
 CHEMBL3354586

143144  0  0  0  0  0  0  0  0999 V2000
   13.4993    8.2854   -8.5366 C   0  0  0  0  0
   13.7805    6.8803   -8.0238 C   0  0  0  0  0
   13.2397    6.6928   -6.6086 C   0  0  0  0  0
   13.4391    5.2622   -6.0907 C   0  0  0  0  0
   12.9833    5.1814   -4.6302 C   0  0  0  0  0
   12.8403    3.8552   -4.0250 N   0  0  0  0  0
   12.1284    2.8175   -4.7955 C   0  0  0  0  0
   13.1833    1.8083   -5.2767 C   0  0  0  0  0
   14.2861    2.1864   -5.6924 O   0  0  0  0  0
   12.9432    0.4662   -5.3152 N   0  0  0  0  0
   11.9841   -0.3485   -4.5465 C   0  0  0  0  0
   12.1302   -0.1245   -3.0325 C   0  0  0  0  0
   11.3741   -1.1253   -2.1369 C   0  0  0  0  0
   11.8849   -2.5564   -2.2924 C   0  0  0  0  0
   11.5049   -0.6930   -0.6726 C   0  0  0  0  0
   10.5507   -0.1594   -5.0903 C   0  0  0  0  0
    9.7073    0.5386   -4.5265 O   0  0  0  0  0
   10.2043   -0.7102   -6.2939 N   0  0  0  0  0
   10.9383   -1.6863   -7.0800 C   0  0  0  0  0
   10.5592   -3.0993   -6.6432 C   0  0  0  0  0
   11.1017   -3.6808   -5.7096 O   0  0  0  0  0
    9.4962   -3.6594   -7.2907 N   0  0  0  0  0
   12.6993    3.7712   -2.6304 C   0  0  0  0  0
   11.6962    3.2933   -2.0988 O   0  0  0  0  0
   13.8419    4.3262   -1.7519 C   0  0  0  0  0
   13.6476    5.7967   -1.3493 C   0  0  0  0  0
   12.6341    5.9502   -0.2113 C   0  0  0  0  0
   12.1334    7.7004   -0.0046 S   0  0  0  0  0
   13.5849    8.3460    0.8903 C   0  0  0  0  0
   13.5847    9.8713    0.8545 C   0  0  0  0  0
   14.9149   10.3645    1.3784 C   0  0  0  0  0
   15.1470   10.4620    2.5778 O   0  0  0  0  0
   15.8533   10.6100    0.3940 N   0  0  0  0  0
   17.2836   10.5939    0.7317 C   0  0  0  0  0
   17.7875    9.1490    0.5335 C   0  0  0  0  0
   18.7285    8.6770    1.1638 O   0  0  0  0  0
   17.2004    8.4214   -0.4953 N   0  0  0  0  0
   17.8870    8.3795   -1.8132 C   0  0  0  0  0
   18.8858    7.1895   -1.7021 C   0  0  0  0  0
   18.8517    6.4178   -0.7400 O   0  0  0  0  0
   19.7032    6.9271   -2.7710 N   0  0  0  0  0
   20.5217    5.6978   -2.8485 C   0  0  0  0  0
   19.6100    4.4505   -3.1198 C   0  0  0  0  0
   19.9041    3.5269   -3.8755 O   0  0  0  0  0
   18.4925    4.3894   -2.3224 N   0  0  0  0  0
   17.4942    3.3310   -2.3579 C   0  0  0  0  0
   16.2668    3.9295   -1.6480 C   0  0  0  0  0
   16.3238    4.3515   -0.4924 O   0  0  0  0  0
   15.1266    4.0571   -2.4115 N   0  0  0  0  0
   17.9744    2.1014   -1.5929 C   0  0  0  0  0
   17.7496    0.8864   -2.4468 C   0  0  0  0  0
   16.7346    0.2031   -2.3869 O   0  0  0  0  0
   18.7447    0.6234   -3.3403 N   0  0  0  0  0
   21.5943    5.8780   -3.9307 C   0  0  0  0  0
   22.7420    4.8759   -3.8248 C   0  0  0  0  0
   23.8121    5.2250   -4.8321 C   0  0  0  0  0
   23.7686    4.8845   -6.0098 O   0  0  0  0  0
   24.8090    6.0286   -4.3689 N   0  0  0  0  0
   16.8763    8.1531   -2.9894 C   0  0  0  0  0
   15.5067    8.8007   -2.7367 C   0  0  0  0  0
   17.4433    8.6858   -4.3311 C   0  0  0  0  0
   16.5537    8.4207   -5.5403 C   0  0  0  0  0
   18.0753   11.5956   -0.1195 C   0  0  0  0  0
   19.5329   11.6753    0.2792 C   0  0  0  0  0
   20.5312   11.0911   -0.5139 C   0  0  0  0  0
   21.8600   11.0813   -0.0870 C   0  0  0  0  0
   22.1974   11.6634    1.1274 C   0  0  0  0  0
   21.2291   12.2712    1.9182 C   0  0  0  0  0
   19.8985   12.2771    1.4930 C   0  0  0  0  0
   23.5033   11.6110    1.5161 O   0  0  0  0  0
   13.9048    8.4112   -9.5452 H   0  0  0  0  0
   12.4222    8.4784   -8.5784 H   0  0  0  0  0
   13.9568    9.0403   -7.8890 H   0  0  0  0  0
   13.3207    6.1519   -8.7011 H   0  0  0  0  0
   14.8616    6.7013   -8.0352 H   0  0  0  0  0
   12.1686    6.9317   -6.5950 H   0  0  0  0  0
   13.7294    7.4036   -5.9330 H   0  0  0  0  0
   14.4951    4.9757   -6.1593 H   0  0  0  0  0
   12.8792    4.5785   -6.7347 H   0  0  0  0  0
   13.7067    5.7565   -4.0508 H   0  0  0  0  0
   12.0116    5.6766   -4.5086 H   0  0  0  0  0
   11.6215    3.2498   -5.6621 H   0  0  0  0  0
   11.3652    2.3425   -4.1881 H   0  0  0  0  0
   13.7812   -0.0260   -5.6034 H   0  0  0  0  0
   12.2793   -1.3805   -4.7553 H   0  0  0  0  0
   11.7808    0.8749   -2.7702 H   0  0  0  0  0
   13.1973   -0.1476   -2.7717 H   0  0  0  0  0
   10.3085   -1.1082   -2.3948 H   0  0  0  0  0
   11.6705   -2.9474   -3.2890 H   0  0  0  0  0
   12.9660   -2.6137   -2.1281 H   0  0  0  0  0
   11.3970   -3.2238   -1.5739 H   0  0  0  0  0
   12.5514   -0.7017   -0.3485 H   0  0  0  0  0
   11.1143    0.3200   -0.5281 H   0  0  0  0  0
   10.9408   -1.3638   -0.0161 H   0  0  0  0  0
    9.2279   -0.5588   -6.5163 H   0  0  0  0  0
   12.0180   -1.5569   -6.9801 H   0  0  0  0  0
   10.6689   -1.5381   -8.1303 H   0  0  0  0  0
    8.9330   -3.1703   -7.9719 H   0  0  0  0  0
    9.1801   -4.5658   -6.9672 H   0  0  0  0  0
   13.8463    3.7067   -0.8440 H   0  0  0  0  0
   13.3114    6.3925   -2.2006 H   0  0  0  0  0
   14.6064    6.2207   -1.0330 H   0  0  0  0  0
   13.0342    5.5648    0.7322 H   0  0  0  0  0
   11.7203    5.3924   -0.4349 H   0  0  0  0  0
   14.4989    7.9554    0.4372 H   0  0  0  0  0
   13.5520    7.9893    1.9253 H   0  0  0  0  0
   12.7877   10.2891    1.4803 H   0  0  0  0  0
   13.4352   10.2525   -0.1631 H   0  0  0  0  0
   15.6303   10.2580   -0.5260 H   0  0  0  0  0
   17.3920   10.8252    1.7977 H   0  0  0  0  0
   17.2302    7.4547   -0.1566 H   0  0  0  0  0
   18.4593    9.2988   -1.9493 H   0  0  0  0  0
   19.8855    7.6545   -3.4472 H   0  0  0  0  0
   20.9935    5.5519   -1.8690 H   0  0  0  0  0
   18.5066    4.9494   -1.4643 H   0  0  0  0  0
   17.2660    3.1198   -3.4085 H   0  0  0  0  0
   15.0867    3.5812   -3.3113 H   0  0  0  0  0
   19.0427    2.1579   -1.3472 H   0  0  0  0  0
   17.4468    1.9499   -0.6439 H   0  0  0  0  0
   19.4224    1.3390   -3.5969 H   0  0  0  0  0
   18.5962   -0.1335   -3.9942 H   0  0  0  0  0
   21.1389    5.8144   -4.9281 H   0  0  0  0  0
   22.0126    6.8917   -3.8590 H   0  0  0  0  0
   22.4149    3.8507   -4.0214 H   0  0  0  0  0
   23.1727    4.8894   -2.8168 H   0  0  0  0  0
   24.9693    6.1922   -3.3841 H   0  0  0  0  0
   25.5610    6.2429   -5.0132 H   0  0  0  0  0
   16.7054    7.0729   -3.0952 H   0  0  0  0  0
   14.7881    8.5309   -3.5171 H   0  0  0  0  0
   15.0641    8.4597   -1.7999 H   0  0  0  0  0
   15.5841    9.8923   -2.7110 H   0  0  0  0  0
   18.4038    8.2210   -4.5526 H   0  0  0  0  0
   17.6280    9.7643   -4.2544 H   0  0  0  0  0
   15.6443    9.0274   -5.5144 H   0  0  0  0  0
   16.2743    7.3641   -5.5974 H   0  0  0  0  0
   17.0869    8.6788   -6.4613 H   0  0  0  0  0
   17.6348   12.5960   -0.0145 H   0  0  0  0  0
   17.9900   11.3560   -1.1861 H   0  0  0  0  0
   20.2877   10.6161   -1.4582 H   0  0  0  0  0
   22.6275   10.6046   -0.6891 H   0  0  0  0  0
   21.4835   12.7297    2.8683 H   0  0  0  0  0
   19.1434   12.7341    2.1299 H   0  0  0  0  0
   23.5649   11.9588    2.4211 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  3  1  0  0  0
  2 74  1  0  0  0
  2 75  1  0  0  0
  3  4  1  0  0  0
  3 76  1  0  0  0
  3 77  1  0  0  0
  4  5  1  0  0  0
  4 78  1  0  0  0
  4 79  1  0  0  0
  5  6  1  0  0  0
  5 80  1  0  0  0
  5 81  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 82  1  0  0  0
  7 83  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 84  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 85  1  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 12 87  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 88  1  0  0  0
 14 89  1  0  0  0
 14 90  1  0  0  0
 14 91  1  0  0  0
 15 92  1  0  0  0
 15 93  1  0  0  0
 15 94  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 95  1  0  0  0
 19 20  1  0  0  0
 19 96  1  0  0  0
 19 97  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 98  1  0  0  0
 22 99  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25100  1  0  0  0
 26 27  1  0  0  0
 26101  1  0  0  0
 26102  1  0  0  0
 27 28  1  0  0  0
 27103  1  0  0  0
 27104  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29105  1  0  0  0
 29106  1  0  0  0
 30 31  1  0  0  0
 30107  1  0  0  0
 30108  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33109  1  0  0  0
 34 63  1  0  0  0
 34 35  1  0  0  0
 34110  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37111  1  0  0  0
 38 59  1  0  0  0
 38 39  1  0  0  0
 38112  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41113  1  0  0  0
 42 54  1  0  0  0
 42 43  1  0  0  0
 42114  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45115  1  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 46116  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49117  1  0  0  0
 50 51  1  0  0  0
 50118  1  0  0  0
 50119  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53120  1  0  0  0
 53121  1  0  0  0
 54 55  1  0  0  0
 54122  1  0  0  0
 54123  1  0  0  0
 55 56  1  0  0  0
 55124  1  0  0  0
 55125  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58126  1  0  0  0
 58127  1  0  0  0
 59 61  1  0  0  0
 59 60  1  0  0  0
 59128  1  0  0  0
 60129  1  0  0  0
 60130  1  0  0  0
 60131  1  0  0  0
 61 62  1  0  0  0
 61132  1  0  0  0
 61133  1  0  0  0
 62134  1  0  0  0
 62135  1  0  0  0
 62136  1  0  0  0
 63 64  1  0  0  0
 63137  1  0  0  0
 63138  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65139  1  0  0  0
 66 67  2  0  0  0
 66140  1  0  0  0
 67 68  1  0  0  0
 67 70  1  0  0  0
 68 69  2  0  0  0
 68141  1  0  0  0
 69142  1  0  0  0
 70143  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354586

>  <PubChem CID>
118720276

>  <Formula>
C46H73N11O12S

>  <Molecular Weight>
1004.215000

>  <IUPAC Name>
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCCN(CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)C(=O)C1CCSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)C(C)CC)CC2=CC=C(C=C2)O

>  <Isomeric SMILES>
CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)[C@@H]1CCSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)[C@@H](C)CC)CC2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C46H73N11O12S/c1-6-8-9-18-57(25-39(63)52-32(21-26(3)4)41(64)50-24-37(49)61)46(69)31-16-19-70-20-17-38(62)51-33(22-28-10-12-29(58)13-11-28)44(67)56-40(27(5)7-2)45(68)53-30(14-15-35(47)59)42(65)55-34(23-36(48)60)43(66)54-31/h10-13,26-27,30-34,40,58H,6-9,14-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,66)(H,55,65)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1

>  <InChI Key>
BCZNWIGBGJBZBD-SFKWGLIHSA-N

