
 CHEMBL1817769

130132  0  0  0  0  0  0  0  0999 V2000
    0.7608    5.0674   -3.7980 C   0  0  0  0  0
    0.9903    4.8507   -2.3079 C   0  0  0  0  0
    0.5781    6.0532   -1.4323 C   0  0  0  0  0
   -0.9123    6.3793   -1.6131 C   0  0  0  0  0
    0.9129    5.8395    0.0717 C   0  0  0  0  0
    2.4447    5.6322    0.2500 C   0  0  0  0  0
    3.2427    6.5649    0.3265 O   0  0  0  0  0
    2.8564    4.3171    0.2125 N   0  0  0  0  0
    4.2806    3.9386    0.1797 C   0  0  0  0  0
    4.7956    3.8479    1.6292 C   0  0  0  0  0
    4.8984    2.7754    2.2245 O   0  0  0  0  0
    5.0052    5.0550    2.2496 N   0  0  0  0  0
    5.3117    5.1673    3.6765 C   0  0  0  0  0
    5.7435    6.6165    4.0276 C   0  0  0  0  0
    5.9501    7.4652    3.1610 O   0  0  0  0  0
    6.0390    6.8524    5.3558 N   0  0  0  0  0
    6.5958    8.1265    5.8134 C   0  0  0  0  0
    5.4797    9.0788    6.3173 C   0  0  0  0  0
    4.5105    8.4553    7.7638 S   0  0  0  0  0
    2.8632    7.5168    6.9593 S   0  0  0  0  0
    1.4811    8.7244    7.1701 C   0  0  0  0  0
    0.0761    8.2102    6.7553 C   0  0  0  0  0
   -0.2962    8.5697    5.2945 C   0  0  0  0  0
   -1.3408    9.1622    5.0240 O   0  0  0  0  0
    0.5840    8.1508    4.3378 N   0  0  0  0  0
    0.4449    8.4260    2.8976 C   0  0  0  0  0
    0.3735    7.0382    2.1842 C   0  0  0  0  0
    0.0845    5.9884    2.7667 O   0  0  0  0  0
    0.5616    7.0408    0.8269 N   0  0  0  0  0
    1.6263    9.3562    2.5337 C   0  0  0  0  0
    1.6981    9.9840    1.1361 C   0  0  0  0  0
    2.7798   11.0679    1.0324 C   0  0  0  0  0
    2.3491   11.8515   -0.1963 C   0  0  0  0  0
    0.8471   11.9804   -0.0004 C   0  0  0  0  0
    0.4141   10.6603    0.6421 C   0  0  0  0  0
   -0.1760    6.7715    6.9940 N   0  0  0  0  0
    7.7794    7.9862    6.8289 C   0  0  0  0  0
    7.9179    8.8052    7.7419 O   0  0  0  0  0
    8.7793    7.0396    6.6129 N   0  0  0  0  0
    8.8131    5.9843    5.6091 C   0  0  0  0  0
    9.9677    5.0773    6.0028 C   0  0  0  0  0
   10.0934    5.2955    7.5029 C   0  0  0  0  0
    9.7700    6.7814    7.6714 C   0  0  0  0  0
   11.0760    7.6180    7.6242 C   0  0  0  0  0
   11.7588    7.7388    8.6375 O   0  0  0  0  0
   11.5155    7.9981    6.3690 N   0  0  0  0  0
   12.6118    8.9648    6.1178 C   0  0  0  0  0
   13.7597    9.0779    7.1455 C   0  0  0  0  0
   14.6344    7.8302    7.2710 C   0  0  0  0  0
   15.6855    8.0481    8.2635 N   0  0  0  0  0
   13.2461    8.7847    4.7145 C   0  0  0  0  0
   14.0026    9.6173    4.2203 O   0  0  0  0  0
   13.0099    7.5743    4.1092 N   0  0  0  0  0
   13.6871    7.1955    2.8834 C   0  0  0  0  0
   13.0241    5.9744    2.2559 C   0  0  0  0  0
   11.9790    5.4810    2.6753 O   0  0  0  0  0
   13.6713    5.4410    1.1791 N   0  0  0  0  0
    4.1824    4.6188    4.5502 C   0  0  0  0  0
    2.8811    5.2626    4.1717 C   0  0  0  0  0
    2.7456    6.4728    4.0252 O   0  0  0  0  0
    1.8256    4.4141    4.0443 N   0  0  0  0  0
    4.4178    2.5775   -0.5059 C   0  0  0  0  0
    5.8675    2.2029   -0.6905 C   0  0  0  0  0
    6.7714    3.0152   -0.8266 O   0  0  0  0  0
    6.1059    0.8653   -0.7802 N   0  0  0  0  0
    1.2355    5.9946   -4.1353 H   0  0  0  0  0
   -0.3037    5.1095   -4.0421 H   0  0  0  0  0
    1.1967    4.2398   -4.3669 H   0  0  0  0  0
    2.0603    4.6528   -2.1885 H   0  0  0  0  0
    0.4586    3.9484   -1.9835 H   0  0  0  0  0
    1.1479    6.9268   -1.7829 H   0  0  0  0  0
   -1.5366    5.5154   -1.3641 H   0  0  0  0  0
   -1.1294    6.6768   -2.6434 H   0  0  0  0  0
   -1.2263    7.2170   -0.9812 H   0  0  0  0  0
    0.3732    4.9788    0.4845 H   0  0  0  0  0
    2.1775    3.5984    0.4295 H   0  0  0  0  0
    4.8471    4.7120   -0.3533 H   0  0  0  0  0
    4.7854    5.9215    1.7451 H   0  0  0  0  0
    6.2007    4.5460    3.8471 H   0  0  0  0  0
    5.6761    6.2445    6.0800 H   0  0  0  0  0
    7.0568    8.6200    4.9476 H   0  0  0  0  0
    4.7822    9.3141    5.5057 H   0  0  0  0  0
    5.9272   10.0282    6.6343 H   0  0  0  0  0
    1.4461    8.9617    8.2409 H   0  0  0  0  0
    1.7272    9.6407    6.6233 H   0  0  0  0  0
   -0.6481    8.7627    7.3704 H   0  0  0  0  0
    1.3676    7.5483    4.5893 H   0  0  0  0  0
   -0.5131    8.9297    2.7191 H   0  0  0  0  0
    0.7807    7.9067    0.3728 H   0  0  0  0  0
    2.5684    8.8239    2.7110 H   0  0  0  0  0
    1.6173   10.1824    3.2608 H   0  0  0  0  0
    2.0060    9.2262    0.4106 H   0  0  0  0  0
    3.7789   10.6367    0.9142 H   0  0  0  0  0
    2.7853   11.7154    1.9158 H   0  0  0  0  0
    2.8467   12.8213   -0.2698 H   0  0  0  0  0
    2.5640   11.2819   -1.1088 H   0  0  0  0  0
    0.6349   12.8064    0.6888 H   0  0  0  0  0
    0.3192   12.1827   -0.9363 H   0  0  0  0  0
   -0.3077   10.8541    1.4419 H   0  0  0  0  0
   -0.0841   10.0238   -0.0999 H   0  0  0  0  0
   -1.1231    6.5542    6.6756 H   0  0  0  0  0
    0.4469    6.2274    6.3956 H   0  0  0  0  0
    7.8882    5.4077    5.6487 H   0  0  0  0  0
    8.9386    6.4233    4.6121 H   0  0  0  0  0
    9.7723    4.0281    5.7490 H   0  0  0  0  0
   10.8917    5.3729    5.4937 H   0  0  0  0  0
    9.3354    4.6947    8.0214 H   0  0  0  0  0
   11.0762    5.0063    7.8864 H   0  0  0  0  0
    9.3157    6.9691    8.6531 H   0  0  0  0  0
   10.7770    8.0141    5.6741 H   0  0  0  0  0
   12.1036    9.9379    6.0846 H   0  0  0  0  0
   13.3628    9.3687    8.1241 H   0  0  0  0  0
   14.4054    9.9154    6.8429 H   0  0  0  0  0
   15.1119    7.5922    6.3149 H   0  0  0  0  0
   14.0399    6.9618    7.5676 H   0  0  0  0  0
   16.3009    8.8027    7.9636 H   0  0  0  0  0
   16.2596    7.2134    8.3521 H   0  0  0  0  0
   12.4776    6.8658    4.6048 H   0  0  0  0  0
   13.6658    8.0291    2.1758 H   0  0  0  0  0
   14.7262    6.9550    3.1324 H   0  0  0  0  0
   14.5654    5.7750    0.8457 H   0  0  0  0  0
   13.2627    4.6290    0.7339 H   0  0  0  0  0
    4.3481    4.7893    5.6168 H   0  0  0  0  0
    4.1036    3.5338    4.4280 H   0  0  0  0  0
    0.9686    4.8348    3.6725 H   0  0  0  0  0
    1.9529    3.4243    3.8854 H   0  0  0  0  0
    3.9006    1.7966    0.0649 H   0  0  0  0  0
    3.9570    2.6079   -1.5005 H   0  0  0  0  0
    7.0775    0.5830   -0.8328 H   0  0  0  0  0
    5.4513    0.1818   -0.4146 H   0  0  0  0  0
  1  2  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  2  3  1  0  0  0
  2 69  1  0  0  0
  2 70  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 71  1  0  0  0
  4 72  1  0  0  0
  4 73  1  0  0  0
  4 74  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 75  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 76  1  0  0  0
  9 62  1  0  0  0
  9 10  1  0  0  0
  9 77  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 78  1  0  0  0
 13 58  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 80  1  0  0  0
 17 37  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 19  1  0  0  0
 18 82  1  0  0  0
 18 83  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 21 85  1  0  0  0
 22 36  1  0  0  0
 22 23  1  0  0  0
 22 86  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 87  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 88  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 89  1  0  0  0
 30 31  1  0  0  0
 30 90  1  0  0  0
 30 91  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31 92  1  0  0  0
 32 33  1  0  0  0
 32 93  1  0  0  0
 32 94  1  0  0  0
 33 34  1  0  0  0
 33 95  1  0  0  0
 33 96  1  0  0  0
 34 35  1  0  0  0
 34 97  1  0  0  0
 34 98  1  0  0  0
 35 99  1  0  0  0
 35100  1  0  0  0
 36101  1  0  0  0
 36102  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40103  1  0  0  0
 40104  1  0  0  0
 41 42  1  0  0  0
 41105  1  0  0  0
 41106  1  0  0  0
 42 43  1  0  0  0
 42107  1  0  0  0
 42108  1  0  0  0
 43 44  1  0  0  0
 43109  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46110  1  0  0  0
 47 51  1  0  0  0
 47 48  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
 50116  1  0  0  0
 50117  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 54 55  1  0  0  0
 54119  1  0  0  0
 54120  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57121  1  0  0  0
 57122  1  0  0  0
 58 59  1  0  0  0
 58123  1  0  0  0
 58124  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61125  1  0  0  0
 61126  1  0  0  0
 62 63  1  0  0  0
 62127  1  0  0  0
 62128  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65129  1  0  0  0
 65130  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1817769

>  <PubChem CID>
53362915

>  <Formula>
C39H65N13O11S2

>  <Molecular Weight>
956.149000

>  <IUPAC Name>
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2CCCC2)N)C(=O)N3CCCC3C(=O)NC(CCN)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2CCCC2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCN)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C39H65N13O11S2/c1-3-19(2)31-38(62)49-25(15-29(43)54)34(58)48-24(14-28(42)53)35(59)50-26(18-65-64-17-21(41)32(56)47-23(36(60)51-31)13-20-7-4-5-8-20)39(63)52-12-6-9-27(52)37(61)46-22(10-11-40)33(57)45-16-30(44)55/h19-27,31H,3-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,56)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1

>  <InChI Key>
CKMDIWZLFAHZIL-DSMBUKBGSA-N

