
 CHEMBL507382

131135  0  0  0  0  0  0  0  0999 V2000
    6.6461    5.4678    6.8615 C   0  0  0  0  0
    6.7437    5.2450    5.3576 C   0  0  0  0  0
    5.4552    4.6935    4.6941 C   0  0  0  0  0
    4.2437    5.5736    5.0485 C   0  0  0  0  0
    5.6685    4.5978    3.1559 C   0  0  0  0  0
    6.6875    3.5201    2.7268 C   0  0  0  0  0
    7.7741    3.9103    2.2646 O   0  0  0  0  0
    6.5287    2.1762    2.7614 N   0  0  0  0  0
    5.6646    1.1764    3.4810 C   0  0  0  0  0
    4.1342    1.4287    3.4051 C   0  0  0  0  0
    3.6792    1.4583    1.9235 C   0  0  0  0  0
    3.9603    0.1155    1.2344 C   0  0  0  0  0
    3.1828   -0.9957    1.9494 C   0  0  0  0  0
    3.6180   -1.0603    3.4209 C   0  0  0  0  0
    3.3236    0.2930    4.0842 C   0  0  0  0  0
    5.1245   -1.3491    3.4910 C   0  0  0  0  0
    5.9204   -0.2221    2.7983 C   0  0  0  0  0
    5.4655   -0.1796    1.3198 C   0  0  0  0  0
    6.2397    1.1064    4.9281 C   0  0  0  0  0
    5.6766    0.7326    5.9428 O   0  0  0  0  0
    7.5617    1.3971    4.9923 O   0  0  0  0  0
    4.4359    4.4808    2.3942 N   0  0  0  0  0
    4.1148    4.9148    1.1427 C   0  0  0  0  0
    2.9097    4.8868    0.8673 O   0  0  0  0  0
    5.1291    5.5689    0.1816 C   0  0  0  0  0
    5.3784    7.0279    0.6080 C   0  0  0  0  0
    5.0077    7.9845   -0.5018 C   0  0  0  0  0
    3.6668    8.3451   -0.6980 C   0  0  0  0  0
    3.3056    9.1492   -1.7785 C   0  0  0  0  0
    4.2801    9.5879   -2.6654 C   0  0  0  0  0
    5.6160    9.2460   -2.4841 C   0  0  0  0  0
    5.9783    8.4435   -1.4011 C   0  0  0  0  0
    3.8811   10.3482   -3.7250 O   0  0  0  0  0
    6.3853    4.8380   -0.0002 N   0  0  0  0  0
    6.5360    3.8998   -1.0030 C   0  0  0  0  0
    5.6155    3.5640   -1.7447 O   0  0  0  0  0
    7.9835    3.3639   -1.1699 C   0  0  0  0  0
    7.9507    1.8685   -1.4891 C   0  0  0  0  0
    7.8060    1.8003   -3.0148 C   0  0  0  0  0
    8.2285    3.1760   -3.5161 C   0  0  0  0  0
    8.7019    3.8747   -2.3369 N   0  0  0  0  0
    9.0032    5.2203   -2.4465 C   0  0  0  0  0
    8.1530    6.1051   -2.3963 O   0  0  0  0  0
   10.5193    5.5459   -2.4225 C   0  0  0  0  0
   10.8241    6.1442   -1.0410 C   0  0  0  0  0
   12.2329    6.7275   -0.9398 C   0  0  0  0  0
   12.4064    7.5116    0.3604 C   0  0  0  0  0
   13.7891    7.9482    0.5057 N   0  0  0  0  0
   14.1986    9.0043   -0.0837 C   0  0  0  0  0
   13.5467    9.8710   -0.8887 N   0  0  0  0  0
   15.4874    9.3827    0.0501 N   0  0  0  0  0
   11.3146    4.3432   -2.6674 N   0  0  0  0  0
   11.8503    3.8897   -3.8358 C   0  0  0  0  0
   11.9241    2.6635   -3.9774 O   0  0  0  0  0
   12.3350    4.8345   -4.9565 C   0  0  0  0  0
   11.1865    5.3535   -5.8324 C   0  0  0  0  0
   11.6858    5.9652   -7.1465 C   0  0  0  0  0
   10.5342    6.4916   -8.0000 C   0  0  0  0  0
   11.0732    7.1606   -9.1788 N   0  0  0  0  0
   11.2704    6.5125  -10.2600 C   0  0  0  0  0
   11.0675    5.2104  -10.5559 N   0  0  0  0  0
   11.7879    7.1472  -11.3340 N   0  0  0  0  0
   13.1972    5.9023   -4.4198 N   0  0  0  0  0
    7.6325    5.7175    7.2677 H   0  0  0  0  0
    6.2820    4.5730    7.3739 H   0  0  0  0  0
    5.9829    6.3049    7.1009 H   0  0  0  0  0
    7.5688    4.5477    5.1710 H   0  0  0  0  0
    7.0242    6.1970    4.8889 H   0  0  0  0  0
    5.2654    3.6979    5.1068 H   0  0  0  0  0
    4.3688    6.5920    4.6657 H   0  0  0  0  0
    4.0904    5.6308    6.1305 H   0  0  0  0  0
    3.3135    5.1662    4.6411 H   0  0  0  0  0
    6.1051    5.5534    2.8387 H   0  0  0  0  0
    7.4307    1.7744    2.5267 H   0  0  0  0  0
    3.8709    2.3596    3.9085 H   0  0  0  0  0
    4.2041    2.2324    1.3622 H   0  0  0  0  0
    2.6096    1.6955    1.8680 H   0  0  0  0  0
    3.6499    0.1679    0.1846 H   0  0  0  0  0
    2.1049   -0.8031    1.8828 H   0  0  0  0  0
    3.3647   -1.9586    1.4569 H   0  0  0  0  0
    3.0627   -1.8553    3.9310 H   0  0  0  0  0
    3.5308    0.2372    5.1558 H   0  0  0  0  0
    2.2510    0.5137    4.0057 H   0  0  0  0  0
    5.4410   -1.4675    4.5324 H   0  0  0  0  0
    5.3388   -2.3057    2.9967 H   0  0  0  0  0
    6.9885   -0.4717    2.8337 H   0  0  0  0  0
    5.6869   -1.1360    0.8300 H   0  0  0  0  0
    6.0231    0.5850    0.7712 H   0  0  0  0  0
    7.7996    1.2313    5.9294 H   0  0  0  0  0
    3.6156    4.1114    2.8572 H   0  0  0  0  0
    4.6255    5.5478   -0.7945 H   0  0  0  0  0
    6.4283    7.1887    0.8869 H   0  0  0  0  0
    4.7927    7.2978    1.4967 H   0  0  0  0  0
    2.8908    7.9745   -0.0309 H   0  0  0  0  0
    2.2640    9.4104   -1.9405 H   0  0  0  0  0
    6.3827    9.5725   -3.1789 H   0  0  0  0  0
    7.0188    8.1485   -1.2856 H   0  0  0  0  0
    4.6456   10.4778   -4.3091 H   0  0  0  0  0
    7.1459    4.9628    0.6625 H   0  0  0  0  0
    8.5692    3.5744   -0.2703 H   0  0  0  0  0
    7.1512    1.3252   -0.9827 H   0  0  0  0  0
    8.9052    1.4093   -1.2027 H   0  0  0  0  0
    8.4335    1.0066   -3.4334 H   0  0  0  0  0
    6.7722    1.5875   -3.3079 H   0  0  0  0  0
    9.0203    3.1295   -4.2685 H   0  0  0  0  0
    7.3827    3.7229   -3.9490 H   0  0  0  0  0
   10.6957    6.2849   -3.2034 H   0  0  0  0  0
   10.6851    5.3846   -0.2606 H   0  0  0  0  0
   10.0991    6.9410   -0.8271 H   0  0  0  0  0
   12.4212    7.3899   -1.7920 H   0  0  0  0  0
   12.9759    5.9228   -0.9912 H   0  0  0  0  0
   12.1674    6.8651    1.2131 H   0  0  0  0  0
   11.7031    8.3516    0.4151 H   0  0  0  0  0
   12.5386    9.8111   -0.8449 H   0  0  0  0  0
   13.8618   10.8253   -0.7574 H   0  0  0  0  0
   16.0035    8.6491    0.5282 H   0  0  0  0  0
   15.9190    9.5874   -0.8427 H   0  0  0  0  0
   11.0440    3.5540   -2.0921 H   0  0  0  0  0
   12.9861    4.2091   -5.5826 H   0  0  0  0  0
   10.5903    6.0998   -5.2981 H   0  0  0  0  0
   10.5030    4.5253   -6.0594 H   0  0  0  0  0
   12.2496    5.2126   -7.7112 H   0  0  0  0  0
   12.3796    6.7890   -6.9412 H   0  0  0  0  0
    9.9645    7.2335   -7.4275 H   0  0  0  0  0
    9.8239    5.6957   -8.2474 H   0  0  0  0  0
   10.4798    4.7095   -9.9036 H   0  0  0  0  0
   10.7430    5.0810  -11.5072 H   0  0  0  0  0
   12.0947    8.0776  -11.0664 H   0  0  0  0  0
   12.5476    6.6287  -11.7565 H   0  0  0  0  0
   12.6390    6.6251   -3.9762 H   0  0  0  0  0
   13.6875    6.3578   -5.1880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 64  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  2  3  1  0  0  0
  2 67  1  0  0  0
  2 68  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 69  1  0  0  0
  4 70  1  0  0  0
  4 71  1  0  0  0
  4 72  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 74  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 75  1  0  0  0
 11 12  1  0  0  0
 11 76  1  0  0  0
 11 77  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 81  1  0  0  0
 15 82  1  0  0  0
 15 83  1  0  0  0
 16 17  1  0  0  0
 16 84  1  0  0  0
 16 85  1  0  0  0
 17 18  1  0  0  0
 17 86  1  0  0  0
 18 87  1  0  0  0
 18 88  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 89  1  0  0  0
 22 23  1  0  0  0
 22 90  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 34  1  0  0  0
 25 26  1  0  0  0
 25 91  1  0  0  0
 26 27  1  0  0  0
 26 92  1  0  0  0
 26 93  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 94  1  0  0  0
 29 30  2  0  0  0
 29 95  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 96  1  0  0  0
 32 97  1  0  0  0
 33 98  1  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37100  1  0  0  0
 38 39  1  0  0  0
 38101  1  0  0  0
 38102  1  0  0  0
 39 40  1  0  0  0
 39103  1  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40105  1  0  0  0
 40106  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 52  1  0  0  0
 44 45  1  0  0  0
 44107  1  0  0  0
 45 46  1  0  0  0
 45108  1  0  0  0
 45109  1  0  0  0
 46 47  1  0  0  0
 46110  1  0  0  0
 46111  1  0  0  0
 47 48  1  0  0  0
 47112  1  0  0  0
 47113  1  0  0  0
 48 49  2  0  0  0
 49 51  1  0  0  0
 49 50  1  0  0  0
 50114  1  0  0  0
 50115  1  0  0  0
 51116  1  0  0  0
 51117  1  0  0  0
 52 53  1  0  0  0
 52118  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
 55119  1  0  0  0
 56 57  1  0  0  0
 56120  1  0  0  0
 56121  1  0  0  0
 57 58  1  0  0  0
 57122  1  0  0  0
 57123  1  0  0  0
 58 59  1  0  0  0
 58124  1  0  0  0
 58125  1  0  0  0
 59 60  2  0  0  0
 60 62  1  0  0  0
 60 61  1  0  0  0
 61126  1  0  0  0
 61127  1  0  0  0
 62128  1  0  0  0
 62129  1  0  0  0
 63130  1  0  0  0
 63131  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL507382

>  <PubChem CID>
44578945

>  <Formula>
C43H68N12O8

>  <Molecular Weight>
881.093000

>  <IUPAC Name>
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]adamantane-2-carboxylic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC1(C2CC3CC(C2)CC1C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NC1(C2CC3CC(C2)CC1C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C43H68N12O8/c1-3-23(2)34(38(60)54-43(40(62)63)27-18-25-17-26(20-27)21-28(43)19-25)53-36(58)32(22-24-10-12-29(56)13-11-24)52-37(59)33-9-6-16-55(33)39(61)31(8-5-15-50-42(47)48)51-35(57)30(44)7-4-14-49-41(45)46/h10-13,23,25-28,30-34,56H,3-9,14-22,44H2,1-2H3,(H,51,57)(H,52,59)(H,53,58)(H,54,60)(H,62,63)(H4,45,46,49)(H4,47,48,50)/t23-,25?,26?,27?,28?,30-,31-,32-,33-,34-,43?/m0/s1

>  <InChI Key>
CMCIRTPGPAKLJS-YTNDVNQYSA-N

