
 CHEMBL407809

173178  0  0  0  0  0  0  0  0999 V2000
    6.3513    7.2705    5.9031 C   0  0  0  0  0
    6.5485    6.6378    4.5568 C   0  0  0  0  0
    6.5311    5.4112    4.4322 O   0  0  0  0  0
    6.7134    7.3865    3.4379 N   0  0  0  0  0
    6.7379    8.8396    3.2013 C   0  0  0  0  0
    5.5318    9.5894    3.7939 C   0  0  0  0  0
    5.3628   10.9723    3.2031 C   0  0  0  0  0
    4.5654   11.1725    2.0676 C   0  0  0  0  0
    4.4346   12.4467    1.5121 C   0  0  0  0  0
    5.1082   13.5187    2.0818 C   0  0  0  0  0
    5.9084   13.3400    3.2049 C   0  0  0  0  0
    6.0330   12.0683    3.7657 C   0  0  0  0  0
    4.9645   14.7455    1.5034 O   0  0  0  0  0
    8.0844    9.4390    3.6614 C   0  0  0  0  0
    8.3009    9.7231    4.8444 O   0  0  0  0  0
    9.1301    9.6090    2.8034 N   0  0  0  0  0
    9.2972    9.3173    1.3742 C   0  0  0  0  0
    9.1071    7.8297    1.0378 C   0  0  0  0  0
    9.9072    7.4471   -0.2107 C   0  0  0  0  0
    9.7840    5.9647   -0.5520 C   0  0  0  0  0
   10.7093    5.6574   -1.6386 N   0  0  0  0  0
   11.8853    5.2340   -1.3766 C   0  0  0  0  0
   12.4907    5.0042   -0.1916 N   0  0  0  0  0
   12.7350    4.9494   -2.3867 N   0  0  0  0  0
    8.4151   10.2606    0.5298 C   0  0  0  0  0
    7.3320    9.8978    0.0655 O   0  0  0  0  0
    8.7786   11.5627    0.3656 N   0  0  0  0  0
   10.0753   12.2370    0.5698 C   0  0  0  0  0
   10.8679   12.3353   -0.7501 C   0  0  0  0  0
   11.2108   10.7236   -1.5531 S   0  0  0  0  0
   13.2611   10.6481   -1.6223 S   0  0  0  0  0
   13.7160    9.9711    0.0230 C   0  0  0  0  0
   14.9533   10.6907    0.5827 C   0  0  0  0  0
   15.0373   10.6391    2.0456 N   0  0  0  0  0
   14.1278   11.2719    2.8669 C   0  0  0  0  0
   13.0766   11.7559    2.4466 O   0  0  0  0  0
   14.6251   11.4561    4.3129 C   0  0  0  0  0
   15.1940   12.8022    4.3454 N   0  0  0  0  0
   16.5085   13.0484    4.0247 C   0  0  0  0  0
   17.2794   12.1342    3.7368 O   0  0  0  0  0
   16.8682   14.5511    3.8379 C   0  0  0  0  0
   16.1542   15.4807    4.7337 N   0  0  0  0  0
   14.8785   15.8993    4.4320 C   0  0  0  0  0
   14.1114   15.2122    3.7547 O   0  0  0  0  0
   14.4458   17.2404    5.0492 C   0  0  0  0  0
   13.5668   17.8471    4.0558 N   0  0  0  0  0
   14.1165   18.5304    2.9880 C   0  0  0  0  0
   15.2700   18.9537    2.9969 O   0  0  0  0  0
   13.1336   18.8266    1.8409 C   0  0  0  0  0
   11.9536   17.9562    1.9202 N   0  0  0  0  0
   11.9194   16.7048    1.3486 C   0  0  0  0  0
   12.8956   16.1907    0.8058 O   0  0  0  0  0
   10.5514   15.9909    1.4447 C   0  0  0  0  0
   10.7518   14.5974    1.0361 N   0  0  0  0  0
    9.7501   13.6597    1.0998 C   0  0  0  0  0
    8.6482   13.9515    1.5642 O   0  0  0  0  0
    9.5153   16.7246    0.5619 C   0  0  0  0  0
    8.2081   17.0613    1.2881 C   0  0  0  0  0
    8.3822   18.0894    2.3717 C   0  0  0  0  0
    9.4385   18.4895    2.8376 O   0  0  0  0  0
    7.2009   18.5299    2.8408 O   0  0  0  0  0
   12.7517   20.3138    1.9057 C   0  0  0  0  0
   11.9122   20.7376    0.7467 C   0  0  0  0  0
   10.5557   20.9438    0.6186 C   0  0  0  0  0
   10.2341   21.3062   -0.6615 N   0  0  0  0  0
   11.3763   21.3513   -1.3071 C   0  0  0  0  0
   12.4244   21.0203   -0.4961 N   0  0  0  0  0
   13.7363   16.9664    6.3781 C   0  0  0  0  0
   13.2168   18.2183    7.0450 C   0  0  0  0  0
   11.8790   18.6072    6.8701 C   0  0  0  0  0
   11.3987   19.7709    7.4703 C   0  0  0  0  0
   12.2541   20.5454    8.2434 C   0  0  0  0  0
   13.5821   20.1794    8.4265 C   0  0  0  0  0
   14.0665   19.0164    7.8257 C   0  0  0  0  0
   11.7918   21.6623    8.8201 F   0  0  0  0  0
   18.3900   14.7585    3.9509 C   0  0  0  0  0
   18.8163   16.1581    3.4921 C   0  0  0  0  0
   20.3245   16.3626    3.6144 C   0  0  0  0  0
   20.6481   17.7435    3.2697 N   0  0  0  0  0
   20.6740   18.6390    4.1800 C   0  0  0  0  0
   20.4237   18.5479    5.5047 N   0  0  0  0  0
   20.9851   19.9138    3.8640 N   0  0  0  0  0
   13.4690   11.3074    5.3105 C   0  0  0  0  0
   13.9607   10.9967    6.6968 C   0  0  0  0  0
   13.9994    9.7437    7.2791 C   0  0  0  0  0
   14.5496    9.8629    8.5267 N   0  0  0  0  0
   14.8775   11.1736    8.7790 C   0  0  0  0  0
   15.4731   11.7521    9.9069 C   0  0  0  0  0
   15.6919   13.1321    9.8900 C   0  0  0  0  0
   15.3228   13.9014    8.7904 C   0  0  0  0  0
   14.7278   13.3051    7.6725 C   0  0  0  0  0
   14.5038   11.9131    7.6567 C   0  0  0  0  0
   16.2520   10.0519    0.0439 C   0  0  0  0  0
   17.0700    9.4832    0.7653 O   0  0  0  0  0
   16.4802   10.1543   -1.2941 N   0  0  0  0  0
    6.8077    6.6283    6.6630 H   0  0  0  0  0
    5.2809    7.3588    6.1063 H   0  0  0  0  0
    6.8223    8.2451    5.9883 H   0  0  0  0  0
    6.7972    6.8014    2.6156 H   0  0  0  0  0
    6.6662    8.9269    2.1187 H   0  0  0  0  0
    5.6028    9.6906    4.8818 H   0  0  0  0  0
    4.6134    9.0154    3.6117 H   0  0  0  0  0
    4.0467   10.3386    1.6000 H   0  0  0  0  0
    3.8180   12.5991    0.6314 H   0  0  0  0  0
    6.4542   14.1680    3.6453 H   0  0  0  0  0
    6.6677   11.9373    4.6403 H   0  0  0  0  0
    5.5494   15.3629    1.9712 H   0  0  0  0  0
    9.9313   10.0064    3.2780 H   0  0  0  0  0
   10.3443    9.5647    1.1755 H   0  0  0  0  0
    8.0534    7.5850    0.8713 H   0  0  0  0  0
    9.4530    7.2140    1.8774 H   0  0  0  0  0
   10.9635    7.6976   -0.0518 H   0  0  0  0  0
    9.5667    8.0388   -1.0687 H   0  0  0  0  0
    8.7650    5.7501   -0.8943 H   0  0  0  0  0
    9.9465    5.3331    0.3284 H   0  0  0  0  0
   12.0294    5.4124    0.6098 H   0  0  0  0  0
   13.4783    5.2291   -0.2076 H   0  0  0  0  0
   13.1786    4.0465   -2.2700 H   0  0  0  0  0
   12.2324    4.9845   -3.2693 H   0  0  0  0  0
    8.0447   12.1171   -0.0662 H   0  0  0  0  0
   10.6473   11.7141    1.3396 H   0  0  0  0  0
   11.8168   12.8563   -0.5928 H   0  0  0  0  0
   10.3003   12.9305   -1.4754 H   0  0  0  0  0
   13.9048    8.8978   -0.0922 H   0  0  0  0  0
   12.8595   10.0740    0.6933 H   0  0  0  0  0
   14.9550   11.7567    0.3213 H   0  0  0  0  0
   15.9829   10.5082    2.4164 H   0  0  0  0  0
   15.4088   10.7176    4.5221 H   0  0  0  0  0
   14.5475   13.5673    4.1493 H   0  0  0  0  0
   16.5582   14.7935    2.8119 H   0  0  0  0  0
   16.7310   16.1197    5.2643 H   0  0  0  0  0
   15.3234   17.8804    5.1973 H   0  0  0  0  0
   12.7379   17.3149    3.8131 H   0  0  0  0  0
   13.6582   18.6003    0.9042 H   0  0  0  0  0
   11.1030   18.3360    2.3416 H   0  0  0  0  0
   10.2556   15.9690    2.5000 H   0  0  0  0  0
   11.7234   14.3094    0.9348 H   0  0  0  0  0
    9.2679   16.1112   -0.3140 H   0  0  0  0  0
    9.9335   17.6570    0.1623 H   0  0  0  0  0
    7.7611   16.1728    1.7376 H   0  0  0  0  0
    7.5030   17.4677    0.5537 H   0  0  0  0  0
    7.4086   19.2004    3.5242 H   0  0  0  0  0
   12.2076   20.5191    2.8375 H   0  0  0  0  0
   13.6561   20.9349    1.9376 H   0  0  0  0  0
    9.7924   20.8437    1.3789 H   0  0  0  0  0
   11.5075   21.6155   -2.3482 H   0  0  0  0  0
   13.3970   20.9908   -0.7725 H   0  0  0  0  0
   14.4253   16.4635    7.0674 H   0  0  0  0  0
   12.9061   16.2620    6.2320 H   0  0  0  0  0
   11.2037   18.0072    6.2639 H   0  0  0  0  0
   10.3660   20.0776    7.3413 H   0  0  0  0  0
   14.2295   20.8025    9.0351 H   0  0  0  0  0
   15.1074   18.7398    7.9740 H   0  0  0  0  0
   18.9187   14.0154    3.3414 H   0  0  0  0  0
   18.7067   14.5975    4.9895 H   0  0  0  0  0
   18.3015   16.9242    4.0824 H   0  0  0  0  0
   18.5100   16.3153    2.4502 H   0  0  0  0  0
   20.8439   15.7011    2.9117 H   0  0  0  0  0
   20.6862   16.0887    4.6122 H   0  0  0  0  0
   19.9555   17.6991    5.7875 H   0  0  0  0  0
   19.9498   19.3704    5.8592 H   0  0  0  0  0
   21.3118   19.9579    2.9031 H   0  0  0  0  0
   21.6750   20.3085    4.4914 H   0  0  0  0  0
   12.8049   10.4941    4.9888 H   0  0  0  0  0
   12.8523   12.2151    5.3357 H   0  0  0  0  0
   13.6901    8.7752    6.9089 H   0  0  0  0  0
   14.7038    9.1002    9.1715 H   0  0  0  0  0
   15.7596   11.1549   10.7664 H   0  0  0  0  0
   16.1546   13.6095   10.7508 H   0  0  0  0  0
   15.4983   14.9730    8.8030 H   0  0  0  0  0
   14.4428   13.9083    6.8190 H   0  0  0  0  0
   15.7991   10.5212   -1.9503 H   0  0  0  0  0
   17.3160    9.7194   -1.6668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 96  1  0  0  0
  1 97  1  0  0  0
  1 98  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 99  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5100  1  0  0  0
  6  7  1  0  0  0
  6101  1  0  0  0
  6102  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  9 10  2  0  0  0
  9104  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11105  1  0  0  0
 12106  1  0  0  0
 13107  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16108  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17109  1  0  0  0
 18 19  1  0  0  0
 18110  1  0  0  0
 18111  1  0  0  0
 19 20  1  0  0  0
 19112  1  0  0  0
 19113  1  0  0  0
 20 21  1  0  0  0
 20114  1  0  0  0
 20115  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23116  1  0  0  0
 23117  1  0  0  0
 24118  1  0  0  0
 24119  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27120  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28121  1  0  0  0
 29 30  1  0  0  0
 29122  1  0  0  0
 29123  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32124  1  0  0  0
 32125  1  0  0  0
 33 93  1  0  0  0
 33 34  1  0  0  0
 33126  1  0  0  0
 34 35  1  0  0  0
 34127  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 83  1  0  0  0
 37 38  1  0  0  0
 37128  1  0  0  0
 38 39  1  0  0  0
 38129  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 76  1  0  0  0
 41 42  1  0  0  0
 41130  1  0  0  0
 42 43  1  0  0  0
 42131  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 68  1  0  0  0
 45 46  1  0  0  0
 45132  1  0  0  0
 46 47  1  0  0  0
 46133  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 62  1  0  0  0
 49 50  1  0  0  0
 49134  1  0  0  0
 50 51  1  0  0  0
 50135  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 57  1  0  0  0
 53 54  1  0  0  0
 53136  1  0  0  0
 54 55  1  0  0  0
 54137  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57138  1  0  0  0
 57139  1  0  0  0
 58 59  1  0  0  0
 58140  1  0  0  0
 58141  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61142  1  0  0  0
 62 63  1  0  0  0
 62143  1  0  0  0
 62144  1  0  0  0
 63 64  2  0  0  0
 63 67  1  0  0  0
 64 65  1  0  0  0
 64145  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66146  1  0  0  0
 67147  1  0  0  0
 68 69  1  0  0  0
 68148  1  0  0  0
 68149  1  0  0  0
 69 70  2  0  0  0
 69 74  1  0  0  0
 70 71  1  0  0  0
 70150  1  0  0  0
 71 72  2  0  0  0
 71151  1  0  0  0
 72 73  1  0  0  0
 72 75  1  0  0  0
 73 74  2  0  0  0
 73152  1  0  0  0
 74153  1  0  0  0
 76 77  1  0  0  0
 76154  1  0  0  0
 76155  1  0  0  0
 77 78  1  0  0  0
 77156  1  0  0  0
 77157  1  0  0  0
 78 79  1  0  0  0
 78158  1  0  0  0
 78159  1  0  0  0
 79 80  2  0  0  0
 80 82  1  0  0  0
 80 81  1  0  0  0
 81160  1  0  0  0
 81161  1  0  0  0
 82162  1  0  0  0
 82163  1  0  0  0
 83 84  1  0  0  0
 83164  1  0  0  0
 83165  1  0  0  0
 84 92  1  0  0  0
 84 85  2  0  0  0
 85 86  1  0  0  0
 85166  1  0  0  0
 86 87  1  0  0  0
 86167  1  0  0  0
 87 92  1  0  0  0
 87 88  2  0  0  0
 88 89  1  0  0  0
 88168  1  0  0  0
 89 90  2  0  0  0
 89169  1  0  0  0
 90 91  1  0  0  0
 90170  1  0  0  0
 91 92  2  0  0  0
 91171  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95172  1  0  0  0
 95173  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL407809

>  <PubChem CID>
44400321

>  <Formula>
C60H78FN19O13S2

>  <Molecular Weight>
1356.522000

>  <IUPAC Name>
3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-13-[(4-fluorophenyl)methyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=C(C=C4)F)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=C(C=C4)F)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C60H78FN19O13S2/c1-31(81)72-43(22-33-12-16-37(82)17-13-33)54(89)73-41(9-5-21-69-60(65)66)52(87)80-48-29-95-94-28-47(50(62)85)79-56(91)45(24-34-26-70-39-7-3-2-6-38(34)39)77-51(86)40(8-4-20-68-59(63)64)74-55(90)44(23-32-10-14-35(61)15-11-32)76-57(92)46(25-36-27-67-30-71-36)78-53(88)42(75-58(48)93)18-19-49(83)84/h2-3,6-7,10-17,26-27,30,40-48,70,82H,4-5,8-9,18-25,28-29H2,1H3,(H2,62,85)(H,67,71)(H,72,81)(H,73,89)(H,74,90)(H,75,93)(H,76,92)(H,77,86)(H,78,88)(H,79,91)(H,80,87)(H,83,84)(H4,63,64,68)(H4,65,66,69)/t40-,41-,42+,43-,44-,45+,46-,47+,48+/m0/s1

>  <InChI Key>
CHBTZNAADZTZLP-XVRHLUALSA-N

