZGMEHGJGV-MLCCFXAWSA-N

