
 CHEMBL2440908

120122  0  0  0  0  0  0  0  0999 V2000
    3.2407    3.4832    5.8496 C   0  0  0  0  0
    4.3710    2.7364    5.5301 C   0  0  0  0  0
    4.5993    2.3370    4.2115 C   0  0  0  0  0
    3.6795    2.6422    3.1962 C   0  0  0  0  0
    2.5538    3.4162    3.5354 C   0  0  0  0  0
    2.3380    3.8343    4.8503 C   0  0  0  0  0
    3.8838    2.2205    1.7406 C   0  0  0  0  0
    4.6079    3.3047    0.9411 C   0  0  0  0  0
    6.0092    3.3816    0.9059 C   0  0  0  0  0
    6.6459    4.3823    0.1695 C   0  0  0  0  0
    5.8941    5.3322   -0.5187 C   0  0  0  0  0
    4.5033    5.2840   -0.4734 C   0  0  0  0  0
    3.8633    4.2761    0.2492 C   0  0  0  0  0
    4.4882    0.8093    1.5339 C   0  0  0  0  0
    4.8148    0.0400    2.4371 O   0  0  0  0  0
    4.6376    0.4228    0.2120 N   0  0  0  0  0
    5.2470   -0.8657   -0.1386 C   0  0  0  0  0
    4.6500   -1.4190   -1.4373 C   0  0  0  0  0
    3.1488   -1.6968   -1.2964 C   0  0  0  0  0
    2.5597   -2.2905   -2.5734 C   0  0  0  0  0
    1.1105   -2.4314   -2.4264 N   0  0  0  0  0
    0.3458   -1.4757   -2.8024 C   0  0  0  0  0
    0.7034   -0.2679   -3.3070 N   0  0  0  0  0
   -0.9902   -1.7524   -2.6579 N   0  0  0  0  0
   -2.0565   -0.9057   -2.8703 C   0  0  0  0  0
   -1.9554    0.3037   -3.0557 O   0  0  0  0  0
   -3.2644   -1.5624   -2.8195 N   0  0  0  0  0
   -4.5111   -0.8540   -3.0562 C   0  0  0  0  0
   -4.7200   -0.4744   -4.5280 C   0  0  0  0  0
   -5.9673    0.2357   -4.7437 N   0  0  0  0  0
   -7.1604   -0.4207   -4.9481 C   0  0  0  0  0
   -7.2613   -1.6422   -4.9806 O   0  0  0  0  0
   -8.3302    0.5236   -5.1131 C   0  0  0  0  0
   -9.6230   -0.2176   -5.4305 C   0  0  0  0  0
  -10.7919    0.7380   -5.5242 C   0  0  0  0  0
  -10.7032    1.9376   -5.2868 O   0  0  0  0  0
  -11.9661    0.1262   -5.9026 N   0  0  0  0  0
  -13.2165    0.8587   -5.9900 C   0  0  0  0  0
  -13.2672    1.8489   -7.1555 C   0  0  0  0  0
  -14.5739    2.4272   -7.2193 O   0  0  0  0  0
  -14.6555    3.4067   -8.2568 C   0  0  0  0  0
  -16.0407    4.0430   -8.2455 C   0  0  0  0  0
  -16.1364    4.9861   -9.3103 O   0  0  0  0  0
  -17.3834    5.6824   -9.2902 C   0  0  0  0  0
  -17.4499    6.6903  -10.4478 C   0  0  0  0  0
  -16.5100    7.8040  -10.2957 N   0  0  0  0  0
    6.7860   -0.7053   -0.2223 C   0  0  0  0  0
    7.4520   -1.0289   -1.2013 O   0  0  0  0  0
    7.3513   -0.2347    0.9435 N   0  0  0  0  0
    8.7803   -0.1153    1.1175 C   0  0  0  0  0
    9.1493    0.3764    2.4954 C   0  0  0  0  0
    8.5592   -0.1617    3.6475 C   0  0  0  0  0
    8.8789    0.3363    4.9138 C   0  0  0  0  0
    9.8179    1.3669    5.0691 C   0  0  0  0  0
   10.4531    1.8577    3.9205 C   0  0  0  0  0
   10.1234    1.3695    2.6511 C   0  0  0  0  0
   10.0460    1.9233    6.4579 C   0  0  0  0  0
   11.0869    2.9214    6.5651 N   0  0  0  0  0
   10.8489    4.2235    6.2455 C   0  0  0  0  0
    9.7773    4.6996    5.9058 O   0  0  0  0  0
   11.9699    4.9842    6.3212 N   0  0  0  0  0
    3.0703    3.7993    6.8749 H   0  0  0  0  0
    5.0830    2.4667    6.3053 H   0  0  0  0  0
    5.5040    1.7724    3.9974 H   0  0  0  0  0
    1.8363    3.7094    2.7721 H   0  0  0  0  0
    1.4667    4.4367    5.0930 H   0  0  0  0  0
    2.8766    2.1091    1.3070 H   0  0  0  0  0
    6.6220    2.6708    1.4572 H   0  0  0  0  0
    7.7319    4.4294    0.1469 H   0  0  0  0  0
    6.3933    6.1200   -1.0772 H   0  0  0  0  0
    3.9168    6.0390   -0.9910 H   0  0  0  0  0
    2.7758    4.2665    0.2824 H   0  0  0  0  0
    4.6678    1.1556   -0.4889 H   0  0  0  0  0
    5.0535   -1.5858    0.6671 H   0  0  0  0  0
    5.1647   -2.3499   -1.7079 H   0  0  0  0  0
    4.8194   -0.7131   -2.2601 H   0  0  0  0  0
    2.6225   -0.7683   -1.0462 H   0  0  0  0  0
    2.9742   -2.3872   -0.4615 H   0  0  0  0  0
    2.9831   -3.2876   -2.7423 H   0  0  0  0  0
    2.8322   -1.6959   -3.4529 H   0  0  0  0  0
    1.6031    0.0933   -3.0267 H   0  0  0  0  0
   -0.0391    0.4327   -3.2817 H   0  0  0  0  0
   -1.1692   -2.6678   -2.2802 H   0  0  0  0  0
   -3.2603   -2.5580   -2.9910 H   0  0  0  0  0
   -4.5173    0.0503   -2.4359 H   0  0  0  0  0
   -5.3218   -1.5012   -2.7049 H   0  0  0  0  0
   -4.7095   -1.3768   -5.1502 H   0  0  0  0  0
   -3.9170    0.1794   -4.8824 H   0  0  0  0  0
   -5.9665    1.2446   -4.6488 H   0  0  0  0  0
   -8.0984    1.2326   -5.9173 H   0  0  0  0  0
   -8.4381    1.0936   -4.1822 H   0  0  0  0  0
   -9.8439   -0.9529   -4.6478 H   0  0  0  0  0
   -9.5268   -0.7536   -6.3823 H   0  0  0  0  0
  -11.9855   -0.8789   -6.0231 H   0  0  0  0  0
  -13.3817    1.3873   -5.0438 H   0  0  0  0  0
  -14.0226    0.1229   -6.0879 H   0  0  0  0  0
  -13.0547    1.3294   -8.0974 H   0  0  0  0  0
  -12.5221    2.6403   -7.0202 H   0  0  0  0  0
  -14.4661    2.9370   -9.2293 H   0  0  0  0  0
  -13.8946    4.1821   -8.1057 H   0  0  0  0  0
  -16.2096    4.5385   -7.2817 H   0  0  0  0  0
  -16.8091    3.2698   -8.3628 H   0  0  0  0  0
  -17.5074    6.1980   -8.3304 H   0  0  0  0  0
  -18.1966    4.9561   -9.4039 H   0  0  0  0  0
  -18.4651    7.0969  -10.5085 H   0  0  0  0  0
  -17.2280    6.1816  -11.3918 H   0  0  0  0  0
  -16.6566    8.2683   -9.4024 H   0  0  0  0  0
  -16.6745    8.4936  -11.0258 H   0  0  0  0  0
    6.7412   -0.1245    1.7498 H   0  0  0  0  0
    9.1386    0.5793    0.3482 H   0  0  0  0  0
    9.2456   -1.0888    0.9305 H   0  0  0  0  0
    7.8231   -0.9599    3.5712 H   0  0  0  0  0
    8.3681   -0.0752    5.7826 H   0  0  0  0  0
   11.1926    2.6516    3.9868 H   0  0  0  0  0
   10.6242    1.7926    1.7827 H   0  0  0  0  0
   10.3367    1.1052    7.1264 H   0  0  0  0  0
    9.1083    2.3572    6.8250 H   0  0  0  0  0
   12.0410    2.6069    6.4809 H   0  0  0  0  0
   12.5823    4.7988    7.1022 H   0  0  0  0  0
   11.7820    5.9664    6.1609 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 62  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  3  4  2  0  0  0
  3 64  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 65  1  0  0  0
  6 66  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 67  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 68  1  0  0  0
 10 11  2  0  0  0
 10 69  1  0  0  0
 11 12  1  0  0  0
 11 70  1  0  0  0
 12 13  2  0  0  0
 12 71  1  0  0  0
 13 72  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 17 47  1  0  0  0
 17 18  1  0  0  0
 17 74  1  0  0  0
 18 19  1  0  0  0
 18 75  1  0  0  0
 18 76  1  0  0  0
 19 20  1  0  0  0
 19 77  1  0  0  0
 19 78  1  0  0  0
 20 21  1  0  0  0
 20 79  1  0  0  0
 20 80  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 81  1  0  0  0
 23 82  1  0  0  0
 24 25  1  0  0  0
 24 83  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 84  1  0  0  0
 28 29  1  0  0  0
 28 85  1  0  0  0
 28 86  1  0  0  0
 29 30  1  0  0  0
 29 87  1  0  0  0
 29 88  1  0  0  0
 30 31  1  0  0  0
 30 89  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 90  1  0  0  0
 33 91  1  0  0  0
 34 35  1  0  0  0
 34 92  1  0  0  0
 34 93  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 94  1  0  0  0
 38 39  1  0  0  0
 38 95  1  0  0  0
 38 96  1  0  0  0
 39 40  1  0  0  0
 39 97  1  0  0  0
 39 98  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 99  1  0  0  0
 41100  1  0  0  0
 42 43  1  0  0  0
 42101  1  0  0  0
 42102  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44103  1  0  0  0
 44104  1  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 45106  1  0  0  0
 46107  1  0  0  0
 46108  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49109  1  0  0  0
 50 51  1  0  0  0
 50110  1  0  0  0
 50111  1  0  0  0
 51 52  2  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52112  1  0  0  0
 53 54  2  0  0  0
 53113  1  0  0  0
 54 55  1  0  0  0
 54 57  1  0  0  0
 55 56  2  0  0  0
 55114  1  0  0  0
 56115  1  0  0  0
 57 58  1  0  0  0
 57116  1  0  0  0
 57117  1  0  0  0
 58 59  1  0  0  0
 58118  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61119  1  0  0  0
 61120  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2440908

>  <PubChem CID>
73352596

>  <Formula>
C42H59N11O8

>  <Molecular Weight>
846.003000

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

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C42H59N11O8/c43-19-24-60-26-27-61-25-23-47-36(55)18-17-35(54)46-21-22-49-42(59)53-40(44)48-20-7-12-34(38(56)50-28-30-13-15-31(16-14-30)29-51-41(45)58)52-39(57)37(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-16,34,37H,7,12,17-29,43H2,(H,46,54)(H,47,55)(H,50,56)(H,52,57)(H3,45,51,58)(H4,44,48,49,53,59)/t34-/m1/s1

>  <InChI Key>
HZWRNZTXCPTOQF-UUWRZZSWSA-N

