
 CHEMBL3144292

168173  0  0  0  0  0  0  0  0999 V2000
    0.2310   -8.9808    1.1381 C   0  0  0  0  0
    0.2619   -8.2301   -0.1900 C   0  0  0  0  0
   -1.0342   -7.4299   -0.4570 C   0  0  0  0  0
   -1.0635   -6.8767   -1.9115 C   0  0  0  0  0
   -2.0804   -6.8475   -2.6035 O   0  0  0  0  0
    0.1129   -6.3328   -2.3688 N   0  0  0  0  0
    0.1310   -5.4171   -3.5078 C   0  0  0  0  0
   -0.2030   -3.9718   -3.0910 C   0  0  0  0  0
    0.5990   -3.4300   -1.5286 S   0  0  0  0  0
   -0.6874   -1.9924   -0.8201 S   0  0  0  0  0
   -1.9296   -2.9856    0.1016 C   0  0  0  0  0
   -2.8332   -2.0739    0.9413 C   0  0  0  0  0
   -3.3640   -2.8164    2.1882 C   0  0  0  0  0
   -3.2324   -2.3536    3.3200 O   0  0  0  0  0
   -4.0126   -3.9938    1.9477 N   0  0  0  0  0
   -4.6104   -4.8172    3.0070 C   0  0  0  0  0
   -5.8105   -5.5064    2.3212 C   0  0  0  0  0
   -6.1418   -5.2290    1.1651 O   0  0  0  0  0
   -6.4876   -6.4677    3.0373 N   0  0  0  0  0
   -7.2901   -7.4431    2.2884 C   0  0  0  0  0
   -6.2391   -8.3925    1.6740 C   0  0  0  0  0
   -5.6638   -9.2638    2.3253 O   0  0  0  0  0
   -5.8443   -8.0408    0.3982 N   0  0  0  0  0
   -4.6753   -8.6278   -0.2413 C   0  0  0  0  0
   -3.4743   -7.6490   -0.0966 C   0  0  0  0  0
   -3.5838   -6.4423    0.1237 O   0  0  0  0  0
   -2.2355   -8.2455   -0.2634 N   0  0  0  0  0
   -5.0090   -8.9423   -1.7076 C   0  0  0  0  0
   -4.0226   -9.9001   -2.3785 C   0  0  0  0  0
   -4.4951  -10.3189   -3.7717 C   0  0  0  0  0
   -3.4628  -11.2341   -4.4278 C   0  0  0  0  0
   -3.8268  -11.5598   -5.7987 N   0  0  0  0  0
   -8.2670   -8.1923    3.2005 C   0  0  0  0  0
   -9.3330   -8.8997    2.4176 C   0  0  0  0  0
  -10.5144   -8.3409    1.9685 C   0  0  0  0  0
  -11.1997   -9.2906    1.2615 N   0  0  0  0  0
  -10.4923  -10.4691    1.2396 C   0  0  0  0  0
  -10.8003  -11.6925    0.6324 C   0  0  0  0  0
   -9.8820  -12.7363    0.7754 C   0  0  0  0  0
   -8.7051  -12.5610    1.4985 C   0  0  0  0  0
   -8.4124  -11.3302    2.0976 C   0  0  0  0  0
   -9.3198  -10.2587    1.9666 C   0  0  0  0  0
   -3.5436   -5.8035    3.5236 C   0  0  0  0  0
   -3.8457   -6.4745    4.8442 C   0  0  0  0  0
   -3.9338   -7.8754    4.9218 C   0  0  0  0  0
   -4.2222   -8.5005    6.1377 C   0  0  0  0  0
   -4.4051   -7.7300    7.2857 C   0  0  0  0  0
   -4.2986   -6.3442    7.2252 C   0  0  0  0  0
   -4.0170   -5.7168    6.0099 C   0  0  0  0  0
   -4.6897   -8.2742    8.5062 O   0  0  0  0  0
   -4.3791  -10.5801    6.1869 I   0  0  0  0  0
   -3.9067   -1.3097    0.2602 N   0  0  0  0  0
   -4.9962   -1.9122   -0.3156 C   0  0  0  0  0
   -6.0003   -2.0541    0.3825 O   0  0  0  0  0
   -4.9962   -2.3101   -1.8102 C   0  0  0  0  0
   -3.8090   -1.7913   -2.6279 C   0  0  0  0  0
   -4.1028   -1.6907   -4.1084 C   0  0  0  0  0
   -4.5470   -0.4804   -4.6588 C   0  0  0  0  0
   -4.8164   -0.3829   -6.0240 C   0  0  0  0  0
   -4.6471   -1.4921   -6.8502 C   0  0  0  0  0
   -4.2112   -2.7015   -6.3119 C   0  0  0  0  0
   -3.9429   -2.8029   -4.9467 C   0  0  0  0  0
   -5.1746   -3.7611   -1.9365 N   0  0  0  0  0
   -6.3377   -4.4647   -2.0382 C   0  0  0  0  0
   -6.2853   -5.6965   -2.0011 O   0  0  0  0  0
   -7.6490   -3.7552   -2.2957 C   0  0  0  0  0
   -7.8259   -3.5065   -3.7909 C   0  0  0  0  0
   -9.5699   -3.0867   -4.1497 S   0  0  0  0  0
   -9.4790   -2.7567   -5.9636 C   0  0  0  0  0
   -9.1633   -4.0311   -6.7754 C   0  0  0  0  0
  -10.4028   -4.9065   -6.9690 C   0  0  0  0  0
  -11.6425   -4.1060   -7.4085 C   0  0  0  0  0
  -11.3471   -2.5989   -7.5124 C   0  0  0  0  0
  -10.7143   -2.1129   -6.3297 O   0  0  0  0  0
  -12.6480   -1.8032   -7.7150 C   0  0  0  0  0
  -13.3734   -2.2813   -8.8481 O   0  0  0  0  0
  -12.1389   -4.6577   -8.6413 O   0  0  0  0  0
  -10.0838   -5.9195   -7.9458 O   0  0  0  0  0
   -8.6465   -3.6715   -8.0767 O   0  0  0  0  0
    1.4855   -5.5172   -4.2166 C   0  0  0  0  0
    2.5034   -4.9928   -3.7600 O   0  0  0  0  0
    1.6359   -6.3102   -5.3179 N   0  0  0  0  0
    0.6911   -7.1266   -6.0945 C   0  0  0  0  0
    0.0464   -8.2657   -5.2816 C   0  0  0  0  0
   -0.3882   -9.2840   -6.1875 O   0  0  0  0  0
   -0.3416   -6.2996   -6.9157 C   0  0  0  0  0
    0.3197   -5.5613   -8.0748 C   0  0  0  0  0
   -1.3900   -7.0984   -7.4683 O   0  0  0  0  0
    1.3758   -7.3254   -0.1606 O   0  0  0  0  0
    0.0704   -8.2903    1.9730 H   0  0  0  0  0
    1.1911   -9.4769    1.3188 H   0  0  0  0  0
   -0.5510   -9.7453    1.1556 H   0  0  0  0  0
    0.4395   -8.9423   -1.0047 H   0  0  0  0  0
   -1.0831   -6.5566    0.2064 H   0  0  0  0  0
    0.8851   -6.2510   -1.7007 H   0  0  0  0  0
   -0.6515   -5.7209   -4.2028 H   0  0  0  0  0
   -1.2851   -3.9180   -2.9409 H   0  0  0  0  0
    0.0651   -3.2665   -3.8850 H   0  0  0  0  0
   -1.3767   -3.6636    0.7620 H   0  0  0  0  0
   -2.5075   -3.5961   -0.5957 H   0  0  0  0  0
   -2.1950   -1.2869    1.3707 H   0  0  0  0  0
   -4.2929   -4.2602    1.0040 H   0  0  0  0  0
   -4.9901   -4.1583    3.7947 H   0  0  0  0  0
   -6.1024   -6.7807    3.9187 H   0  0  0  0  0
   -7.8334   -6.9236    1.4899 H   0  0  0  0  0
   -6.1119   -7.1091    0.0649 H   0  0  0  0  0
   -4.4174   -9.5551    0.2849 H   0  0  0  0  0
   -2.2186   -9.1950   -0.6079 H   0  0  0  0  0
   -5.0610   -8.0146   -2.2888 H   0  0  0  0  0
   -6.0089   -9.3953   -1.7500 H   0  0  0  0  0
   -3.8819  -10.7906   -1.7543 H   0  0  0  0  0
   -3.0483   -9.4156   -2.4873 H   0  0  0  0  0
   -5.4601  -10.8353   -3.6986 H   0  0  0  0  0
   -4.6489   -9.4238   -4.3872 H   0  0  0  0  0
   -3.3615  -12.1618   -3.8540 H   0  0  0  0  0
   -2.4807  -10.7508   -4.4322 H   0  0  0  0  0
   -4.7421  -12.0120   -5.8085 H   0  0  0  0  0
   -3.9510  -10.6993   -6.3350 H   0  0  0  0  0
   -8.7556   -7.4759    3.8751 H   0  0  0  0  0
   -7.7429   -8.9033    3.8508 H   0  0  0  0  0
  -10.9184   -7.3429    2.0814 H   0  0  0  0  0
  -12.0928   -9.1502    0.8099 H   0  0  0  0  0
  -11.7162  -11.8314    0.0675 H   0  0  0  0  0
  -10.0909  -13.6989    0.3147 H   0  0  0  0  0
   -8.0033  -13.3847    1.5997 H   0  0  0  0  0
   -7.4883  -11.2067    2.6556 H   0  0  0  0  0
   -2.5835   -5.2837    3.6475 H   0  0  0  0  0
   -3.3592   -6.5713    2.7620 H   0  0  0  0  0
   -3.7885   -8.4766    4.0249 H   0  0  0  0  0
   -4.4307   -5.7509    8.1266 H   0  0  0  0  0
   -3.9229   -4.6320    5.9852 H   0  0  0  0  0
   -4.7285   -9.2415    8.3917 H   0  0  0  0  0
   -4.3013   -0.7273    0.9950 H   0  0  0  0  0
   -5.8914   -1.8177   -2.2077 H   0  0  0  0  0
   -2.9510   -2.4534   -2.5114 H   0  0  0  0  0
   -3.4905   -0.8030   -2.2746 H   0  0  0  0  0
   -4.6797    0.3980   -4.0306 H   0  0  0  0  0
   -5.1548    0.5607   -6.4455 H   0  0  0  0  0
   -4.8552   -1.4145   -7.9145 H   0  0  0  0  0
   -4.0812   -3.5667   -6.9580 H   0  0  0  0  0
   -3.6106   -3.7576   -4.5437 H   0  0  0  0  0
   -4.3980   -4.3737   -1.7088 H   0  0  0  0  0
   -7.7154   -2.8290   -1.7177 H   0  0  0  0  0
   -8.4376   -4.4137   -1.9086 H   0  0  0  0  0
   -7.1857   -2.6835   -4.1215 H   0  0  0  0  0
   -7.5461   -4.4031   -4.3500 H   0  0  0  0  0
   -8.6943   -2.0098   -6.1255 H   0  0  0  0  0
   -8.3587   -4.6188   -6.3264 H   0  0  0  0  0
  -10.6329   -5.4263   -6.0320 H   0  0  0  0  0
  -12.4219   -4.2620   -6.6516 H   0  0  0  0  0
  -10.7183   -2.3972   -8.3880 H   0  0  0  0  0
  -13.2912   -1.8796   -6.8311 H   0  0  0  0  0
  -12.4197   -0.7421   -7.8629 H   0  0  0  0  0
  -14.1231   -1.6697   -8.9730 H   0  0  0  0  0
  -12.7709   -3.9920   -8.9976 H   0  0  0  0  0
  -10.8712   -5.9422   -8.5364 H   0  0  0  0  0
   -8.6943   -4.5040   -8.5935 H   0  0  0  0  0
    2.5960   -6.3055   -5.6476 H   0  0  0  0  0
    1.3290   -7.6306   -6.8351 H   0  0  0  0  0
   -0.8220   -7.9249   -4.7153 H   0  0  0  0  0
    0.7705   -8.7124   -4.5924 H   0  0  0  0  0
   -0.7566  -10.0127   -5.6544 H   0  0  0  0  0
   -0.8284   -5.5547   -6.2808 H   0  0  0  0  0
    0.7559   -6.2694   -8.7881 H   0  0  0  0  0
    1.1019   -4.8804   -7.7280 H   0  0  0  0  0
   -0.4260   -4.9812   -8.6298 H   0  0  0  0  0
   -1.1267   -8.0415   -7.4098 H   0  0  0  0  0
    2.1659   -7.8240    0.1202 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 27  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 80  1  0  0  0
  7  8  1  0  0  0
  7 96  1  0  0  0
  8  9  1  0  0  0
  8 97  1  0  0  0
  8 98  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 99  1  0  0  0
 11100  1  0  0  0
 12 52  1  0  0  0
 12 13  1  0  0  0
 12101  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15102  1  0  0  0
 16 43  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 33  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 28  1  0  0  0
 24 25  1  0  0  0
 24107  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27108  1  0  0  0
 28 29  1  0  0  0
 28109  1  0  0  0
 28110  1  0  0  0
 29 30  1  0  0  0
 29111  1  0  0  0
 29112  1  0  0  0
 30 31  1  0  0  0
 30113  1  0  0  0
 30114  1  0  0  0
 31 32  1  0  0  0
 31115  1  0  0  0
 31116  1  0  0  0
 32117  1  0  0  0
 32118  1  0  0  0
 33 34  1  0  0  0
 33119  1  0  0  0
 33120  1  0  0  0
 34 42  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35121  1  0  0  0
 36 37  1  0  0  0
 36122  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38123  1  0  0  0
 39 40  2  0  0  0
 39124  1  0  0  0
 40 41  1  0  0  0
 40125  1  0  0  0
 41 42  2  0  0  0
 41126  1  0  0  0
 43 44  1  0  0  0
 43127  1  0  0  0
 43128  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45129  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48130  1  0  0  0
 49131  1  0  0  0
 50132  1  0  0  0
 52 53  1  0  0  0
 52133  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 63  1  0  0  0
 55 56  1  0  0  0
 55134  1  0  0  0
 56 57  1  0  0  0
 56135  1  0  0  0
 56136  1  0  0  0
 57 58  2  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58137  1  0  0  0
 59 60  2  0  0  0
 59138  1  0  0  0
 60 61  1  0  0  0
 60139  1  0  0  0
 61 62  2  0  0  0
 61140  1  0  0  0
 62141  1  0  0  0
 63 64  1  0  0  0
 63142  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66143  1  0  0  0
 66144  1  0  0  0
 67 68  1  0  0  0
 67145  1  0  0  0
 67146  1  0  0  0
 68 69  1  0  0  0
 69 74  1  0  0  0
 69 70  1  0  0  0
 69147  1  0  0  0
 70 71  1  0  0  0
 70 79  1  0  0  0
 70148  1  0  0  0
 71 72  1  0  0  0
 71 78  1  0  0  0
 71149  1  0  0  0
 72 73  1  0  0  0
 72 77  1  0  0  0
 72150  1  0  0  0
 73 74  1  0  0  0
 73 75  1  0  0  0
 73151  1  0  0  0
 75 76  1  0  0  0
 75152  1  0  0  0
 75153  1  0  0  0
 76154  1  0  0  0
 77155  1  0  0  0
 78156  1  0  0  0
 79157  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82158  1  0  0  0
 83 86  1  0  0  0
 83 84  1  0  0  0
 83159  1  0  0  0
 84 85  1  0  0  0
 84160  1  0  0  0
 84161  1  0  0  0
 85162  1  0  0  0
 86 88  1  0  0  0
 86 87  1  0  0  0
 86163  1  0  0  0
 87164  1  0  0  0
 87165  1  0  0  0
 87166  1  0  0  0
 88167  1  0  0  0
 89168  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144292

>  <PubChem CID>
90663880

>  <Formula>
C58H79IN10O17S3

>  <Molecular Weight>
1407.409000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxy-3-iodanylphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2S)-3-phenyl-2-[3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)I)NC(=O)C(CC5=CC=CC=C5)NC(=O)CCSC6C(C(C(C(O6)CO)O)O)O)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[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)O)[123I])NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CCS[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)C(=O)N[C@@H](CO)[C@@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C58H79IN10O17S3/c1-29(72)41(25-70)66-56(84)43-28-89-88-27-42(67-52(80)38(21-31-10-4-3-5-11-31)62-46(75)17-19-87-58-50(78)49(77)48(76)45(26-71)86-58)55(83)64-39(22-32-15-16-44(74)35(59)20-32)53(81)65-40(23-33-24-61-36-13-7-6-12-34(33)36)54(82)63-37(14-8-9-18-60)51(79)69-47(30(2)73)57(85)68-43/h3-7,10-13,15-16,20,24,29-30,37-43,45,47-50,58,61,70-74,76-78H,8-9,14,17-19,21-23,25-28,60H2,1-2H3,(H,62,75)(H,63,82)(H,64,83)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,79)/t29-,30-,37+,38+,39+,40-,41+,42+,43+,45+,47+,48-,49+,50+,58+/m1/s1/i59-4

>  <InChI Key>
CWSQNDPKRNEXNE-NRCFFMAJSA-N

