
 CHEMBL375214

125130  0  0  0  0  0  0  0  0999 V2000
    9.1371    1.7698   -7.7272 C   0  0  0  0  0
    9.2404    2.3047   -6.3245 C   0  0  0  0  0
   10.0719    3.1470   -5.9982 O   0  0  0  0  0
    8.3012    1.8198   -5.4493 N   0  0  0  0  0
    8.2176    2.2580   -4.0395 C   0  0  0  0  0
    7.7144    3.7136   -3.8839 C   0  0  0  0  0
    6.2324    3.8717   -4.2720 C   0  0  0  0  0
    5.5322    2.5172   -4.4572 C   0  0  0  0  0
    5.8706    1.6042   -3.4077 O   0  0  0  0  0
    7.2545    1.3603   -3.2009 C   0  0  0  0  0
    7.4114    1.5687   -1.7824 N   0  0  0  0  0
    8.2159    0.7864   -1.0013 C   0  0  0  0  0
    8.9160   -0.1089   -1.4617 O   0  0  0  0  0
    8.2399    1.1435    0.4730 C   0  0  0  0  0
    6.8608    1.1212    1.1338 C   0  0  0  0  0
    6.2342   -0.2801    0.9999 C   0  0  0  0  0
    5.7446   -0.6707   -0.0545 O   0  0  0  0  0
    6.3521   -1.0936    2.1034 N   0  0  0  0  0
    5.8222   -2.4694    2.1813 C   0  0  0  0  0
    4.3113   -2.6037    1.9077 C   0  0  0  0  0
    3.9200   -2.7167    0.4518 C   0  0  0  0  0
    4.5500   -3.3770   -0.3656 O   0  0  0  0  0
    2.7435   -2.1120    0.0816 N   0  0  0  0  0
    2.7863   -1.0357   -0.9377 C   0  0  0  0  0
    3.4465   -1.3291   -2.3149 C   0  0  0  0  0
    3.7213   -0.4140   -3.0931 O   0  0  0  0  0
    3.6021   -2.6430   -2.6765 N   0  0  0  0  0
    4.5059   -3.0351   -3.7689 C   0  0  0  0  0
    5.6302   -3.8830   -3.1249 C   0  0  0  0  0
    5.4904   -5.0809   -2.8838 O   0  0  0  0  0
    6.7584   -3.1702   -2.7539 N   0  0  0  0  0
    7.9290   -3.7942   -2.1007 C   0  0  0  0  0
    7.6166   -4.2672   -0.6626 C   0  0  0  0  0
    7.1215   -3.1986    0.1951 N   0  0  0  0  0
    6.7096   -3.5187    1.4739 C   0  0  0  0  0
    6.9429   -4.6008    2.0102 O   0  0  0  0  0
    8.5169   -4.9289   -2.9757 C   0  0  0  0  0
    9.8192   -5.5041   -2.4709 C   0  0  0  0  0
    9.8139   -6.6284   -1.6313 C   0  0  0  0  0
   11.0088   -7.1538   -1.1410 C   0  0  0  0  0
   12.2223   -6.5708   -1.4975 C   0  0  0  0  0
   12.2401   -5.4593   -2.3393 C   0  0  0  0  0
   11.0438   -4.9234   -2.8204 C   0  0  0  0  0
    3.7476   -3.8359   -4.8394 C   0  0  0  0  0
    4.6092   -4.2273   -6.0222 C   0  0  0  0  0
    5.2426   -5.4787   -6.0490 C   0  0  0  0  0
    6.0645   -5.8398   -7.1169 C   0  0  0  0  0
    6.2559   -4.9568   -8.1762 C   0  0  0  0  0
    5.6263   -3.7129   -8.1662 C   0  0  0  0  0
    4.8093   -3.3462   -7.0930 C   0  0  0  0  0
    1.3710   -0.4844   -1.2179 C   0  0  0  0  0
    0.6282   -0.1041    0.0347 C   0  0  0  0  0
   -0.2992   -0.8926    0.6904 C   0  0  0  0  0
   -0.7238   -0.2257    1.8057 N   0  0  0  0  0
   -0.0910    0.9911    1.8992 C   0  0  0  0  0
   -0.2161    1.9944    2.8675 C   0  0  0  0  0
    0.5390    3.1573    2.6962 C   0  0  0  0  0
    1.3882    3.3052    1.6019 C   0  0  0  0  0
    1.5088    2.2871    0.6468 C   0  0  0  0  0
    0.7539    1.1048    0.7932 C   0  0  0  0  0
    6.9202    1.5298    2.5477 N   0  0  0  0  0
    7.1417    2.8501    2.8770 C   0  0  0  0  0
    7.3856    3.7154    2.0432 O   0  0  0  0  0
    7.0701    3.1517    4.3505 C   0  0  0  0  0
    4.0066    2.6479   -4.4941 C   0  0  0  0  0
    3.4366    1.4291   -4.9795 O   0  0  0  0  0
    5.5841    4.6414   -3.2447 O   0  0  0  0  0
    8.4758    4.7076   -4.5768 O   0  0  0  0  0
    8.3518    1.0142   -7.8179 H   0  0  0  0  0
   10.0910    1.3208   -8.0141 H   0  0  0  0  0
    8.8990    2.5963   -8.4031 H   0  0  0  0  0
    7.7585    1.0109   -5.7340 H   0  0  0  0  0
    9.2402    2.1875   -3.6472 H   0  0  0  0  0
    7.8327    3.9840   -2.8269 H   0  0  0  0  0
    6.1272    4.4518   -5.1964 H   0  0  0  0  0
    5.8354    2.0576   -5.4041 H   0  0  0  0  0
    7.4441    0.3049   -3.4293 H   0  0  0  0  0
    6.7946    2.2601   -1.3785 H   0  0  0  0  0
    8.7073    2.1310    0.5582 H   0  0  0  0  0
    8.9082    0.4363    0.9805 H   0  0  0  0  0
    6.1698    1.8177    0.6439 H   0  0  0  0  0
    7.1595   -0.9100    2.6907 H   0  0  0  0  0
    5.9454   -2.6928    3.2512 H   0  0  0  0  0
    3.7780   -1.7653    2.3709 H   0  0  0  0  0
    3.9451   -3.5234    2.3819 H   0  0  0  0  0
    2.1741   -1.8364    0.8724 H   0  0  0  0  0
    3.3843   -0.2365   -0.4832 H   0  0  0  0  0
    3.5616   -3.3082   -1.9014 H   0  0  0  0  0
    4.9567   -2.1446   -4.2234 H   0  0  0  0  0
    6.6788   -2.1613   -2.6934 H   0  0  0  0  0
    8.6705   -2.9872   -2.0364 H   0  0  0  0  0
    6.8666   -5.0663   -0.6681 H   0  0  0  0  0
    8.5128   -4.6600   -0.1733 H   0  0  0  0  0
    6.5045   -2.5402   -0.2790 H   0  0  0  0  0
    8.6732   -4.5528   -3.9963 H   0  0  0  0  0
    7.8016   -5.7521   -3.0867 H   0  0  0  0  0
    8.8728   -7.0945   -1.3437 H   0  0  0  0  0
   10.9899   -8.0165   -0.4803 H   0  0  0  0  0
   13.1537   -6.9827   -1.1190 H   0  0  0  0  0
   13.1879   -5.0082   -2.6205 H   0  0  0  0  0
   11.0745   -4.0543   -3.4733 H   0  0  0  0  0
    2.8999   -3.2419   -5.2077 H   0  0  0  0  0
    3.2970   -4.7374   -4.4037 H   0  0  0  0  0
    5.1062   -6.1814   -5.2279 H   0  0  0  0  0
    6.5532   -6.8107   -7.1180 H   0  0  0  0  0
    6.8927   -5.2416   -9.0094 H   0  0  0  0  0
    5.7701   -3.0294   -8.9988 H   0  0  0  0  0
    4.3243   -2.3724   -7.1033 H   0  0  0  0  0
    0.7868   -1.2351   -1.7664 H   0  0  0  0  0
    1.4336    0.3922   -1.8760 H   0  0  0  0  0
   -0.6878   -1.8755    0.4548 H   0  0  0  0  0
   -1.4084   -0.5681    2.4660 H   0  0  0  0  0
   -0.8853    1.8859    3.7154 H   0  0  0  0  0
    0.4514    3.9626    3.4226 H   0  0  0  0  0
    1.9544    4.2260    1.4801 H   0  0  0  0  0
    2.1655    2.4240   -0.2079 H   0  0  0  0  0
    6.3825    0.9846    3.2122 H   0  0  0  0  0
    6.2720    3.8769    4.5310 H   0  0  0  0  0
    8.0277    3.5695    4.6739 H   0  0  0  0  0
    6.8684    2.2537    4.9406 H   0  0  0  0  0
    3.6961    3.4447   -5.1759 H   0  0  0  0  0
    3.5870    2.8372   -3.5009 H   0  0  0  0  0
    3.6454    0.7483   -4.2963 H   0  0  0  0  0
    6.0541    5.4971   -3.2121 H   0  0  0  0  0
    9.2802    4.2822   -4.9494 H   0  0  0  0  0
  1  2  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 72  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  6  7  1  0  0  0
  6 68  1  0  0  0
  6 74  1  0  0  0
  7  8  1  0  0  0
  7 67  1  0  0  0
  7 75  1  0  0  0
  8  9  1  0  0  0
  8 65  1  0  0  0
  8 76  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 77  1  0  0  0
 11 12  1  0  0  0
 11 78  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 79  1  0  0  0
 14 80  1  0  0  0
 15 61  1  0  0  0
 15 16  1  0  0  0
 15 81  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 82  1  0  0  0
 19 35  1  0  0  0
 19 20  1  0  0  0
 19 83  1  0  0  0
 20 21  1  0  0  0
 20 84  1  0  0  0
 20 85  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 86  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 87  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 44  1  0  0  0
 28 89  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 90  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 91  1  0  0  0
 33 34  1  0  0  0
 33 92  1  0  0  0
 33 93  1  0  0  0
 34 35  1  0  0  0
 34 94  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 95  1  0  0  0
 37 96  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 97  1  0  0  0
 40 41  2  0  0  0
 40 98  1  0  0  0
 41 42  1  0  0  0
 41 99  1  0  0  0
 42 43  2  0  0  0
 42100  1  0  0  0
 43101  1  0  0  0
 44 45  1  0  0  0
 44102  1  0  0  0
 44103  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46104  1  0  0  0
 47 48  2  0  0  0
 47105  1  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 49 50  2  0  0  0
 49107  1  0  0  0
 50108  1  0  0  0
 51 52  1  0  0  0
 51109  1  0  0  0
 51110  1  0  0  0
 52 60  1  0  0  0
 52 53  2  0  0  0
 53 54  1  0  0  0
 53111  1  0  0  0
 54 55  1  0  0  0
 54112  1  0  0  0
 55 60  1  0  0  0
 55 56  2  0  0  0
 56 57  1  0  0  0
 56113  1  0  0  0
 57 58  2  0  0  0
 57114  1  0  0  0
 58 59  1  0  0  0
 58115  1  0  0  0
 59 60  2  0  0  0
 59116  1  0  0  0
 61 62  1  0  0  0
 61117  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64118  1  0  0  0
 64119  1  0  0  0
 64120  1  0  0  0
 65 66  1  0  0  0
 65121  1  0  0  0
 65122  1  0  0  0
 66123  1  0  0  0
 67124  1  0  0  0
 68125  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375214

>  <PubChem CID>
44421492

>  <Formula>
C47H57N9O12

>  <Molecular Weight>
940.024000

>  <IUPAC Name>
(2S)-2-acetamido-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]butanediamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)NC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)NC(=O)C)CO)O)O

>  <Isomeric SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)N[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)NC(=O)C)CO)O)O

>  <InChI Std. ID>
InChI=1S/C47H57N9O12/c1-25(58)50-36(21-39(61)56-47-40(51-26(2)59)42(63)41(62)37(24-57)68-47)46(67)55-35-20-38(60)53-34(19-29-22-48-32-16-10-9-15-31(29)32)45(66)54-33(18-28-13-7-4-8-14-28)44(65)52-30(23-49-43(35)64)17-27-11-5-3-6-12-27/h3-16,22,30,33-37,40-42,47-48,57,62-63H,17-21,23-24H2,1-2H3,(H,49,64)(H,50,58)(H,51,59)(H,52,65)(H,53,60)(H,54,66)(H,55,67)(H,56,61)/t30-,33+,34+,35-,36+,37-,40-,41-,42-,47-/m1/s1

>  <InChI Key>
DODHZYCKVWXQJI-GKZILGEPSA-N

