
 CHEMBL3342690

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.1748    1.2924    3.5095 C   0  0  0  0  0
    2.0478    0.1909    3.0315 C   0  0  0  0  0
    2.3207   -0.2560    1.7511 C   0  0  0  0  0
    3.0574   -1.4292    1.8146 N   0  0  0  0  0
    3.3083   -1.6549    3.0954 C   0  0  0  0  0
    2.8102   -0.6084    3.8531 N   0  0  0  0  0
    3.0663   -0.3718    5.2567 C   0  0  0  0  0
    4.0638   -2.8457    3.6876 C   0  0  0  0  0
    3.2876   -3.5922    4.7850 C   0  0  0  0  0
    3.9987   -4.2398    5.8135 C   0  0  0  0  0
    3.3262   -4.9478    6.8108 C   0  0  0  0  0
    1.9358   -5.0163    6.8017 C   0  0  0  0  0
    1.2156   -4.3935    5.7853 C   0  0  0  0  0
    1.8847   -3.6986    4.7753 C   0  0  0  0  0
    4.6714   -3.7763    2.6248 C   0  0  0  0  0
    4.2228   -5.0919    2.4138 C   0  0  0  0  0
    4.8355   -5.9186    1.4681 C   0  0  0  0  0
    5.8945   -5.4408    0.7025 C   0  0  0  0  0
    6.3412   -4.1339    0.8800 C   0  0  0  0  0
    5.7376   -3.3101    1.8329 C   0  0  0  0  0
    1.9144    0.3639    0.4834 C   0  0  0  0  0
    1.3768    1.4659    0.4073 O   0  0  0  0  0
    2.2107   -0.4031   -0.6105 N   0  0  0  0  0
    1.9068   -0.0103   -1.9832 C   0  0  0  0  0
    3.1746    0.5649   -2.6315 C   0  0  0  0  0
    2.9758    1.0943   -4.0584 C   0  0  0  0  0
    4.2510    1.7235   -4.6274 C   0  0  0  0  0
    5.3051    0.7097   -4.6377 N   0  0  0  0  0
    6.4798    1.0490   -5.0008 C   0  0  0  0  0
    6.9516    2.2368   -5.4381 N   0  0  0  0  0
    7.4788    0.1404   -4.9593 N   0  0  0  0  0
    1.3609   -1.2196   -2.7538 C   0  0  0  0  0
    0.8431   -1.2030   -3.8637 O   0  0  0  0  0
    1.5236   -2.3991   -2.1159 O   0  0  0  0  0
    0.6674    1.0116    4.4383 H   0  0  0  0  0
    0.3873    1.5182    2.7820 H   0  0  0  0  0
    1.7543    2.2010    3.6850 H   0  0  0  0  0
    2.8540    0.6735    5.4998 H   0  0  0  0  0
    4.1227   -0.5631    5.4622 H   0  0  0  0  0
    2.4249   -1.0240    5.8502 H   0  0  0  0  0
    4.9313   -2.4000    4.2025 H   0  0  0  0  0
    5.0866   -4.2127    5.8278 H   0  0  0  0  0
    3.8902   -5.4546    7.5906 H   0  0  0  0  0
    1.4128   -5.5669    7.5789 H   0  0  0  0  0
    0.1307   -4.4546    5.7714 H   0  0  0  0  0
    1.3000   -3.2445    3.9782 H   0  0  0  0  0
    3.3948   -5.5022    2.9877 H   0  0  0  0  0
    4.4798   -6.9371    1.3304 H   0  0  0  0  0
    6.3652   -6.0828   -0.0356 H   0  0  0  0  0
    7.1576   -3.7520    0.2728 H   0  0  0  0  0
    6.0947   -2.2888    1.9470 H   0  0  0  0  0
    2.6107   -1.3235   -0.4320 H   0  0  0  0  0
    1.1128    0.7441   -1.9608 H   0  0  0  0  0
    3.9544   -0.2075   -2.6308 H   0  0  0  0  0
    3.5517    1.3841   -2.0049 H   0  0  0  0  0
    2.1746    1.8419   -4.0676 H   0  0  0  0  0
    2.6702    0.2787   -4.7216 H   0  0  0  0  0
    4.5401    2.5853   -4.0164 H   0  0  0  0  0
    4.0474    2.0699   -5.6473 H   0  0  0  0  0
    6.2291    2.8819   -5.7311 H   0  0  0  0  0
    7.6522    2.1238   -6.1621 H   0  0  0  0  0
    7.1501   -0.6943   -4.4821 H   0  0  0  0  0
    8.3041    0.5053   -4.4986 H   0  0  0  0  0
    1.1389   -3.0556   -2.7336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342690

>  <PubChem CID>
101886250

>  <Formula>
C25H30N6O3

>  <Molecular Weight>
462.554000

>  <IUPAC Name>
(2S)-2-[(2-benzhydryl-1,5-dimethylimidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=C(N1C)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(N1C)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H30N6O3/c1-16-21(23(32)29-19(24(33)34)14-9-15-28-25(26)27)30-22(31(16)2)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3,(H,29,32)(H,33,34)(H4,26,27,28)/t19-/m0/s1

>  <InChI Key>
PEHKXYVHFLFHLR-IBGZPJMESA-N

