
 CHEMBL406303

133135  0  0  0  0  0  0  0  0999 V2000
    4.6358    6.7714    0.4460 C   0  0  0  0  0
    5.1511    5.3376    0.5987 C   0  0  0  0  0
    5.3383    4.6980   -0.7813 C   0  0  0  0  0
    6.4328    5.2846    1.4647 C   0  0  0  0  0
    6.8050    3.8199    1.7894 C   0  0  0  0  0
    5.9570    2.9757    2.0744 O   0  0  0  0  0
    8.1538    3.5431    1.8171 N   0  0  0  0  0
    8.6378    2.1656    1.8424 C   0  0  0  0  0
    9.0533    1.7999    0.4004 C   0  0  0  0  0
    9.4208    2.6425   -0.4237 O   0  0  0  0  0
    9.0089    0.4578    0.1139 N   0  0  0  0  0
    9.4488   -0.0896   -1.1759 C   0  0  0  0  0
   10.9701   -0.3074   -1.1667 C   0  0  0  0  0
   11.7230   -0.2254   -2.8292 S   0  0  0  0  0
   12.3675    1.7273   -2.9383 S   0  0  0  0  0
   10.9112    2.5908   -3.6203 C   0  0  0  0  0
   11.2694    3.9983   -4.0721 C   0  0  0  0  0
   11.2387    5.0607   -2.9912 C   0  0  0  0  0
   10.6253    6.1182   -3.1422 O   0  0  0  0  0
   12.0275    4.8349   -1.8884 N   0  0  0  0  0
   12.1844    5.8813   -0.8867 C   0  0  0  0  0
   10.9850    5.8822    0.0876 C   0  0  0  0  0
   10.9023    5.1628    1.0823 O   0  0  0  0  0
    9.9785    6.7609   -0.2783 N   0  0  0  0  0
    9.4021    7.6170    0.7716 C   0  0  0  0  0
    8.3595    6.8452    1.6011 C   0  0  0  0  0
    8.1663    7.0668    2.7930 O   0  0  0  0  0
    7.5386    6.0236    0.8539 N   0  0  0  0  0
    8.7475    8.8543    0.1336 C   0  0  0  0  0
    8.4719    9.9642    1.1175 C   0  0  0  0  0
    9.4836   10.8676    1.4714 C   0  0  0  0  0
    9.2319   11.8819    2.3964 C   0  0  0  0  0
    7.9717   11.9986    2.9798 C   0  0  0  0  0
    6.9622   11.1006    2.6404 C   0  0  0  0  0
    7.2099   10.0883    1.7131 C   0  0  0  0  0
   13.5076    5.7713   -0.1115 C   0  0  0  0  0
   13.8089    7.0670    0.6173 C   0  0  0  0  0
   13.4274    7.2399    1.9553 C   0  0  0  0  0
   13.6136    8.4694    2.5901 C   0  0  0  0  0
   14.1868    9.5262    1.8945 C   0  0  0  0  0
   14.5858    9.3731    0.5715 C   0  0  0  0  0
   14.3956    8.1442   -0.0661 C   0  0  0  0  0
   14.3356   10.7125    2.5492 O   0  0  0  0  0
    8.7506   -1.4592   -1.3091 C   0  0  0  0  0
    8.6641   -2.1797   -0.3044 O   0  0  0  0  0
    8.3054   -1.9022   -2.5540 N   0  0  0  0  0
    7.8524   -3.2860   -2.5938 C   0  0  0  0  0
    7.6818   -0.9904   -3.5328 C   0  0  0  0  0
    7.7732   -1.4876   -4.9809 C   0  0  0  0  0
    8.8726   -1.6820   -5.5108 O   0  0  0  0  0
    6.6774   -1.7797   -5.7335 N   0  0  0  0  0
    5.2273   -1.7015   -5.4945 C   0  0  0  0  0
    4.7478   -2.4758   -4.2602 C   0  0  0  0  0
    3.2521   -2.7939   -4.3474 C   0  0  0  0  0
    2.7687   -3.6002   -3.1432 C   0  0  0  0  0
    1.3390   -3.8534   -3.2777 N   0  0  0  0  0
    0.9223   -4.8717   -3.9254 C   0  0  0  0  0
    1.6019   -5.8573   -4.5514 N   0  0  0  0  0
   -0.4052   -5.0634   -4.0839 N   0  0  0  0  0
    4.7958   -0.2214   -5.4834 C   0  0  0  0  0
    5.0841    0.5272   -4.5456 O   0  0  0  0  0
    4.1996    0.3412   -6.5744 N   0  0  0  0  0
    3.6993   -0.2846   -7.7877 C   0  0  0  0  0
    2.2249   -0.6483   -7.6332 C   0  0  0  0  0
    1.8434   -1.7111   -7.1568 O   0  0  0  0  0
    1.3347    0.3285   -7.9777 N   0  0  0  0  0
    9.7261    1.9886    2.8959 C   0  0  0  0  0
   11.0701    1.6172    2.3323 C   0  0  0  0  0
   11.4390    0.4552    2.2041 O   0  0  0  0  0
   11.8514    2.6565    1.9370 N   0  0  0  0  0
    3.6763    6.7800   -0.0827 H   0  0  0  0  0
    4.4799    7.2364    1.4250 H   0  0  0  0  0
    5.3344    7.3948   -0.1215 H   0  0  0  0  0
    4.3667    4.7688    1.1160 H   0  0  0  0  0
    6.0589    5.2521   -1.3912 H   0  0  0  0  0
    5.6870    3.6637   -0.6985 H   0  0  0  0  0
    4.3876    4.6792   -1.3250 H   0  0  0  0  0
    6.2060    5.7433    2.4360 H   0  0  0  0  0
    8.7860    4.2469    1.4428 H   0  0  0  0  0
    7.7972    1.5130    2.1085 H   0  0  0  0  0
    8.8398   -0.2231    0.8530 H   0  0  0  0  0
    9.1436    0.6234   -1.9388 H   0  0  0  0  0
   11.4766    0.4222   -0.5268 H   0  0  0  0  0
   11.2175   -1.2925   -0.7537 H   0  0  0  0  0
   10.1113    2.6127   -2.8780 H   0  0  0  0  0
   10.5662    2.0233   -4.4910 H   0  0  0  0  0
   10.5238    4.3059   -4.8170 H   0  0  0  0  0
   12.2429    4.0393   -4.5756 H   0  0  0  0  0
   12.2657    3.8769   -1.6477 H   0  0  0  0  0
   12.1877    6.8406   -1.4219 H   0  0  0  0  0
   10.0948    7.1748   -1.2030 H   0  0  0  0  0
   10.2206    7.9014    1.4449 H   0  0  0  0  0
    7.8843    5.7379   -0.0573 H   0  0  0  0  0
    7.8189    8.5805   -0.3847 H   0  0  0  0  0
    9.4030    9.2588   -0.6502 H   0  0  0  0  0
   10.4773   10.7854    1.0364 H   0  0  0  0  0
   10.0223   12.5759    2.6696 H   0  0  0  0  0
    7.7789   12.7823    3.7074 H   0  0  0  0  0
    5.9838   11.1796    3.1069 H   0  0  0  0  0
    6.4145    9.3855    1.4753 H   0  0  0  0  0
   14.3341    5.5601   -0.8027 H   0  0  0  0  0
   13.4915    4.9346    0.5974 H   0  0  0  0  0
   12.9631    6.4275    2.5118 H   0  0  0  0  0
   13.3043    8.6031    3.6236 H   0  0  0  0  0
   15.0343   10.1944    0.0213 H   0  0  0  0  0
   14.6968    8.0378   -1.1065 H   0  0  0  0  0
   14.7844   11.3410    1.9606 H   0  0  0  0  0
    6.8315   -3.3377   -2.2045 H   0  0  0  0  0
    8.4966   -3.9190   -1.9750 H   0  0  0  0  0
    7.8870   -3.6732   -3.6146 H   0  0  0  0  0
    8.1706   -0.0149   -3.5222 H   0  0  0  0  0
    6.6593   -0.8212   -3.2064 H   0  0  0  0  0
    6.9558   -2.0866   -6.6583 H   0  0  0  0  0
    4.7959   -2.2010   -6.3650 H   0  0  0  0  0
    4.9244   -1.9169   -3.3375 H   0  0  0  0  0
    5.3026   -3.4184   -4.1841 H   0  0  0  0  0
    3.0525   -3.3563   -5.2674 H   0  0  0  0  0
    2.6760   -1.8628   -4.4138 H   0  0  0  0  0
    2.9255   -3.0195   -2.2268 H   0  0  0  0  0
    3.3491   -4.5210   -3.0187 H   0  0  0  0  0
    2.5734   -5.9351   -4.2858 H   0  0  0  0  0
    1.1306   -6.7512   -4.4746 H   0  0  0  0  0
   -0.9001   -4.2396   -3.7539 H   0  0  0  0  0
   -0.6430   -5.2452   -5.0516 H   0  0  0  0  0
    3.9451    1.3081   -6.4109 H   0  0  0  0  0
    4.2671   -1.1788   -8.0510 H   0  0  0  0  0
    3.8153    0.4374   -8.6024 H   0  0  0  0  0
    1.6033    1.2525   -8.2855 H   0  0  0  0  0
    0.3510    0.1390   -7.8258 H   0  0  0  0  0
    9.4368    1.1873    3.5881 H   0  0  0  0  0
    9.8352    2.8851    3.5198 H   0  0  0  0  0
   12.7384    2.4381    1.5057 H   0  0  0  0  0
   11.4807    3.6007    1.8171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  3 75  1  0  0  0
  3 76  1  0  0  0
  3 77  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 78  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 79  1  0  0  0
  8 67  1  0  0  0
  8  9  1  0  0  0
  8 80  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 81  1  0  0  0
 12 44  1  0  0  0
 12 13  1  0  0  0
 12 82  1  0  0  0
 13 14  1  0  0  0
 13 83  1  0  0  0
 13 84  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 85  1  0  0  0
 16 86  1  0  0  0
 17 18  1  0  0  0
 17 87  1  0  0  0
 17 88  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 89  1  0  0  0
 21 36  1  0  0  0
 21 22  1  0  0  0
 21 90  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 91  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 92  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 93  1  0  0  0
 29 30  1  0  0  0
 29 94  1  0  0  0
 29 95  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 96  1  0  0  0
 32 33  2  0  0  0
 32 97  1  0  0  0
 33 34  1  0  0  0
 33 98  1  0  0  0
 34 35  2  0  0  0
 34 99  1  0  0  0
 35100  1  0  0  0
 36 37  1  0  0  0
 36101  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38103  1  0  0  0
 39 40  2  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41105  1  0  0  0
 42106  1  0  0  0
 43107  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 47108  1  0  0  0
 47109  1  0  0  0
 47110  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  1  0  0  0
 51113  1  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52114  1  0  0  0
 53 54  1  0  0  0
 53115  1  0  0  0
 53116  1  0  0  0
 54 55  1  0  0  0
 54117  1  0  0  0
 54118  1  0  0  0
 55 56  1  0  0  0
 55119  1  0  0  0
 55120  1  0  0  0
 56 57  2  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 58121  1  0  0  0
 58122  1  0  0  0
 59123  1  0  0  0
 59124  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62125  1  0  0  0
 63 64  1  0  0  0
 63126  1  0  0  0
 63127  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66128  1  0  0  0
 66129  1  0  0  0
 67 68  1  0  0  0
 67130  1  0  0  0
 67131  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70132  1  0  0  0
 70133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL406303

>  <PubChem CID>
44386183

>  <Formula>
C44H63N13O11S2

>  <Molecular Weight>
1014.188000

>  <IUPAC Name>
(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H63N13O11S2/c1-24(2)37-42(67)54-31(20-33(45)59)40(65)55-32(43(68)57(3)22-36(62)51-28(10-7-16-49-44(47)48)38(63)50-21-34(46)60)23-70-69-17-15-35(61)52-29(19-26-11-13-27(58)14-12-26)39(64)53-30(41(66)56-37)18-25-8-5-4-6-9-25/h4-6,8-9,11-14,24,28-32,37,58H,7,10,15-23H2,1-3H3,(H2,45,59)(H2,46,60)(H,50,63)(H,51,62)(H,52,61)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H4,47,48,49)/t28-,29+,30-,31-,32-,37+/m0/s1

>  <InChI Key>
HRSISEQPKZEMCR-RZLJCCINSA-N

