
 CHEMBL2369845

137140  0  0  0  0  0  0  0  0999 V2000
    7.5649    2.1869   -2.7908 C   0  0  0  0  0
    8.6957    2.9953   -2.1777 C   0  0  0  0  0
    8.3571    3.4745   -0.7610 C   0  0  0  0  0
    9.5498    4.1718   -0.0920 C   0  0  0  0  0
    9.2450    4.5662    1.3721 C   0  0  0  0  0
    9.1534    5.7277    1.7636 O   0  0  0  0  0
    9.0954    3.4954    2.2203 N   0  0  0  0  0
    9.2370    3.5783    3.6751 C   0  0  0  0  0
    7.9148    3.7361    4.4552 C   0  0  0  0  0
    7.7290    3.1908    5.5439 O   0  0  0  0  0
    7.0269    4.6401    3.9251 N   0  0  0  0  0
    5.8675    5.1348    4.6813 C   0  0  0  0  0
    6.0296    6.6343    5.0001 C   0  0  0  0  0
    7.3691    6.9245    6.2274 S   0  0  0  0  0
    8.2057    8.6956    5.5994 S   0  0  0  0  0
    9.5661    8.1148    4.5276 C   0  0  0  0  0
   10.1808    9.2954    3.7889 C   0  0  0  0  0
   11.3271    8.8319    2.9123 C   0  0  0  0  0
   12.0924    7.9288    3.2313 O   0  0  0  0  0
   11.4803    9.5812    1.7646 N   0  0  0  0  0
   12.3882    9.1458    0.6984 C   0  0  0  0  0
   11.5146    8.4608   -0.3843 C   0  0  0  0  0
   10.3124    8.6974   -0.5063 O   0  0  0  0  0
   12.1933    7.6069   -1.2193 N   0  0  0  0  0
   11.4950    6.7438   -2.1756 C   0  0  0  0  0
   11.2307    5.4421   -1.3982 C   0  0  0  0  0
   12.1079    4.6019   -1.2023 O   0  0  0  0  0
    9.9680    5.3447   -0.8547 N   0  0  0  0  0
   12.3856    6.4951   -3.4093 C   0  0  0  0  0
   11.6992    5.7715   -4.5485 C   0  0  0  0  0
   11.3422    6.4583   -5.7167 C   0  0  0  0  0
   10.7351    5.7847   -6.7807 C   0  0  0  0  0
   10.4661    4.4211   -6.6848 C   0  0  0  0  0
   10.8165    3.7272   -5.5308 C   0  0  0  0  0
   11.4402    4.3956   -4.4755 C   0  0  0  0  0
   13.1544   10.3524    0.1321 C   0  0  0  0  0
   14.1478   10.0199   -0.9578 C   0  0  0  0  0
   15.2381    9.1740   -0.7082 C   0  0  0  0  0
   16.1088    8.8243   -1.7418 C   0  0  0  0  0
   15.9051    9.3329   -3.0184 C   0  0  0  0  0
   14.8516   10.2007   -3.2792 C   0  0  0  0  0
   13.9743   10.5431   -2.2483 C   0  0  0  0  0
   16.7695    8.9505   -4.0007 O   0  0  0  0  0
    4.5389    4.8850    3.9227 C   0  0  0  0  0
    3.7913    5.8181    3.6188 O   0  0  0  0  0
    4.1643    3.5746    3.6901 N   0  0  0  0  0
    4.8590    2.3724    4.1257 C   0  0  0  0  0
    3.9601    1.2152    3.7146 C   0  0  0  0  0
    2.5780    1.8488    3.6368 C   0  0  0  0  0
    2.8688    3.2503    3.0905 C   0  0  0  0  0
    2.9182    3.2895    1.5391 C   0  0  0  0  0
    3.9016    3.6471    0.8925 O   0  0  0  0  0
    1.7358    2.9060    0.9293 N   0  0  0  0  0
    1.6612    2.7160   -0.5217 C   0  0  0  0  0
    0.1797    2.6850   -0.9345 C   0  0  0  0  0
   -0.0761    2.6222   -2.4444 C   0  0  0  0  0
   -1.5648    2.6915   -2.7968 C   0  0  0  0  0
   -2.2932    1.5907   -2.1757 N   0  0  0  0  0
   -2.3673    0.4529   -2.7571 C   0  0  0  0  0
   -1.8528    0.0525   -3.9405 N   0  0  0  0  0
   -3.0675   -0.5383   -2.1630 N   0  0  0  0  0
    2.3859    1.3920   -0.8799 C   0  0  0  0  0
    2.5596    0.4821   -0.0687 O   0  0  0  0  0
    2.7916    1.3048   -2.1951 N   0  0  0  0  0
    3.3300    0.0807   -2.7452 C   0  0  0  0  0
    2.2310   -0.8826   -3.2181 C   0  0  0  0  0
    1.0685   -0.8878   -2.8224 O   0  0  0  0  0
    2.6300   -1.7938   -4.1570 N   0  0  0  0  0
   10.0189    2.3763    4.2120 C   0  0  0  0  0
    9.3024    1.0920    3.8626 C   0  0  0  0  0
    9.1061    0.7409    2.7026 O   0  0  0  0  0
    8.8668    0.3476    4.9150 N   0  0  0  0  0
    7.8271    1.8875   -3.8110 H   0  0  0  0  0
    6.6419    2.7725   -2.8344 H   0  0  0  0  0
    7.3727    1.2790   -2.2105 H   0  0  0  0  0
    8.8972    3.8569   -2.8237 H   0  0  0  0  0
    9.6047    2.3819   -2.1592 H   0  0  0  0  0
    8.0451    2.6118   -0.1603 H   0  0  0  0  0
    7.4979    4.1555   -0.7984 H   0  0  0  0  0
   10.3855    3.4619   -0.0474 H   0  0  0  0  0
    9.0331    2.5559    1.8272 H   0  0  0  0  0
    9.8167    4.4837    3.8992 H   0  0  0  0  0
    7.2614    5.0900    3.0443 H   0  0  0  0  0
    5.7786    4.5904    5.6301 H   0  0  0  0  0
    6.2352    7.1912    4.0798 H   0  0  0  0  0
    5.1108    7.0370    5.4409 H   0  0  0  0  0
   10.3151    7.6157    5.1523 H   0  0  0  0  0
    9.1776    7.3891    3.8077 H   0  0  0  0  0
   10.5886   10.0332    4.4911 H   0  0  0  0  0
    9.4229    9.7946    3.1741 H   0  0  0  0  0
   10.6559   10.0764    1.4392 H   0  0  0  0  0
   13.0837    8.3994    1.0979 H   0  0  0  0  0
   13.1152    7.2981   -0.9339 H   0  0  0  0  0
   10.5455    7.2043   -2.4735 H   0  0  0  0  0
    9.4494    6.2082   -0.7049 H   0  0  0  0  0
   12.7482    7.4642   -3.7768 H   0  0  0  0  0
   13.2901    5.9373   -3.1350 H   0  0  0  0  0
   11.5483    7.5216   -5.8180 H   0  0  0  0  0
   10.4772    6.3240   -7.6890 H   0  0  0  0  0
    9.9938    3.8979   -7.5119 H   0  0  0  0  0
   10.6163    2.6616   -5.4517 H   0  0  0  0  0
   11.7316    3.8199   -3.5991 H   0  0  0  0  0
   13.6998   10.8529    0.9438 H   0  0  0  0  0
   12.4365   11.0957   -0.2401 H   0  0  0  0  0
   15.4155    8.7718    0.2874 H   0  0  0  0  0
   16.9442    8.1553   -1.5524 H   0  0  0  0  0
   14.6944   10.6159   -4.2697 H   0  0  0  0  0
   13.1460   11.2157   -2.4635 H   0  0  0  0  0
   16.4874    9.3535   -4.8383 H   0  0  0  0  0
    4.9898    2.4125    5.2114 H   0  0  0  0  0
    5.8300    2.2940    3.6350 H   0  0  0  0  0
    4.2554    0.8414    2.7272 H   0  0  0  0  0
    4.0066    0.3803    4.4197 H   0  0  0  0  0
    1.8927    1.2456    3.0372 H   0  0  0  0  0
    2.1591    1.9280    4.6482 H   0  0  0  0  0
    2.1070    3.9686    3.4145 H   0  0  0  0  0
    1.0875    2.3541    1.4742 H   0  0  0  0  0
    2.1850    3.5497   -1.0042 H   0  0  0  0  0
   -0.3128    3.5825   -0.5363 H   0  0  0  0  0
   -0.3051    1.8276   -0.4500 H   0  0  0  0  0
    0.4459    3.4490   -2.9404 H   0  0  0  0  0
    0.3283    1.6928   -2.8522 H   0  0  0  0  0
   -1.6975    2.7079   -3.8850 H   0  0  0  0  0
   -1.9857    3.6338   -2.4284 H   0  0  0  0  0
   -1.5469   -0.9103   -3.9586 H   0  0  0  0  0
   -1.1352    0.6569   -4.3129 H   0  0  0  0  0
   -3.3260   -0.2647   -1.2214 H   0  0  0  0  0
   -2.6195   -1.4423   -2.1723 H   0  0  0  0  0
    2.5535    2.0524   -2.8299 H   0  0  0  0  0
    3.9538   -0.4254   -2.0022 H   0  0  0  0  0
    3.9484    0.3648   -3.6042 H   0  0  0  0  0
    3.5476   -1.8021   -4.5747 H   0  0  0  0  0
    1.9429   -2.4649   -4.4798 H   0  0  0  0  0
   10.1667    2.4495    5.2956 H   0  0  0  0  0
   11.0145    2.3295    3.7540 H   0  0  0  0  0
    8.3009   -0.4617    4.6887 H   0  0  0  0  0
    8.6850    0.7958    5.8048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  2 77  1  0  0  0
  3  4  1  0  0  0
  3 78  1  0  0  0
  3 79  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 80  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 81  1  0  0  0
  8 69  1  0  0  0
  8  9  1  0  0  0
  8 82  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 83  1  0  0  0
 12 44  1  0  0  0
 12 13  1  0  0  0
 12 84  1  0  0  0
 13 14  1  0  0  0
 13 85  1  0  0  0
 13 86  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 87  1  0  0  0
 16 88  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 17 90  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 91  1  0  0  0
 21 36  1  0  0  0
 21 22  1  0  0  0
 21 92  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 93  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 94  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 95  1  0  0  0
 29 30  1  0  0  0
 29 96  1  0  0  0
 29 97  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 33  2  0  0  0
 32 99  1  0  0  0
 33 34  1  0  0  0
 33100  1  0  0  0
 34 35  2  0  0  0
 34101  1  0  0  0
 35102  1  0  0  0
 36 37  1  0  0  0
 36103  1  0  0  0
 36104  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38105  1  0  0  0
 39 40  2  0  0  0
 39106  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41107  1  0  0  0
 42108  1  0  0  0
 43109  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 47111  1  0  0  0
 48 49  1  0  0  0
 48112  1  0  0  0
 48113  1  0  0  0
 49 50  1  0  0  0
 49114  1  0  0  0
 49115  1  0  0  0
 50 51  1  0  0  0
 50116  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53117  1  0  0  0
 54 62  1  0  0  0
 54 55  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  1  0  0  0
 56121  1  0  0  0
 56122  1  0  0  0
 57 58  1  0  0  0
 57123  1  0  0  0
 57124  1  0  0  0
 58 59  2  0  0  0
 59 61  1  0  0  0
 59 60  1  0  0  0
 60125  1  0  0  0
 60126  1  0  0  0
 61127  1  0  0  0
 61128  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 65  1  0  0  0
 64129  1  0  0  0
 65 66  1  0  0  0
 65130  1  0  0  0
 65131  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68132  1  0  0  0
 68133  1  0  0  0
 69 70  1  0  0  0
 69134  1  0  0  0
 69135  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72136  1  0  0  0
 72137  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2369845

>  <PubChem CID>
73350017

>  <Formula>
C46H65N13O11S2

>  <Molecular Weight>
1040.226000

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

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCC1C(=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)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CCC[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)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H65N13O11S2/c1-2-8-29-40(65)57-33(23-36(47)61)43(68)58-34(45(70)59-19-7-12-35(59)44(69)55-30(11-6-18-51-46(49)50)39(64)52-24-37(48)62)25-72-71-20-17-38(63)53-31(22-27-13-15-28(60)16-14-27)41(66)56-32(42(67)54-29)21-26-9-4-3-5-10-26/h3-5,9-10,13-16,29-35,60H,2,6-8,11-12,17-25H2,1H3,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
BPXZNGQIOFMRNZ-POFDKVPJSA-N

