
 CHEMBL385918

141144  0  0  0  0  0  0  0  0999 V2000
   -2.5731   -1.0541   -2.9563 C   0  0  0  0  0
   -1.5344   -0.0008   -3.3091 C   0  0  0  0  0
   -2.0773    1.4142   -3.1030 C   0  0  0  0  0
   -1.0084    2.4720   -3.3986 C   0  0  0  0  0
   -1.5661    3.9034   -3.3800 C   0  0  0  0  0
   -2.2141    4.2885   -2.0392 C   0  0  0  0  0
   -3.3956    4.6217   -1.9838 O   0  0  0  0  0
   -1.3968    4.2081   -0.9418 N   0  0  0  0  0
   -1.8932    4.4370    0.4048 C   0  0  0  0  0
   -1.1461    3.5160    1.3755 C   0  0  0  0  0
   -0.5239    2.5204    0.9859 O   0  0  0  0  0
   -1.1593    3.7638    2.7189 N   0  0  0  0  0
   -1.7916    4.8457    3.4678 C   0  0  0  0  0
   -3.1188    4.3734    4.1304 C   0  0  0  0  0
   -4.2236    4.0653    3.1607 C   0  0  0  0  0
   -5.2934    4.8875    2.8601 C   0  0  0  0  0
   -6.0160    4.3051    1.8527 N   0  0  0  0  0
   -5.4310    3.1201    1.4751 C   0  0  0  0  0
   -5.7436    2.2561    0.4185 C   0  0  0  0  0
   -4.9414    1.1246    0.2466 C   0  0  0  0  0
   -3.9095    0.8382    1.1345 C   0  0  0  0  0
   -3.6329    1.6960    2.2043 C   0  0  0  0  0
   -4.3674    2.8917    2.3478 C   0  0  0  0  0
   -0.8255    5.3388    4.5811 C   0  0  0  0  0
   -1.1919    5.4081    5.7607 O   0  0  0  0  0
    0.4191    5.8433    4.3420 N   0  0  0  0  0
    1.3795    5.7306    3.2365 C   0  0  0  0  0
    1.9758    4.3407    2.9955 C   0  0  0  0  0
    2.7227    3.7481    4.1876 C   0  0  0  0  0
    3.1333    2.2910    3.9390 C   0  0  0  0  0
    3.9837    2.0929    2.6914 C   0  0  0  0  0
    0.9010    6.3705    1.9226 C   0  0  0  0  0
    0.7648    5.7323    0.8822 O   0  0  0  0  0
    0.7083    7.7364    1.9809 N   0  0  0  0  0
    0.1803    8.4734    0.8287 C   0  0  0  0  0
   -0.1539    9.9272    1.2157 C   0  0  0  0  0
   -1.2173   10.0258    2.3114 C   0  0  0  0  0
   -1.5224   11.4809    2.6658 C   0  0  0  0  0
   -2.4797   11.5384    3.7249 O   0  0  0  0  0
   -2.0173   11.4154    5.0058 C   0  0  0  0  0
   -2.8941   10.7887    5.8947 C   0  0  0  0  0
   -2.5544   10.6371    7.2401 C   0  0  0  0  0
   -1.3376   11.1268    7.7079 C   0  0  0  0  0
   -0.4656   11.7686    6.8299 C   0  0  0  0  0
   -0.8055   11.9171    5.4809 C   0  0  0  0  0
    1.1734    8.4639   -0.3526 C   0  0  0  0  0
    0.4569    8.4040   -1.6734 C   0  0  0  0  0
   -0.7434    8.2955   -1.8508 O   0  0  0  0  0
    1.3297    8.4228   -2.7008 O   0  0  0  0  0
   -0.5012    4.8610   -3.7057 N   0  0  0  0  0
   -0.5317    5.9305   -4.5562 C   0  0  0  0  0
    0.3866    6.7568   -4.4720 O   0  0  0  0  0
   -1.6363    6.0999   -5.6180 C   0  0  0  0  0
   -1.6843    4.9172   -6.6054 C   0  0  0  0  0
   -2.7712    5.0450   -7.6522 C   0  0  0  0  0
   -4.0405    4.4875   -7.4242 C   0  0  0  0  0
   -5.0561    4.6202   -8.3720 C   0  0  0  0  0
   -4.8035    5.3142   -9.5564 C   0  0  0  0  0
   -3.5427    5.8632   -9.8053 C   0  0  0  0  0
   -2.5316    5.7337   -8.8496 C   0  0  0  0  0
   -6.0756    5.4552  -10.7821 S   0  0  0  0  0
   -5.4514    5.5967  -12.0745 O   0  0  0  0  0
   -7.0649    4.4245  -10.5316 O   0  0  0  0  0
   -6.8117    6.8450  -10.4287 O   0  0  0  0  0
   -2.9075    6.3920   -4.9704 N   0  0  0  0  0
   -3.3423    7.6386   -4.6290 C   0  0  0  0  0
   -4.5096    7.8285   -4.3178 O   0  0  0  0  0
   -2.3734    8.5791   -4.7165 O   0  0  0  0  0
   -2.6800    9.9821   -4.5081 C   0  0  0  0  0
   -3.4323   10.2512   -3.1981 C   0  0  0  0  0
   -1.3188   10.6924   -4.4398 C   0  0  0  0  0
   -3.4493   10.5132   -5.7214 C   0  0  0  0  0
   -2.1723   -2.0569   -3.1350 H   0  0  0  0  0
   -3.4759   -0.9359   -3.5640 H   0  0  0  0  0
   -2.8571   -0.9857   -1.9013 H   0  0  0  0  0
   -1.2313   -0.1326   -4.3545 H   0  0  0  0  0
   -0.6424   -0.1546   -2.6908 H   0  0  0  0  0
   -2.4276    1.5206   -2.0698 H   0  0  0  0  0
   -2.9434    1.5694   -3.7577 H   0  0  0  0  0
   -0.5786    2.2792   -4.3908 H   0  0  0  0  0
   -0.1821    2.3648   -2.6852 H   0  0  0  0  0
   -2.3630    3.9704   -4.1211 H   0  0  0  0  0
   -0.4585    3.8323   -1.0057 H   0  0  0  0  0
   -2.9589    4.2204    0.4368 H   0  0  0  0  0
   -1.7313    5.4888    0.6403 H   0  0  0  0  0
   -0.7157    3.0291    3.2571 H   0  0  0  0  0
   -1.9903    5.6932    2.8051 H   0  0  0  0  0
   -3.4816    5.1545    4.8131 H   0  0  0  0  0
   -2.9343    3.4879    4.7533 H   0  0  0  0  0
   -5.5882    5.8509    3.2554 H   0  0  0  0  0
   -6.8290    4.7079    1.4073 H   0  0  0  0  0
   -6.5487    2.4768   -0.2747 H   0  0  0  0  0
   -5.1234    0.4627   -0.5963 H   0  0  0  0  0
   -3.2894   -0.0417    0.9818 H   0  0  0  0  0
   -2.8055    1.4697    2.8695 H   0  0  0  0  0
    0.8378    6.0964    5.2308 H   0  0  0  0  0
    2.2180    6.3659    3.5588 H   0  0  0  0  0
    2.6751    4.4233    2.1533 H   0  0  0  0  0
    1.2214    3.6300    2.6733 H   0  0  0  0  0
    2.0913    3.7777    5.0830 H   0  0  0  0  0
    3.6127    4.3517    4.4003 H   0  0  0  0  0
    2.2341    1.6682    3.8571 H   0  0  0  0  0
    3.6906    1.9299    4.8106 H   0  0  0  0  0
    3.4114    2.2940    1.7799 H   0  0  0  0  0
    4.3317    1.0570    2.6323 H   0  0  0  0  0
    4.8593    2.7490    2.7022 H   0  0  0  0  0
    0.8247    8.2052    2.8719 H   0  0  0  0  0
   -0.7488    7.9586    0.5545 H   0  0  0  0  0
   -0.5070   10.4668    0.3277 H   0  0  0  0  0
    0.7580   10.4344    1.5575 H   0  0  0  0  0
   -0.8926    9.4955    3.2131 H   0  0  0  0  0
   -2.1409    9.5302    1.9878 H   0  0  0  0  0
   -1.9854   11.9691    1.8005 H   0  0  0  0  0
   -0.6126   12.0496    2.8786 H   0  0  0  0  0
   -3.8497   10.4150    5.5356 H   0  0  0  0  0
   -3.2437   10.1456    7.9218 H   0  0  0  0  0
   -1.0762   11.0212    8.7577 H   0  0  0  0  0
    0.4738   12.1716    7.2002 H   0  0  0  0  0
   -0.1206   12.4616    4.8413 H   0  0  0  0  0
    1.8284    7.5869   -0.3213 H   0  0  0  0  0
    1.8151    9.3517   -0.3331 H   0  0  0  0  0
    0.8249    8.0930   -3.4903 H   0  0  0  0  0
    0.2392    4.9509   -3.0187 H   0  0  0  0  0
   -1.3592    6.9876   -6.2029 H   0  0  0  0  0
   -1.8149    3.9553   -6.1018 H   0  0  0  0  0
   -0.7117    4.8280   -7.1084 H   0  0  0  0  0
   -4.2503    3.9463   -6.5036 H   0  0  0  0  0
   -6.0323    4.1812   -8.1776 H   0  0  0  0  0
   -3.3414    6.3909  -10.7354 H   0  0  0  0  0
   -1.5549    6.1702   -9.0502 H   0  0  0  0  0
   -7.7544    6.6443  -10.2511 H   0  0  0  0  0
   -3.6093    5.6775   -4.8406 H   0  0  0  0  0
   -4.4888    9.9748   -3.2695 H   0  0  0  0  0
   -3.4050   11.3141   -2.9340 H   0  0  0  0  0
   -3.0054    9.6753   -2.3708 H   0  0  0  0  0
   -0.7019   10.4490   -5.3121 H   0  0  0  0  0
   -0.7526   10.3697   -3.5606 H   0  0  0  0  0
   -1.4317   11.7806   -4.3862 H   0  0  0  0  0
   -2.8897   10.3263   -6.6456 H   0  0  0  0  0
   -3.6345   11.5893   -5.6399 H   0  0  0  0  0
   -4.4141   10.0092   -5.8367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  2 77  1  0  0  0
  3  4  1  0  0  0
  3 78  1  0  0  0
  3 79  1  0  0  0
  4  5  1  0  0  0
  4 80  1  0  0  0
  4 81  1  0  0  0
  5 50  1  0  0  0
  5  6  1  0  0  0
  5 82  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 83  1  0  0  0
  9 10  1  0  0  0
  9 84  1  0  0  0
  9 85  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 87  1  0  0  0
 14 15  1  0  0  0
 14 88  1  0  0  0
 14 89  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 90  1  0  0  0
 17 18  1  0  0  0
 17 91  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 92  1  0  0  0
 20 21  2  0  0  0
 20 93  1  0  0  0
 21 22  1  0  0  0
 21 94  1  0  0  0
 22 23  2  0  0  0
 22 95  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 96  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 97  1  0  0  0
 28 29  1  0  0  0
 28 98  1  0  0  0
 28 99  1  0  0  0
 29 30  1  0  0  0
 29100  1  0  0  0
 29101  1  0  0  0
 30 31  1  0  0  0
 30102  1  0  0  0
 30103  1  0  0  0
 31104  1  0  0  0
 31105  1  0  0  0
 31106  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34107  1  0  0  0
 35 46  1  0  0  0
 35 36  1  0  0  0
 35108  1  0  0  0
 36 37  1  0  0  0
 36109  1  0  0  0
 36110  1  0  0  0
 37 38  1  0  0  0
 37111  1  0  0  0
 37112  1  0  0  0
 38 39  1  0  0  0
 38113  1  0  0  0
 38114  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41115  1  0  0  0
 42 43  2  0  0  0
 42116  1  0  0  0
 43 44  1  0  0  0
 43117  1  0  0  0
 44 45  2  0  0  0
 44118  1  0  0  0
 45119  1  0  0  0
 46 47  1  0  0  0
 46120  1  0  0  0
 46121  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49122  1  0  0  0
 50 51  1  0  0  0
 50123  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 65  1  0  0  0
 53 54  1  0  0  0
 53124  1  0  0  0
 54 55  1  0  0  0
 54125  1  0  0  0
 54126  1  0  0  0
 55 56  2  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56127  1  0  0  0
 57 58  2  0  0  0
 57128  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 59 60  2  0  0  0
 59129  1  0  0  0
 60130  1  0  0  0
 61 64  1  0  0  0
 61 63  2  0  0  0
 61 62  2  0  0  0
 64131  1  0  0  0
 65 66  1  0  0  0
 65132  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 69 72  1  0  0  0
 69 71  1  0  0  0
 69 70  1  0  0  0
 70133  1  0  0  0
 70134  1  0  0  0
 70135  1  0  0  0
 71136  1  0  0  0
 71137  1  0  0  0
 71138  1  0  0  0
 72139  1  0  0  0
 72140  1  0  0  0
 72141  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL385918

>  <PubChem CID>
44333481

>  <Formula>
C51H69N7O13S

>  <Molecular Weight>
1020.209000

>  <IUPAC Name>
3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-6-phenoxyhexanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C51H69N7O13S/c1-6-8-20-40(56-48(64)42(58-50(66)71-51(3,4)5)28-33-23-25-37(26-24-33)72(67,68)69)46(62)53-32-44(59)55-43(29-34-31-52-39-22-14-13-19-38(34)39)49(65)57-41(21-9-7-2)47(63)54-35(30-45(60)61)16-15-27-70-36-17-11-10-12-18-36/h10-14,17-19,22-26,31,35,40-43,52H,6-9,15-16,20-21,27-30,32H2,1-5H3,(H,53,62)(H,54,63)(H,55,59)(H,56,64)(H,57,65)(H,58,66)(H,60,61)(H,67,68,69)/t35?,40-,41-,42-,43+/m0/s1

>  <InChI Key>
CWCIEGCNXSWALH-FSPWFZOQSA-N

