
 CHEMBL3350893

165171  0  0  0  0  0  0  0  0999 V2000
   -7.3829   -5.7311   -0.5110 C   0  0  0  0  0
   -5.8765   -5.5184   -0.6369 C   0  0  0  0  0
   -5.1661   -6.6433   -1.4148 C   0  0  0  0  0
   -3.6343   -6.4803   -1.5426 C   0  0  0  0  0
   -2.9311   -7.4146   -1.9387 O   0  0  0  0  0
   -3.0702   -5.3237   -1.0706 N   0  0  0  0  0
   -1.6223   -5.0258   -1.0661 C   0  0  0  0  0
   -0.7848   -5.9139   -0.1023 C   0  0  0  0  0
    0.3205   -5.5710    0.3146 O   0  0  0  0  0
   -1.2928   -7.1663    0.1761 N   0  0  0  0  0
   -0.4562   -8.1854    0.8096 C   0  0  0  0  0
    0.5941   -8.7602   -0.1530 C   0  0  0  0  0
   -0.1989  -10.0050   -1.2652 S   0  0  0  0  0
    0.6939   -9.7417   -3.0953 S   0  0  0  0  0
   -0.7290   -9.3781   -4.2015 C   0  0  0  0  0
   -1.5374  -10.6352   -4.5899 C   0  0  0  0  0
   -2.8023  -10.1723   -5.3477 C   0  0  0  0  0
   -2.7752   -9.2749   -6.1880 O   0  0  0  0  0
   -3.9413  -10.9048   -5.0814 N   0  0  0  0  0
   -5.2070  -10.6892   -5.8154 C   0  0  0  0  0
   -6.0779  -11.9612   -5.5653 C   0  0  0  0  0
   -5.5774  -13.0838   -5.6903 O   0  0  0  0  0
   -7.3953  -11.8193   -5.1948 N   0  0  0  0  0
   -8.3470  -12.9507   -5.2008 C   0  0  0  0  0
   -9.2972  -12.8412   -3.9781 C   0  0  0  0  0
  -10.4554  -13.2375   -3.9523 O   0  0  0  0  0
   -8.6475  -12.3963   -2.8474 N   0  0  0  0  0
   -9.1566  -12.5979   -1.4728 C   0  0  0  0  0
   -8.0092  -12.0692   -0.5915 C   0  0  0  0  0
   -7.6174  -12.6066    0.4368 O   0  0  0  0  0
   -7.4749  -10.8905   -1.0698 N   0  0  0  0  0
   -6.3220  -10.2154   -0.4915 C   0  0  0  0  0
   -6.2822   -8.8513   -1.2141 C   0  0  0  0  0
   -7.0675   -8.5791   -2.1253 O   0  0  0  0  0
   -5.3569   -7.9491   -0.7672 N   0  0  0  0  0
   -5.0504  -11.0486   -0.7167 C   0  0  0  0  0
   -4.0319  -10.9002    0.4172 C   0  0  0  0  0
   -3.0241  -12.0543    0.4041 C   0  0  0  0  0
   -2.0477  -11.9564    1.5741 C   0  0  0  0  0
   -1.0111  -12.9672    1.4632 N   0  0  0  0  0
  -10.4593  -11.8404   -1.1619 C   0  0  0  0  0
  -11.0678  -12.2623    0.1456 C   0  0  0  0  0
  -11.9835  -13.2827    0.3193 C   0  0  0  0  0
  -12.2554  -13.3974    1.6553 N   0  0  0  0  0
  -11.5369  -12.4677    2.3688 C   0  0  0  0  0
  -11.4777  -12.2416    3.7496 C   0  0  0  0  0
  -10.6416  -11.2182    4.2046 C   0  0  0  0  0
   -9.9060  -10.4445    3.3111 C   0  0  0  0  0
   -9.9814  -10.6813    1.9335 C   0  0  0  0  0
  -10.8017  -11.7211    1.4471 C   0  0  0  0  0
   -9.1118  -13.0149   -6.5324 C   0  0  0  0  0
   -9.5989  -14.4084   -6.8464 C   0  0  0  0  0
  -10.9219  -14.7821   -6.5861 C   0  0  0  0  0
  -11.3456  -16.0950   -6.8082 C   0  0  0  0  0
  -10.4500  -17.0664   -7.2568 C   0  0  0  0  0
   -9.1538  -16.6743   -7.5962 C   0  0  0  0  0
   -8.7214  -15.3642   -7.3712 C   0  0  0  0  0
  -10.9046  -18.3541   -7.5694 N   0  0  0  0  0
   -5.8219   -9.3203   -5.4556 C   0  0  0  0  0
   -7.1177   -8.9295   -6.1377 C   0  0  0  0  0
   -8.1080   -8.2736   -5.3876 C   0  0  0  0  0
   -9.3433   -7.9560   -5.9506 C   0  0  0  0  0
   -9.5978   -8.2684   -7.2816 C   0  0  0  0  0
   -8.6099   -8.8795   -8.0515 C   0  0  0  0  0
   -7.3717   -9.2005   -7.4877 C   0  0  0  0  0
   -0.7854  -11.4931   -5.5212 N   0  0  0  0  0
   -0.7908  -12.8489   -5.6671 C   0  0  0  0  0
   -0.3175  -13.3128   -6.7091 O   0  0  0  0  0
   -1.3357  -13.7891   -4.5703 C   0  0  0  0  0
   -0.4735  -13.6733   -3.2977 C   0  0  0  0  0
   -0.5574  -14.8238   -2.3155 C   0  0  0  0  0
    0.5707  -15.6223   -2.0634 C   0  0  0  0  0
    0.5453  -16.6046   -1.0678 C   0  0  0  0  0
   -0.6162  -16.7996   -0.3295 C   0  0  0  0  0
   -1.7518  -16.0430   -0.5823 C   0  0  0  0  0
   -1.7175  -15.0488   -1.5621 C   0  0  0  0  0
   -0.6743  -17.7155    0.6792 O   0  0  0  0  0
   -2.7912  -13.5395   -4.3866 N   0  0  0  0  0
    0.1363   -7.7927    2.1700 C   0  0  0  0  0
    1.0604   -8.3520    2.7415 O   0  0  0  0  0
   -0.5780   -6.8508    2.8301 O   0  0  0  0  0
   -1.0101   -5.0157   -2.4799 C   0  0  0  0  0
    0.3049   -4.2674   -2.5434 C   0  0  0  0  0
    1.5181   -4.9685   -2.5988 C   0  0  0  0  0
    2.7349   -4.2847   -2.5688 C   0  0  0  0  0
    2.7526   -2.8936   -2.4916 C   0  0  0  0  0
    1.5537   -2.1849   -2.4531 C   0  0  0  0  0
    0.3351   -2.8665   -2.4816 C   0  0  0  0  0
   -5.6418   -4.2574   -1.2810 O   0  0  0  0  0
   -7.6185   -6.6147    0.0891 H   0  0  0  0  0
   -7.8477   -5.8418   -1.4968 H   0  0  0  0  0
   -7.8520   -4.8621   -0.0370 H   0  0  0  0  0
   -5.4527   -5.4412    0.3715 H   0  0  0  0  0
   -5.5468   -6.6737   -2.4440 H   0  0  0  0  0
   -3.6928   -4.5213   -0.9730 H   0  0  0  0  0
   -1.5735   -4.0174   -0.6339 H   0  0  0  0  0
   -1.9117   -7.5258   -0.5445 H   0  0  0  0  0
   -1.1732   -8.9670    1.0811 H   0  0  0  0  0
    1.0667   -7.9715   -0.7458 H   0  0  0  0  0
    1.3805   -9.2943    0.3898 H   0  0  0  0  0
   -0.3106   -8.9099   -5.1002 H   0  0  0  0  0
   -1.3670   -8.6270   -3.7253 H   0  0  0  0  0
   -1.8447  -11.1876   -3.7014 H   0  0  0  0  0
   -3.7775  -11.8429   -4.7002 H   0  0  0  0  0
   -4.9555  -10.7038   -6.8836 H   0  0  0  0  0
   -7.8202  -10.9021   -5.1596 H   0  0  0  0  0
   -7.7693  -13.8711   -5.0500 H   0  0  0  0  0
   -7.6359  -12.3617   -2.9441 H   0  0  0  0  0
   -9.2590  -13.6783   -1.3216 H   0  0  0  0  0
   -7.9260  -10.4400   -1.8647 H   0  0  0  0  0
   -6.5350  -10.0569    0.5711 H   0  0  0  0  0
   -4.7128   -8.2110   -0.0313 H   0  0  0  0  0
   -4.5793  -10.7892   -1.6739 H   0  0  0  0  0
   -5.3145  -12.1107   -0.7947 H   0  0  0  0  0
   -4.5443  -10.8852    1.3861 H   0  0  0  0  0
   -3.4991   -9.9491    0.3135 H   0  0  0  0  0
   -3.5606  -13.0101    0.4647 H   0  0  0  0  0
   -2.4858  -12.0509   -0.5507 H   0  0  0  0  0
   -2.5809  -12.0722    2.5234 H   0  0  0  0  0
   -1.5700  -10.9764    1.5881 H   0  0  0  0  0
   -0.3822  -12.9164    2.2622 H   0  0  0  0  0
   -1.4188  -13.9019    1.4755 H   0  0  0  0  0
  -10.2872  -10.7565   -1.1503 H   0  0  0  0  0
  -11.2013  -12.0103   -1.9503 H   0  0  0  0  0
  -12.4505  -13.9476   -0.3960 H   0  0  0  0  0
  -12.8798  -14.0766    2.0673 H   0  0  0  0  0
  -12.0479  -12.8445    4.4483 H   0  0  0  0  0
  -10.5625  -11.0279    5.2722 H   0  0  0  0  0
   -9.2587   -9.6565    3.6858 H   0  0  0  0  0
   -9.3932  -10.0785    1.2504 H   0  0  0  0  0
   -8.4646  -12.6922   -7.3594 H   0  0  0  0  0
   -9.9539  -12.3103   -6.5299 H   0  0  0  0  0
  -11.6323  -14.0593   -6.1892 H   0  0  0  0  0
  -12.3813  -16.3535   -6.6072 H   0  0  0  0  0
   -8.4603  -17.3915   -8.0259 H   0  0  0  0  0
   -7.6927  -15.0979   -7.6065 H   0  0  0  0  0
  -11.7023  -18.6415   -7.0106 H   0  0  0  0  0
  -10.1665  -19.0513   -7.5646 H   0  0  0  0  0
   -5.1068   -8.5180   -5.6727 H   0  0  0  0  0
   -5.9689   -9.3012   -4.3694 H   0  0  0  0  0
   -7.9296   -8.0135   -4.3463 H   0  0  0  0  0
  -10.1043   -7.4637   -5.3502 H   0  0  0  0  0
  -10.5607   -8.0226   -7.7231 H   0  0  0  0  0
   -8.8049   -9.1041   -9.0978 H   0  0  0  0  0
   -6.6196   -9.6650   -8.1209 H   0  0  0  0  0
   -0.4536  -11.0381   -6.3654 H   0  0  0  0  0
   -1.2352  -14.8098   -4.9661 H   0  0  0  0  0
   -0.7115  -12.7598   -2.7455 H   0  0  0  0  0
    0.5771  -13.5542   -3.6016 H   0  0  0  0  0
    1.4944  -15.4607   -2.6157 H   0  0  0  0  0
    1.4402  -17.1871   -0.8747 H   0  0  0  0  0
   -2.6513  -16.2003    0.0054 H   0  0  0  0  0
   -2.5938  -14.4206   -1.6921 H   0  0  0  0  0
    0.2130  -18.0891    0.8047 H   0  0  0  0  0
   -3.1459  -14.2786   -3.7755 H   0  0  0  0  0
   -3.2493  -13.7572   -5.2838 H   0  0  0  0  0
   -0.0681   -6.7014    3.6532 H   0  0  0  0  0
   -1.7034   -4.5390   -3.1855 H   0  0  0  0  0
   -0.8668   -6.0398   -2.8456 H   0  0  0  0  0
    1.5277   -6.0554   -2.6326 H   0  0  0  0  0
    3.6687   -4.8402   -2.5875 H   0  0  0  0  0
    3.7012   -2.3645   -2.4533 H   0  0  0  0  0
    1.5693   -1.1002   -2.3880 H   0  0  0  0  0
   -0.5885   -2.2945   -2.4348 H   0  0  0  0  0
   -6.3148   -4.1439   -1.9798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 90  1  0  0  0
  1 91  1  0  0  0
  1 92  1  0  0  0
  2 89  1  0  0  0
  2  3  1  0  0  0
  2 93  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 94  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 95  1  0  0  0
  7 82  1  0  0  0
  7  8  1  0  0  0
  7 96  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 97  1  0  0  0
 11 79  1  0  0  0
 11 12  1  0  0  0
 11 98  1  0  0  0
 12 13  1  0  0  0
 12 99  1  0  0  0
 12100  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15101  1  0  0  0
 15102  1  0  0  0
 16 66  1  0  0  0
 16 17  1  0  0  0
 16103  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19104  1  0  0  0
 20 59  1  0  0  0
 20 21  1  0  0  0
 20105  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23106  1  0  0  0
 24 51  1  0  0  0
 24 25  1  0  0  0
 24107  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27108  1  0  0  0
 28 41  1  0  0  0
 28 29  1  0  0  0
 28109  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31110  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32111  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35112  1  0  0  0
 36 37  1  0  0  0
 36113  1  0  0  0
 36114  1  0  0  0
 37 38  1  0  0  0
 37115  1  0  0  0
 37116  1  0  0  0
 38 39  1  0  0  0
 38117  1  0  0  0
 38118  1  0  0  0
 39 40  1  0  0  0
 39119  1  0  0  0
 39120  1  0  0  0
 40121  1  0  0  0
 40122  1  0  0  0
 41 42  1  0  0  0
 41123  1  0  0  0
 41124  1  0  0  0
 42 50  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43125  1  0  0  0
 44 45  1  0  0  0
 44126  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46127  1  0  0  0
 47 48  2  0  0  0
 47128  1  0  0  0
 48 49  1  0  0  0
 48129  1  0  0  0
 49 50  2  0  0  0
 49130  1  0  0  0
 51 52  1  0  0  0
 51131  1  0  0  0
 51132  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53133  1  0  0  0
 54 55  2  0  0  0
 54134  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  2  0  0  0
 56135  1  0  0  0
 57136  1  0  0  0
 58137  1  0  0  0
 58138  1  0  0  0
 59 60  1  0  0  0
 59139  1  0  0  0
 59140  1  0  0  0
 60 61  2  0  0  0
 60 65  1  0  0  0
 61 62  1  0  0  0
 61141  1  0  0  0
 62 63  2  0  0  0
 62142  1  0  0  0
 63 64  1  0  0  0
 63143  1  0  0  0
 64 65  2  0  0  0
 64144  1  0  0  0
 65145  1  0  0  0
 66 67  1  0  0  0
 66146  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 78  1  0  0  0
 69 70  1  0  0  0
 69147  1  0  0  0
 70 71  1  0  0  0
 70148  1  0  0  0
 70149  1  0  0  0
 71 72  2  0  0  0
 71 76  1  0  0  0
 72 73  1  0  0  0
 72150  1  0  0  0
 73 74  2  0  0  0
 73151  1  0  0  0
 74 75  1  0  0  0
 74 77  1  0  0  0
 75 76  2  0  0  0
 75152  1  0  0  0
 76153  1  0  0  0
 77154  1  0  0  0
 78155  1  0  0  0
 78156  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81157  1  0  0  0
 82 83  1  0  0  0
 82158  1  0  0  0
 82159  1  0  0  0
 83 84  2  0  0  0
 83 88  1  0  0  0
 84 85  1  0  0  0
 84160  1  0  0  0
 85 86  2  0  0  0
 85161  1  0  0  0
 86 87  1  0  0  0
 86162  1  0  0  0
 87 88  2  0  0  0
 87163  1  0  0  0
 88164  1  0  0  0
 89165  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3350893

>  <PubChem CID>
16153193

>  <Formula>
C63H76N12O12S2

>  <Molecular Weight>
1257.493000

>  <IUPAC Name>
(4R,7S,10S,13S,16R,19S,22S,25R)-13-(4-aminobutyl)-25-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-19-[(4-aminophenyl)methyl]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)O)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)C(=O)O)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C63H76N12O12S2/c1-36(76)54-62(85)72-50(30-38-14-6-3-7-15-38)59(82)74-53(63(86)87)35-89-88-34-52(73-55(78)45(66)28-39-21-25-43(77)26-22-39)61(84)70-48(29-37-12-4-2-5-13-37)57(80)69-49(31-40-19-23-42(65)24-20-40)58(81)71-51(32-41-33-67-46-17-9-8-16-44(41)46)60(83)68-47(56(79)75-54)18-10-11-27-64/h2-9,12-17,19-26,33,36,45,47-54,67,76-77H,10-11,18,27-32,34-35,64-66H2,1H3,(H,68,83)(H,69,80)(H,70,84)(H,71,81)(H,72,85)(H,73,78)(H,74,82)(H,75,79)(H,86,87)/t36-,45+,47+,48+,49+,50+,51-,52+,53+,54+/m1/s1

>  <InChI Key>
CGKCQZCBEXFSFW-UWQWSZFXSA-N

