
 CHEMBL3085809

165169  0  0  0  0  0  0  0  0999 V2000
    4.6116    3.9297    2.1592 C   0  0  0  0  0
    5.0198    3.0539    0.9691 C   0  0  0  0  0
    3.8444    2.1557    0.5855 C   0  0  0  0  0
    5.5032    3.9514   -0.1931 C   0  0  0  0  0
    6.1277    3.1998   -1.3839 C   0  0  0  0  0
    5.0733    2.7526   -2.4200 C   0  0  0  0  0
    4.7417    1.5614   -2.4841 O   0  0  0  0  0
    4.3690    3.5722   -3.2429 N   0  0  0  0  0
    4.5473    4.9154   -3.8164 C   0  0  0  0  0
    4.7800    6.0585   -2.8235 C   0  0  0  0  0
    4.6947    7.4244   -3.5166 C   0  0  0  0  0
    4.7746    8.5804   -2.5210 C   0  0  0  0  0
    4.3496    9.8127   -3.1500 N   0  0  0  0  0
    3.0954   10.1264   -3.5655 C   0  0  0  0  0
    1.9204    9.8426   -3.1505 N   0  0  0  0  0
    1.7305    9.0652   -1.9445 C   0  0  0  0  0
    3.1709   10.9150   -4.6674 N   0  0  0  0  0
    5.6384    4.8170   -4.8973 C   0  0  0  0  0
    6.8358    4.8891   -4.5868 O   0  0  0  0  0
    5.3574    4.5139   -6.1946 N   0  0  0  0  0
    4.0983    4.4726   -6.9606 C   0  0  0  0  0
    3.0337    3.4918   -6.4516 C   0  0  0  0  0
    1.9975    3.1975   -7.5164 C   0  0  0  0  0
    2.1981    2.1636   -8.4411 C   0  0  0  0  0
    1.2591    1.9252   -9.4462 C   0  0  0  0  0
    0.1150    2.7160   -9.5386 C   0  0  0  0  0
   -0.0942    3.7442   -8.6230 C   0  0  0  0  0
    0.8416    3.9848   -7.6159 C   0  0  0  0  0
    3.5632    5.9067   -7.1084 C   0  0  0  0  0
    2.8615    6.4600   -6.2700 O   0  0  0  0  0
    4.0478    6.6142   -8.1744 N   0  0  0  0  0
    7.1954    3.9845   -2.0044 N   0  0  0  0  0
    8.4964    3.8720   -1.6003 C   0  0  0  0  0
    8.8906    3.1608   -0.6872 O   0  0  0  0  0
    9.3826    4.6629   -2.3000 N   0  0  0  0  0
    8.9604    5.7754   -3.0426 N   0  0  0  0  0
    8.9957    7.0485   -2.5119 C   0  0  0  0  0
    8.2408    7.9192   -2.9506 O   0  0  0  0  0
   10.1029    7.3670   -1.4804 C   0  0  0  0  0
   11.4130    7.5427   -2.2712 C   0  0  0  0  0
   12.6474    7.2738   -1.4460 C   0  0  0  0  0
   13.2293    5.9976   -1.4490 C   0  0  0  0  0
   14.4039    5.7552   -0.7388 C   0  0  0  0  0
   15.0079    6.7851   -0.0232 C   0  0  0  0  0
   14.4227    8.0499    0.0112 C   0  0  0  0  0
   13.2439    8.2942   -0.6943 C   0  0  0  0  0
    9.7533    8.6061   -0.7687 N   0  0  0  0  0
    9.2614    8.8414    0.4745 C   0  0  0  0  0
    8.9974   10.0204    0.7433 O   0  0  0  0  0
    9.2335    7.7905    1.5970 C   0  0  0  0  0
    8.6044    6.4474    1.2087 C   0  0  0  0  0
    7.8304    5.9223    2.2894 O   0  0  0  0  0
   10.5639    7.7417    2.2233 N   0  0  0  0  0
   10.8387    6.9208    3.2935 C   0  0  0  0  0
   10.1027    5.9941    3.6309 O   0  0  0  0  0
   12.1028    7.2822    4.1049 C   0  0  0  0  0
   11.6766    8.2601    5.2014 C   0  0  0  0  0
   12.2021    9.6192    4.8328 C   0  0  0  0  0
   13.4019    9.8719    4.8181 O   0  0  0  0  0
   11.2791   10.5214    4.4037 N   0  0  0  0  0
   12.6298    6.0258    4.6452 N   0  0  0  0  0
   13.9313    5.6131    4.6261 C   0  0  0  0  0
   14.1475    4.4354    4.3240 O   0  0  0  0  0
   15.1140    6.5674    4.9119 C   0  0  0  0  0
   15.5470    7.3290    3.6572 C   0  0  0  0  0
   16.9753    7.7745    3.7415 C   0  0  0  0  0
   17.4243    9.0031    4.1839 C   0  0  0  0  0
   18.7924    8.9943    4.1602 N   0  0  0  0  0
   19.2516    7.7820    3.7004 C   0  0  0  0  0
   20.5618    7.3247    3.5175 C   0  0  0  0  0
   20.7320    6.0220    3.0396 C   0  0  0  0  0
   19.6349    5.2110    2.7597 C   0  0  0  0  0
   18.3315    5.6830    2.9502 C   0  0  0  0  0
   18.1330    6.9954    3.4265 C   0  0  0  0  0
   14.8375    7.4521    6.0408 N   0  0  0  0  0
   15.0253    7.2547    7.3780 C   0  0  0  0  0
   14.4299    8.0193    8.1454 O   0  0  0  0  0
   15.9627    6.1519    7.9327 C   0  0  0  0  0
   15.4663    4.7228    7.6491 C   0  0  0  0  0
   16.1921    3.6525    8.4362 C   0  0  0  0  0
   15.7834    3.3223    9.7347 C   0  0  0  0  0
   16.4530    2.3297   10.4528 C   0  0  0  0  0
   17.5335    1.6710    9.8786 C   0  0  0  0  0
   17.9586    1.9868    8.5930 C   0  0  0  0  0
   17.2858    2.9757    7.8723 C   0  0  0  0  0
   18.1571    0.7081   10.6158 O   0  0  0  0  0
   17.3567    6.4268    7.5161 N   0  0  0  0  0
    5.4522    4.5407    2.5012 H   0  0  0  0  0
    4.2876    3.3133    3.0047 H   0  0  0  0  0
    3.7881    4.6017    1.8944 H   0  0  0  0  0
    5.8510    2.4165    1.2952 H   0  0  0  0  0
    3.0485    2.7261    0.0948 H   0  0  0  0  0
    3.4145    1.6720    1.4695 H   0  0  0  0  0
    4.1636    1.3544   -0.0843 H   0  0  0  0  0
    6.2480    4.6458    0.2152 H   0  0  0  0  0
    4.6622    4.5677   -0.5234 H   0  0  0  0  0
    6.5962    2.2787   -1.0146 H   0  0  0  0  0
    3.7135    2.9936   -3.7544 H   0  0  0  0  0
    3.5935    5.1275   -4.2984 H   0  0  0  0  0
    5.7457    5.9860   -2.3211 H   0  0  0  0  0
    4.0044    6.0133   -2.0502 H   0  0  0  0  0
    3.7531    7.4802   -4.0725 H   0  0  0  0  0
    5.5005    7.5287   -4.2540 H   0  0  0  0  0
    5.8088    8.6999   -2.1806 H   0  0  0  0  0
    4.1922    8.3737   -1.6211 H   0  0  0  0  0
    5.0839   10.2878   -3.6599 H   0  0  0  0  0
    0.6813    9.1337   -1.6393 H   0  0  0  0  0
    2.3258    9.4462   -1.1091 H   0  0  0  0  0
    1.9449    8.0062   -2.1167 H   0  0  0  0  0
    3.7050   10.4825   -5.4084 H   0  0  0  0  0
    2.2223   11.0839   -4.9922 H   0  0  0  0  0
    6.2018    4.4837   -6.7539 H   0  0  0  0  0
    4.4117    4.1390   -7.9596 H   0  0  0  0  0
    2.5102    3.8658   -5.5667 H   0  0  0  0  0
    3.5068    2.5491   -6.1480 H   0  0  0  0  0
    3.0820    1.5324   -8.3842 H   0  0  0  0  0
    1.4168    1.1177  -10.1572 H   0  0  0  0  0
   -0.6168    2.5265  -10.3201 H   0  0  0  0  0
   -0.9890    4.3595   -8.6899 H   0  0  0  0  0
    0.6588    4.7939   -6.9102 H   0  0  0  0  0
    4.4385    6.1603   -8.9875 H   0  0  0  0  0
    3.6627    7.5424   -8.3044 H   0  0  0  0  0
    7.1011    4.1862   -2.9916 H   0  0  0  0  0
   10.3577    4.5799   -2.0337 H   0  0  0  0  0
    8.2223    5.6050   -3.7331 H   0  0  0  0  0
   10.1939    6.5538   -0.7647 H   0  0  0  0  0
   11.4761    8.5547   -2.6947 H   0  0  0  0  0
   11.4411    6.8731   -3.1410 H   0  0  0  0  0
   12.7948    5.1870   -2.0287 H   0  0  0  0  0
   14.8604    4.7683   -0.7601 H   0  0  0  0  0
   15.9440    6.6031    0.4992 H   0  0  0  0  0
   14.9015    8.8510    0.5700 H   0  0  0  0  0
   12.8138    9.2934   -0.6791 H   0  0  0  0  0
    9.6149    9.4156   -1.3678 H   0  0  0  0  0
    8.5870    8.2244    2.3741 H   0  0  0  0  0
    9.3525    5.6934    0.9485 H   0  0  0  0  0
    7.9158    6.5655    0.3671 H   0  0  0  0  0
    8.4815    5.6841    2.9880 H   0  0  0  0  0
   11.1312    8.5762    2.1068 H   0  0  0  0  0
   12.8371    7.6928    3.4083 H   0  0  0  0  0
   12.0938    8.0000    6.1798 H   0  0  0  0  0
   10.5885    8.3010    5.3292 H   0  0  0  0  0
   10.2953   10.4391    4.6341 H   0  0  0  0  0
   11.6158   11.4610    4.2210 H   0  0  0  0  0
   12.0007    5.2350    4.5072 H   0  0  0  0  0
   15.9365    5.9108    5.2000 H   0  0  0  0  0
   14.9176    8.2064    3.4806 H   0  0  0  0  0
   15.4316    6.6812    2.7834 H   0  0  0  0  0
   16.8845    9.8721    4.5393 H   0  0  0  0  0
   19.3841    9.7587    4.4554 H   0  0  0  0  0
   21.4186    7.9522    3.7400 H   0  0  0  0  0
   21.7377    5.6369    2.8869 H   0  0  0  0  0
   19.7907    4.2001    2.3908 H   0  0  0  0  0
   17.4850    5.0379    2.7331 H   0  0  0  0  0
   14.3167    8.3033    5.8489 H   0  0  0  0  0
   15.9510    6.2937    9.0222 H   0  0  0  0  0
   15.5585    4.4621    6.5932 H   0  0  0  0  0
   14.3918    4.6561    7.8658 H   0  0  0  0  0
   14.9374    3.8289   10.1935 H   0  0  0  0  0
   16.1301    2.0694   11.4566 H   0  0  0  0  0
   18.8006    1.4770    8.1362 H   0  0  0  0  0
   17.6168    3.2123    6.8630 H   0  0  0  0  0
   18.8779    0.3324   10.0848 H   0  0  0  0  0
   17.4508    6.4060    6.5033 H   0  0  0  0  0
   17.9640    5.6961    7.8842 H   0  0  0  0  0
  1  2  1  0  0  0
  1 88  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 91  1  0  0  0
  3 92  1  0  0  0
  3 93  1  0  0  0
  3 94  1  0  0  0
  4  5  1  0  0  0
  4 95  1  0  0  0
  4 96  1  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  5 97  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 98  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 99  1  0  0  0
 10 11  1  0  0  0
 10100  1  0  0  0
 10101  1  0  0  0
 11 12  1  0  0  0
 11102  1  0  0  0
 11103  1  0  0  0
 12 13  1  0  0  0
 12104  1  0  0  0
 12105  1  0  0  0
 13 14  1  0  0  0
 13106  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16107  1  0  0  0
 16108  1  0  0  0
 16109  1  0  0  0
 17110  1  0  0  0
 17111  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20112  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21113  1  0  0  0
 22 23  1  0  0  0
 22114  1  0  0  0
 22115  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24116  1  0  0  0
 25 26  2  0  0  0
 25117  1  0  0  0
 26 27  1  0  0  0
 26118  1  0  0  0
 27 28  2  0  0  0
 27119  1  0  0  0
 28120  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31121  1  0  0  0
 31122  1  0  0  0
 32 33  1  0  0  0
 32123  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35124  1  0  0  0
 36 37  1  0  0  0
 36125  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39126  1  0  0  0
 40 41  1  0  0  0
 40127  1  0  0  0
 40128  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42129  1  0  0  0
 43 44  2  0  0  0
 43130  1  0  0  0
 44 45  1  0  0  0
 44131  1  0  0  0
 45 46  2  0  0  0
 45132  1  0  0  0
 46133  1  0  0  0
 47 48  1  0  0  0
 47134  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 53  1  0  0  0
 50 51  1  0  0  0
 50135  1  0  0  0
 51 52  1  0  0  0
 51136  1  0  0  0
 51137  1  0  0  0
 52138  1  0  0  0
 53 54  1  0  0  0
 53139  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 61  1  0  0  0
 56 57  1  0  0  0
 56140  1  0  0  0
 57 58  1  0  0  0
 57141  1  0  0  0
 57142  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60143  1  0  0  0
 60144  1  0  0  0
 61 62  1  0  0  0
 61145  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 75  1  0  0  0
 64 65  1  0  0  0
 64146  1  0  0  0
 65 66  1  0  0  0
 65147  1  0  0  0
 65148  1  0  0  0
 66 74  1  0  0  0
 66 67  2  0  0  0
 67 68  1  0  0  0
 67149  1  0  0  0
 68 69  1  0  0  0
 68150  1  0  0  0
 69 74  1  0  0  0
 69 70  2  0  0  0
 70 71  1  0  0  0
 70151  1  0  0  0
 71 72  2  0  0  0
 71152  1  0  0  0
 72 73  1  0  0  0
 72153  1  0  0  0
 73 74  2  0  0  0
 73154  1  0  0  0
 75 76  1  0  0  0
 75155  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78 87  1  0  0  0
 78 79  1  0  0  0
 78156  1  0  0  0
 79 80  1  0  0  0
 79157  1  0  0  0
 79158  1  0  0  0
 80 81  2  0  0  0
 80 85  1  0  0  0
 81 82  1  0  0  0
 81159  1  0  0  0
 82 83  2  0  0  0
 82160  1  0  0  0
 83 84  1  0  0  0
 83 86  1  0  0  0
 84 85  2  0  0  0
 84161  1  0  0  0
 85162  1  0  0  0
 86163  1  0  0  0
 87164  1  0  0  0
 87165  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3085809

>  <PubChem CID>
72712667

>  <Formula>
C59H78N16O12

>  <Molecular Weight>
1203.373000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/s1

>  <InChI Key>
MZGMIASWPKEYNA-CDMMCNGGSA-N

