
 CHEMBL2440903

116118  0  0  0  0  0  0  0  0999 V2000
   11.6533   -4.2490   -2.6461 C   0  0  0  0  0
   10.8188   -5.2458   -2.1476 C   0  0  0  0  0
    9.7399   -4.9097   -1.3264 C   0  0  0  0  0
    9.4773   -3.5689   -0.9927 C   0  0  0  0  0
   10.3395   -2.5800   -1.4919 C   0  0  0  0  0
   11.4144   -2.9173   -2.3177 C   0  0  0  0  0
    8.3082   -3.2321   -0.0671 C   0  0  0  0  0
    8.7654   -2.9625    1.3680 C   0  0  0  0  0
    9.1248   -1.6819    1.8172 C   0  0  0  0  0
    9.5635   -1.4790    3.1279 C   0  0  0  0  0
    9.6649   -2.5541    4.0065 C   0  0  0  0  0
    9.3308   -3.8346    3.5748 C   0  0  0  0  0
    8.8869   -4.0384    2.2663 C   0  0  0  0  0
    7.3805   -2.1287   -0.6343 C   0  0  0  0  0
    7.7563   -0.9881   -0.9090 O   0  0  0  0  0
    6.0629   -2.5074   -0.8062 N   0  0  0  0  0
    5.0335   -1.5678   -1.2523 C   0  0  0  0  0
    4.4507   -2.0219   -2.5946 C   0  0  0  0  0
    3.4349   -1.0118   -3.1450 C   0  0  0  0  0
    2.9192   -1.3855   -4.5330 C   0  0  0  0  0
    2.0649   -2.5643   -4.4461 N   0  0  0  0  0
    2.4842   -3.7112   -4.8240 C   0  0  0  0  0
    3.6885   -4.0466   -5.3447 N   0  0  0  0  0
    1.5525   -4.6993   -4.6425 N   0  0  0  0  0
    1.6321   -6.0175   -5.0317 C   0  0  0  0  0
    2.5395   -6.4809   -5.7159 O   0  0  0  0  0
    0.5702   -6.7672   -4.5725 N   0  0  0  0  0
    0.4347   -8.1493   -5.0166 C   0  0  0  0  0
   -0.6364   -8.9076   -4.2296 C   0  0  0  0  0
   -0.3259   -8.9967   -2.8118 N   0  0  0  0  0
    0.4893   -9.9985   -2.3323 C   0  0  0  0  0
    0.9079  -10.9177   -3.0276 O   0  0  0  0  0
    0.7676   -9.9136   -0.8499 C   0  0  0  0  0
    0.0626  -11.0578   -0.1408 C   0  0  0  0  0
    0.2636  -10.9581    1.3492 C   0  0  0  0  0
    1.2564  -11.4420    1.8947 O   0  0  0  0  0
   -0.6314  -10.2807    2.1161 N   0  0  0  0  0
   -1.8166   -9.5224    1.7459 C   0  0  0  0  0
   -1.6760   -8.0215    2.0521 C   0  0  0  0  0
   -1.4191   -7.7640    3.4611 N   0  0  0  0  0
   -0.2192   -7.6678    4.1064 C   0  0  0  0  0
   -0.2251   -7.6318    5.3361 O   0  0  0  0  0
    1.0509   -7.5605    3.2871 C   0  0  0  0  0
    2.2500   -8.0578    4.0875 C   0  0  0  0  0
    3.4621   -8.0433    3.2658 N   0  0  0  0  0
    3.9604   -1.5337   -0.1488 C   0  0  0  0  0
    3.1619   -2.4620    0.0098 O   0  0  0  0  0
    3.9611   -0.5227    0.7678 N   0  0  0  0  0
    4.8712    0.5993    0.8789 C   0  0  0  0  0
    4.4340    1.7693    0.0365 C   0  0  0  0  0
    3.2744    2.4883    0.3524 C   0  0  0  0  0
    2.8582    3.5560   -0.4495 C   0  0  0  0  0
    3.5836    3.9257   -1.5925 C   0  0  0  0  0
    4.7496    3.2109   -1.8960 C   0  0  0  0  0
    5.1746    2.1543   -1.0870 C   0  0  0  0  0
    3.0628    5.0594   -2.4476 C   0  0  0  0  0
    3.8965    5.3739   -3.5855 N   0  0  0  0  0
    3.6703    4.8472   -4.8174 C   0  0  0  0  0
    2.7419    4.1157   -5.1249 O   0  0  0  0  0
    4.6022    5.2252   -5.7270 N   0  0  0  0  0
   12.4929   -4.5097   -3.2849 H   0  0  0  0  0
   11.0103   -6.2869   -2.3943 H   0  0  0  0  0
    9.1099   -5.7090   -0.9422 H   0  0  0  0  0
   10.1850   -1.5325   -1.2418 H   0  0  0  0  0
   12.0673   -2.1369   -2.6997 H   0  0  0  0  0
    7.6789   -4.1338   -0.0195 H   0  0  0  0  0
    9.0799   -0.8228    1.1514 H   0  0  0  0  0
    9.8357   -0.4798    3.4580 H   0  0  0  0  0
   10.0139   -2.3954    5.0232 H   0  0  0  0  0
    9.4229   -4.6779    4.2545 H   0  0  0  0  0
    8.6463   -5.0511    1.9493 H   0  0  0  0  0
    5.7411   -3.4123   -0.4814 H   0  0  0  0  0
    5.4753   -0.5841   -1.3940 H   0  0  0  0  0
    3.9855   -3.0084   -2.4862 H   0  0  0  0  0
    5.2688   -2.1382   -3.3178 H   0  0  0  0  0
    3.9072   -0.0239   -3.2065 H   0  0  0  0  0
    2.5874   -0.9195   -2.4555 H   0  0  0  0  0
    3.7486   -1.4828   -5.2398 H   0  0  0  0  0
    2.3040   -0.5601   -4.9103 H   0  0  0  0  0
    4.2102   -3.3383   -5.8375 H   0  0  0  0  0
    3.7232   -4.9668   -5.7859 H   0  0  0  0  0
    0.7260   -4.3644   -4.1787 H   0  0  0  0  0
   -0.2773   -6.2561   -4.3778 H   0  0  0  0  0
    1.4086   -8.6435   -4.9243 H   0  0  0  0  0
    0.1696   -8.1247   -6.0796 H   0  0  0  0  0
   -0.7503   -9.9171   -4.6395 H   0  0  0  0  0
   -1.6010   -8.3954   -4.3087 H   0  0  0  0  0
   -0.4162   -8.1514   -2.2649 H   0  0  0  0  0
    0.4439   -8.9470   -0.4487 H   0  0  0  0  0
    1.8525   -9.9673   -0.7015 H   0  0  0  0  0
    0.4689  -12.0229   -0.4695 H   0  0  0  0  0
   -1.0019  -11.0949   -0.3906 H   0  0  0  0  0
   -0.4013  -10.3160    3.1043 H   0  0  0  0  0
   -2.6410   -9.9425    2.3326 H   0  0  0  0  0
   -2.0514   -9.6544    0.6886 H   0  0  0  0  0
   -2.6145   -7.5137    1.8062 H   0  0  0  0  0
   -0.8850   -7.5746    1.4438 H   0  0  0  0  0
   -2.2011   -7.8129    4.1054 H   0  0  0  0  0
    1.1828   -6.5074    3.0118 H   0  0  0  0  0
    0.9710   -8.1414    2.3662 H   0  0  0  0  0
    2.0709   -9.0796    4.4428 H   0  0  0  0  0
    2.4080   -7.4291    4.9706 H   0  0  0  0  0
    3.3690   -8.7377    2.5224 H   0  0  0  0  0
    4.2437   -8.3671    3.8365 H   0  0  0  0  0
    3.2120   -0.5926    1.4431 H   0  0  0  0  0
    5.8848    0.2782    0.6244 H   0  0  0  0  0
    4.8890    0.8999    1.9326 H   0  0  0  0  0
    2.6804    2.2170    1.2222 H   0  0  0  0  0
    1.9480    4.0910   -0.1842 H   0  0  0  0  0
    5.3391    3.4518   -2.7764 H   0  0  0  0  0
    6.0871    1.6242   -1.3567 H   0  0  0  0  0
    3.0114    5.9698   -1.8397 H   0  0  0  0  0
    2.0527    4.8150   -2.7955 H   0  0  0  0  0
    4.6624    6.0154   -3.4606 H   0  0  0  0  0
    5.5489    5.3673   -5.4117 H   0  0  0  0  0
    4.5084    4.7501   -6.6163 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 61  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  3  4  2  0  0  0
  3 63  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 64  1  0  0  0
  6 65  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 66  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
 10 11  2  0  0  0
 10 68  1  0  0  0
 11 12  1  0  0  0
 11 69  1  0  0  0
 12 13  2  0  0  0
 12 70  1  0  0  0
 13 71  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 72  1  0  0  0
 17 46  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 19  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 20  1  0  0  0
 19 76  1  0  0  0
 19 77  1  0  0  0
 20 21  1  0  0  0
 20 78  1  0  0  0
 20 79  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 80  1  0  0  0
 23 81  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 28 29  1  0  0  0
 28 84  1  0  0  0
 28 85  1  0  0  0
 29 30  1  0  0  0
 29 86  1  0  0  0
 29 87  1  0  0  0
 30 31  1  0  0  0
 30 88  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 89  1  0  0  0
 33 90  1  0  0  0
 34 35  1  0  0  0
 34 91  1  0  0  0
 34 92  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 93  1  0  0  0
 38 39  1  0  0  0
 38 94  1  0  0  0
 38 95  1  0  0  0
 39 40  1  0  0  0
 39 96  1  0  0  0
 39 97  1  0  0  0
 40 41  1  0  0  0
 40 98  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 43100  1  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 44102  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 49  1  0  0  0
 48105  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 49107  1  0  0  0
 50 51  2  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51108  1  0  0  0
 52 53  2  0  0  0
 52109  1  0  0  0
 53 54  1  0  0  0
 53 56  1  0  0  0
 54 55  2  0  0  0
 54110  1  0  0  0
 55111  1  0  0  0
 56 57  1  0  0  0
 56112  1  0  0  0
 56113  1  0  0  0
 57 58  1  0  0  0
 57114  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60115  1  0  0  0
 60116  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2440903

>  <PubChem CID>
73354092

>  <Formula>
C41H56N12O7

>  <Molecular Weight>
828.976000

>  <IUPAC Name>
N-[2-(3-aminopropanoylamino)ethyl]-N'-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]butanediamide

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)NC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)NC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C41H56N12O7/c42-20-19-35(56)47-23-22-45-33(54)17-18-34(55)46-24-25-49-41(60)53-39(43)48-21-7-12-32(37(57)50-26-28-13-15-29(16-14-28)27-51-40(44)59)52-38(58)36(30-8-3-1-4-9-30)31-10-5-2-6-11-31/h1-6,8-11,13-16,32,36H,7,12,17-27,42H2,(H,45,54)(H,46,55)(H,47,56)(H,50,57)(H,52,58)(H3,44,51,59)(H4,43,48,49,53,60)/t32-/m0/s1

>  <InChI Key>
ATEJRZJDBYFLLU-YTTGMZPUSA-N

