
 CHEMBL2372061

126129  0  0  0  0  0  0  0  0999 V2000
   -0.8960    7.0920   -6.0687 C   0  0  0  0  0
   -1.3824    6.1604   -4.9672 C   0  0  0  0  0
   -0.2958    5.7626   -3.9421 C   0  0  0  0  0
   -0.9369    4.8744   -2.8705 C   0  0  0  0  0
    0.9019    5.0706   -4.6269 C   0  0  0  0  0
    2.0181    4.5394   -3.7017 C   0  0  0  0  0
    3.0501    3.7691   -4.5394 C   0  0  0  0  0
    4.1858    3.2528   -3.6597 C   0  0  0  0  0
    4.8407    4.4069   -2.8892 C   0  0  0  0  0
    3.8248    5.0612   -2.1062 O   0  0  0  0  0
    2.7013    5.6033   -2.8153 C   0  0  0  0  0
    3.0740    6.9142   -3.5089 C   0  0  0  0  0
    5.9840    3.9807   -1.9054 C   0  0  0  0  0
    5.5878    2.8973   -0.9051 C   0  0  0  0  0
    7.2448    3.5469   -2.6918 C   0  0  0  0  0
    7.2271    3.1359   -3.8483 O   0  0  0  0  0
    8.4003    3.6664   -1.9650 N   0  0  0  0  0
    9.7439    3.2418   -2.4127 C   0  0  0  0  0
   10.6143    4.5159   -2.5512 C   0  0  0  0  0
   10.8937    5.1241   -1.2591 O   0  0  0  0  0
   12.0648    4.9602   -0.5879 C   0  0  0  0  0
   12.9592    4.1975   -0.9351 O   0  0  0  0  0
   12.1041    5.8501    0.6777 C   0  0  0  0  0
   13.4474    6.4355    0.8682 N   0  0  0  0  0
   13.9815    6.9510    2.0557 C   0  0  0  0  0
   14.8504    7.8358    2.0251 O   0  0  0  0  0
   13.7109    6.2197    3.4086 C   0  0  0  0  0
   14.3039    7.0006    4.6037 C   0  0  0  0  0
   13.4391    8.2211    4.9504 C   0  0  0  0  0
   11.9718    7.8283    5.1382 C   0  0  0  0  0
   11.4839    7.0806    3.9728 N   0  0  0  0  0
   12.3048    5.9291    3.7445 N   0  0  0  0  0
   11.7643    4.6975    4.1059 C   0  0  0  0  0
   10.5753    4.5929    4.4376 O   0  0  0  0  0
   12.6811    3.4730    4.0838 C   0  0  0  0  0
   11.8461    2.2866    4.1004 N   0  0  0  0  0
   12.3532    1.0948    3.6240 C   0  0  0  0  0
   13.5582    0.8594    3.5758 O   0  0  0  0  0
   11.2696    0.1199    3.1320 C   0  0  0  0  0
   11.5544   -0.2950    1.7457 N   0  0  0  0  0
   11.6883    0.6862    0.7530 C   0  0  0  0  0
   11.9870    1.8534    1.0296 O   0  0  0  0  0
   11.4699    0.2146   -0.7075 C   0  0  0  0  0
   12.6459   -0.6510   -1.1695 C   0  0  0  0  0
   12.4981   -1.0660   -2.6365 C   0  0  0  0  0
   11.7024   -0.0561   -3.4666 C   0  0  0  0  0
   11.8142    1.3011   -2.9259 N   0  0  0  0  0
   11.2651    1.3735   -1.6112 N   0  0  0  0  0
   10.1498    2.1819   -1.3661 C   0  0  0  0  0
    9.4636    2.0197   -0.3463 O   0  0  0  0  0
   10.7938   -1.4223    1.3279 O   0  0  0  0  0
   11.2223   -1.0496    4.1124 C   0  0  0  0  0
   13.7229    7.3127   -0.2336 O   0  0  0  0  0
   14.9554    6.9403   -0.8486 C   0  0  0  0  0
   11.0329    6.9503    0.6566 C   0  0  0  0  0
   11.7737    4.5206   -3.5856 C   0  0  0  0  0
   11.2686    4.1948   -4.9985 C   0  0  0  0  0
   12.5013    5.8761   -3.6203 C   0  0  0  0  0
    6.3843    5.1389   -1.1180 O   0  0  0  0  0
    5.4151    5.3614   -3.7899 O   0  0  0  0  0
   -1.7495    7.4751   -6.6382 H   0  0  0  0  0
   -0.2427    6.5693   -6.7739 H   0  0  0  0  0
   -0.3528    7.9468   -5.6548 H   0  0  0  0  0
   -1.8112    5.2614   -5.4275 H   0  0  0  0  0
   -2.2020    6.6614   -4.4368 H   0  0  0  0  0
    0.0508    6.6795   -3.4515 H   0  0  0  0  0
   -0.2541    4.6992   -2.0341 H   0  0  0  0  0
   -1.2285    3.9035   -3.2849 H   0  0  0  0  0
   -1.8337    5.3482   -2.4569 H   0  0  0  0  0
    1.3535    5.7627   -5.3480 H   0  0  0  0  0
    0.5182    4.2299   -5.2210 H   0  0  0  0  0
    1.5809    3.7937   -3.0237 H   0  0  0  0  0
    2.5670    2.9180   -5.0346 H   0  0  0  0  0
    3.4537    4.4076   -5.3343 H   0  0  0  0  0
    3.7658    2.5198   -2.9606 H   0  0  0  0  0
    4.8991    2.7287   -4.3014 H   0  0  0  0  0
    1.9914    5.8759   -2.0246 H   0  0  0  0  0
    3.5409    6.7477   -4.4834 H   0  0  0  0  0
    2.1911    7.5370   -3.6781 H   0  0  0  0  0
    3.7791    7.4883   -2.8974 H   0  0  0  0  0
    4.6926    3.1866   -0.3444 H   0  0  0  0  0
    6.3777    2.7396   -0.1612 H   0  0  0  0  0
    5.4032    1.9364   -1.3948 H   0  0  0  0  0
    8.3082    3.9838   -1.0014 H   0  0  0  0  0
    9.6106    2.7402   -3.3731 H   0  0  0  0  0
    9.9250    5.2600   -2.9802 H   0  0  0  0  0
   11.8968    5.1663    1.4990 H   0  0  0  0  0
   14.2721    5.2840    3.3322 H   0  0  0  0  0
   15.3351    7.3154    4.4107 H   0  0  0  0  0
   14.3353    6.3395    5.4803 H   0  0  0  0  0
   13.8142    8.6899    5.8672 H   0  0  0  0  0
   13.5198    8.9705    4.1535 H   0  0  0  0  0
   11.8553    7.2253    6.0467 H   0  0  0  0  0
   11.3637    8.7305    5.2642 H   0  0  0  0  0
   10.5329    6.7413    4.1791 H   0  0  0  0  0
   13.3225    3.4670    4.9690 H   0  0  0  0  0
   13.2791    3.4550    3.1693 H   0  0  0  0  0
   10.8504    2.4702    4.0155 H   0  0  0  0  0
   10.2957    0.6239    3.1164 H   0  0  0  0  0
   10.5373   -0.3625   -0.7565 H   0  0  0  0  0
   12.7612   -1.5435   -0.5438 H   0  0  0  0  0
   13.5787   -0.0821   -1.0570 H   0  0  0  0  0
   13.4974   -1.2059   -3.0658 H   0  0  0  0  0
   11.9948   -2.0392   -2.6928 H   0  0  0  0  0
   12.0598   -0.0685   -4.5020 H   0  0  0  0  0
   10.6452   -0.3484   -3.5042 H   0  0  0  0  0
   12.8045    1.5613   -2.8521 H   0  0  0  0  0
    9.9031   -1.2519    1.6891 H   0  0  0  0  0
   11.0874   -0.6918    5.1391 H   0  0  0  0  0
   10.3935   -1.7278    3.8854 H   0  0  0  0  0
   12.1494   -1.6325    4.0803 H   0  0  0  0  0
   15.7739    7.5158   -0.4082 H   0  0  0  0  0
   14.8948    7.1984   -1.9090 H   0  0  0  0  0
   15.1577    5.8693   -0.7561 H   0  0  0  0  0
   10.0317    6.5199    0.7660 H   0  0  0  0  0
   11.1769    7.6834    1.4536 H   0  0  0  0  0
   11.0509    7.5071   -0.2880 H   0  0  0  0  0
   12.5204    3.7685   -3.3214 H   0  0  0  0  0
   10.4835    4.8938   -5.3076 H   0  0  0  0  0
   12.0832    4.2626   -5.7284 H   0  0  0  0  0
   10.8691    3.1801   -5.0661 H   0  0  0  0  0
   13.4119    5.8225   -3.0185 H   0  0  0  0  0
   11.8844    6.6899   -3.2262 H   0  0  0  0  0
   12.8128    6.1557   -4.6322 H   0  0  0  0  0
    6.1542    5.9081   -1.6784 H   0  0  0  0  0
    5.8566    4.8445   -4.4925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  2  3  1  0  0  0
  2 64  1  0  0  0
  2 65  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 66  1  0  0  0
  4 67  1  0  0  0
  4 68  1  0  0  0
  4 69  1  0  0  0
  5  6  1  0  0  0
  5 70  1  0  0  0
  5 71  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 72  1  0  0  0
  7  8  1  0  0  0
  7 73  1  0  0  0
  7 74  1  0  0  0
  8  9  1  0  0  0
  8 75  1  0  0  0
  8 76  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 77  1  0  0  0
 12 78  1  0  0  0
 12 79  1  0  0  0
 12 80  1  0  0  0
 13 59  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 81  1  0  0  0
 14 82  1  0  0  0
 14 83  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 84  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 85  1  0  0  0
 19 56  1  0  0  0
 19 20  1  0  0  0
 19 86  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 23 24  1  0  0  0
 23 87  1  0  0  0
 24 53  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 89  1  0  0  0
 28 90  1  0  0  0
 29 30  1  0  0  0
 29 91  1  0  0  0
 29 92  1  0  0  0
 30 31  1  0  0  0
 30 93  1  0  0  0
 30 94  1  0  0  0
 31 32  1  0  0  0
 31 95  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 35 97  1  0  0  0
 36 37  1  0  0  0
 36 98  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 52  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 40 51  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 48  1  0  0  0
 43 44  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
 45 46  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 46106  1  0  0  0
 47 48  1  0  0  0
 47107  1  0  0  0
 48 49  1  0  0  0
 49 50  2  0  0  0
 51108  1  0  0  0
 52109  1  0  0  0
 52110  1  0  0  0
 52111  1  0  0  0
 53 54  1  0  0  0
 54112  1  0  0  0
 54113  1  0  0  0
 54114  1  0  0  0
 55115  1  0  0  0
 55116  1  0  0  0
 55117  1  0  0  0
 56 58  1  0  0  0
 56 57  1  0  0  0
 56118  1  0  0  0
 57119  1  0  0  0
 57120  1  0  0  0
 57121  1  0  0  0
 58122  1  0  0  0
 58123  1  0  0  0
 58124  1  0  0  0
 59125  1  0  0  0
 60126  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372061

>  <PubChem CID>
73348647

>  <Formula>
C39H66N8O13

>  <Molecular Weight>
855.000000

>  <IUPAC Name>


>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)CC1CCC(OC1C)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCCNN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)C)OC)C)C(C)C)O)O

>  <Isomeric SMILES>
CC[C@H](C)C[C@H]1CC[C@@](O[C@@H]1C)([C@@](C)(C(=O)N[C@H]2[C@@H](OC(=O)[C@H](N(C(=O)[C@@H]3CCCNN3C(=O)CNC(=O)[C@@H](N(C(=O)[C@H]4CCCNN4C2=O)O)C)OC)C)C(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C39H66N8O13/c1-10-22(4)19-26-15-16-39(56,60-25(26)7)38(8,55)37(54)43-30-31(21(2)3)59-36(53)24(6)47(58-9)34(51)28-14-12-17-41-44(28)29(48)20-40-32(49)23(5)46(57)33(50)27-13-11-18-42-45(27)35(30)52/h21-28,30-31,41-42,55-57H,10-20H2,1-9H3,(H,40,49)(H,43,54)/t22-,23-,24+,25+,26+,27+,28-,30-,31-,38+,39+/m0/s1

>  <InChI Key>
BYISAIDNFPEXAA-FSBSUCEUSA-N

