
 CHEMBL2208298

 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.5512   -0.2085    2.6760 C   0  0  0  0  0
    0.0473    0.8926    2.0682 C   0  0  0  0  0
    1.3598    0.8045    1.6047 C   0  0  0  0  0
    2.0835   -0.3900    1.7368 C   0  0  0  0  0
    1.4723   -1.4921    2.3466 C   0  0  0  0  0
    0.1614   -1.3985    2.8178 C   0  0  0  0  0
    3.4974   -0.4836    1.2166 C   0  0  0  0  0
    3.6239   -1.0697   -0.1990 C   0  0  0  0  0
    2.9369   -0.1702   -1.2382 C   0  0  0  0  0
    3.5183    0.7464   -1.8178 O   0  0  0  0  0
    1.6194   -0.4236   -1.4840 N   0  0  0  0  0
    5.0303   -1.1235   -0.5949 N   0  0  0  0  0
    5.8451   -2.2024   -0.3589 C   0  0  0  0  0
    5.4363   -3.2576    0.1239 O   0  0  0  0  0
    7.3308   -1.9563   -0.6889 C   0  0  0  0  0
    8.0660   -1.3710    0.5262 C   0  0  0  0  0
    7.5816    0.0260    0.9376 C   0  0  0  0  0
    8.4016    0.5944    2.0966 C   0  0  0  0  0
    8.1838   -0.2487    3.2658 N   0  0  0  0  0
    9.0249   -0.2276    4.2241 C   0  0  0  0  0
   10.1544    0.4953    4.3854 N   0  0  0  0  0
    8.8325   -1.0212    5.2996 N   0  0  0  0  0
    7.9168   -3.2399   -1.0678 N   0  0  0  0  0
    9.0752   -3.3175   -1.8061 C   0  0  0  0  0
    9.6570   -2.3288   -2.2406 O   0  0  0  0  0
    9.6444   -4.6787   -2.0290 C   0  0  0  0  0
   11.0276   -4.7683   -2.2739 C   0  0  0  0  0
   11.5586   -6.0466   -2.4653 C   0  0  0  0  0
   10.7889   -7.2041   -2.4359 C   0  0  0  0  0
    9.4081   -7.1021   -2.2137 C   0  0  0  0  0
    8.8441   -5.8314   -2.0143 C   0  0  0  0  0
   11.5675   -8.3149   -2.6476 N   0  0  0  0  0
   12.7881   -7.8562   -2.8052 C   0  0  0  0  0
   12.8322   -6.4937   -2.7095 N   0  0  0  0  0
   -1.5701   -0.1363    3.0477 H   0  0  0  0  0
   -0.5047    1.8231    1.9615 H   0  0  0  0  0
    1.8150    1.6761    1.1369 H   0  0  0  0  0
    2.0180   -2.4255    2.4730 H   0  0  0  0  0
   -0.3026   -2.2528    3.3044 H   0  0  0  0  0
    4.0886   -1.0866    1.9196 H   0  0  0  0  0
    3.9536    0.5158    1.2492 H   0  0  0  0  0
    3.1987   -2.0786   -0.2495 H   0  0  0  0  0
    1.0613   -0.9944   -0.8604 H   0  0  0  0  0
    1.1337    0.2098   -2.1052 H   0  0  0  0  0
    5.3970   -0.2981   -1.0620 H   0  0  0  0  0
    7.4099   -1.2788   -1.5472 H   0  0  0  0  0
    9.1404   -1.3181    0.3090 H   0  0  0  0  0
    7.9594   -2.0610    1.3736 H   0  0  0  0  0
    6.5321   -0.0130    1.2458 H   0  0  0  0  0
    7.6500    0.7065    0.0813 H   0  0  0  0  0
    8.0592    1.6130    2.3121 H   0  0  0  0  0
    9.4540    0.6372    1.7972 H   0  0  0  0  0
   10.4869    0.9552    3.5488 H   0  0  0  0  0
   10.8935   -0.0456    4.8191 H   0  0  0  0  0
    7.9098   -1.4432    5.2528 H   0  0  0  0  0
    8.9554   -0.5250    6.1731 H   0  0  0  0  0
    7.5424   -4.0532   -0.5922 H   0  0  0  0  0
   11.6524   -3.8807   -2.3041 H   0  0  0  0  0
    8.7946   -7.9966   -2.2032 H   0  0  0  0  0
    7.7688   -5.7665   -1.8714 H   0  0  0  0  0
   13.6707   -8.4542   -2.9901 H   0  0  0  0  0
   13.6571   -5.9185   -2.7998 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208298

>  <PubChem CID>
71454351

>  <Formula>
C23H28N8O3

>  <Molecular Weight>
464.530000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3H-benzimidazole-5-carboxamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC3=C(C=C2)N=CN3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=CC3=C(C=C2)N=CN3

>  <InChI Std. ID>
InChI=1S/C23H28N8O3/c24-20(32)19(11-14-5-2-1-3-6-14)31-22(34)17(7-4-10-27-23(25)26)30-21(33)15-8-9-16-18(12-15)29-13-28-16/h1-3,5-6,8-9,12-13,17,19H,4,7,10-11H2,(H2,24,32)(H,28,29)(H,30,33)(H,31,34)(H4,25,26,27)/t17-,19-/m0/s1

>  <InChI Key>
QGPBVFGABUAOKY-HKUYNNGSSA-N

