
 CHEMBL3315140

149154  0  0  0  0  0  0  0  0999 V2000
    8.1642   -1.6001    3.9042 C   0  0  0  0  0
    9.0133   -2.4034    2.9194 C   0  0  0  0  0
    8.3432   -3.7513    2.6388 C   0  0  0  0  0
    9.3380   -1.6028    1.6356 C   0  0  0  0  0
    8.0812   -1.1550    0.8662 C   0  0  0  0  0
    7.1288   -1.8427    0.5371 O   0  0  0  0  0
    8.1148    0.1485    0.4956 O   0  0  0  0  0
   10.1647   -0.4216    1.9455 N   0  0  0  0  0
   11.5269   -0.4598    2.1085 C   0  0  0  0  0
   12.1774   -1.5004    2.0048 O   0  0  0  0  0
   12.1922    0.8923    2.4766 C   0  0  0  0  0
   12.5351    1.7626    1.2557 C   0  0  0  0  0
   11.0758    2.1967    0.2383 S   0  0  0  0  0
   11.7893    3.5733   -1.1189 S   0  0  0  0  0
   11.1374    5.2437   -0.5476 C   0  0  0  0  0
   11.8335    5.7280    0.7641 C   0  0  0  0  0
   13.3040    6.2102    0.5742 C   0  0  0  0  0
   13.6887    7.3013    1.0035 O   0  0  0  0  0
   14.1633    5.3358   -0.0555 N   0  0  0  0  0
   15.6139    5.5347    0.0081 C   0  0  0  0  0
   16.0155    4.8411    1.3183 C   0  0  0  0  0
   15.7982    3.6472    1.5275 O   0  0  0  0  0
   16.5871    5.6700    2.2557 N   0  0  0  0  0
   16.9662    5.1939    3.5812 C   0  0  0  0  0
   18.2567    4.3356    3.4908 C   0  0  0  0  0
   19.3751    4.7157    3.8234 O   0  0  0  0  0
   18.0220    3.0608    3.0206 N   0  0  0  0  0
   18.6844    1.8941    3.6055 C   0  0  0  0  0
   17.5334    0.9113    3.9434 C   0  0  0  0  0
   17.5715   -0.3010    3.7471 O   0  0  0  0  0
   16.4809    1.5050    4.6068 N   0  0  0  0  0
   15.2262    0.8100    4.8673 C   0  0  0  0  0
   14.1428    1.4410    3.9655 C   0  0  0  0  0
   13.9495    2.6559    3.9203 O   0  0  0  0  0
   13.3910    0.5384    3.2518 N   0  0  0  0  0
   14.8410    0.9700    6.3422 C   0  0  0  0  0
   13.5609    0.2503    6.6807 C   0  0  0  0  0
   12.3343    0.9219    6.5727 C   0  0  0  0  0
   11.1237    0.2593    6.8084 C   0  0  0  0  0
    9.8968    0.9264    6.6814 C   0  0  0  0  0
    8.6982    0.2620    6.9398 C   0  0  0  0  0
    8.7158   -1.0786    7.3186 C   0  0  0  0  0
    9.9287   -1.7603    7.4271 C   0  0  0  0  0
   11.1431   -1.1039    7.1782 C   0  0  0  0  0
   12.3742   -1.7697    7.2874 C   0  0  0  0  0
   13.5729   -1.1002    7.0376 C   0  0  0  0  0
   19.7688    1.3147    2.6920 C   0  0  0  0  0
   20.5565    0.1793    3.3651 C   0  0  0  0  0
   21.6925   -0.3518    2.4884 C   0  0  0  0  0
   22.3671   -1.5541    3.1551 C   0  0  0  0  0
   23.4483   -2.0843    2.3327 N   0  0  0  0  0
   17.1306    6.3554    4.5702 C   0  0  0  0  0
   17.3205    5.8955    5.9844 C   0  0  0  0  0
   18.5361    5.6974    6.6095 C   0  0  0  0  0
   18.3074    5.2615    7.8823 N   0  0  0  0  0
   16.9555    5.1908    8.1200 C   0  0  0  0  0
   16.2687    4.8242    9.2825 C   0  0  0  0  0
   14.8729    4.8496    9.2429 C   0  0  0  0  0
   14.1946    5.2130    8.0826 C   0  0  0  0  0
   14.8979    5.5706    6.9250 C   0  0  0  0  0
   16.3077    5.5716    6.9431 C   0  0  0  0  0
   16.3463    4.8865   -1.1810 C   0  0  0  0  0
   17.8579    5.0420   -1.2509 C   0  0  0  0  0
   18.5552    4.3547   -2.2578 C   0  0  0  0  0
   19.9500    4.4139   -2.3388 C   0  0  0  0  0
   20.6746    5.1489   -1.4067 C   0  0  0  0  0
   20.0018    5.8535   -0.4173 C   0  0  0  0  0
   18.6074    5.8212   -0.3601 C   0  0  0  0  0
   11.1297    6.8635    1.3995 N   0  0  0  0  0
   10.2119    6.6972    2.4090 C   0  0  0  0  0
    9.8608    5.5938    2.8229 O   0  0  0  0  0
    9.6477    8.0121    3.0011 C   0  0  0  0  0
    8.4043    8.4805    2.2523 C   0  0  0  0  0
    8.7298    8.9622    0.8584 C   0  0  0  0  0
    8.5246    8.3256   -0.1559 O   0  0  0  0  0
    9.2907   10.1927    0.8355 O   0  0  0  0  0
    9.2827    7.7834    4.4218 N   0  0  0  0  0
   11.3870    6.2344   -1.7044 C   0  0  0  0  0
    9.6116    5.0927   -0.3845 C   0  0  0  0  0
    8.7009   -0.7041    4.2276 H   0  0  0  0  0
    7.9379   -2.2001    4.7911 H   0  0  0  0  0
    7.2116   -1.2850    3.4681 H   0  0  0  0  0
    9.9638   -2.6288    3.4236 H   0  0  0  0  0
    7.3335   -3.6365    2.2343 H   0  0  0  0  0
    8.2502   -4.3303    3.5648 H   0  0  0  0  0
    8.9333   -4.3460    1.9346 H   0  0  0  0  0
    9.9192   -2.2287    0.9469 H   0  0  0  0  0
    7.3141    0.2570   -0.0570 H   0  0  0  0  0
    9.7034    0.4794    1.8382 H   0  0  0  0  0
   11.5267    1.4372    3.1592 H   0  0  0  0  0
   13.2509    1.2404    0.6121 H   0  0  0  0  0
   12.9995    2.6956    1.5864 H   0  0  0  0  0
   11.8630    4.9207    1.5034 H   0  0  0  0  0
   13.8511    4.3728   -0.1530 H   0  0  0  0  0
   15.8261    6.6080    0.0487 H   0  0  0  0  0
   16.6457    6.6652    2.0685 H   0  0  0  0  0
   16.1559    4.5447    3.9348 H   0  0  0  0  0
   17.1407    2.9059    2.5227 H   0  0  0  0  0
   19.1363    2.1968    4.5582 H   0  0  0  0  0
   16.4570    2.5181    4.6550 H   0  0  0  0  0
   15.3369   -0.2511    4.6161 H   0  0  0  0  0
   13.5805   -0.4592    3.3452 H   0  0  0  0  0
   15.6500    0.5886    6.9805 H   0  0  0  0  0
   14.7430    2.0322    6.6046 H   0  0  0  0  0
   12.3246    1.9729    6.2838 H   0  0  0  0  0
    9.8657    1.9709    6.3774 H   0  0  0  0  0
    7.7532    0.7849    6.8314 H   0  0  0  0  0
    7.7817   -1.6011    7.5078 H   0  0  0  0  0
    9.9195   -2.8117    7.7069 H   0  0  0  0  0
   12.4081   -2.8206    7.5670 H   0  0  0  0  0
   14.5126   -1.6425    7.1208 H   0  0  0  0  0
   19.3232    0.9536    1.7574 H   0  0  0  0  0
   20.4685    2.1150    2.4190 H   0  0  0  0  0
   19.8908   -0.6575    3.5959 H   0  0  0  0  0
   20.9664    0.5299    4.3205 H   0  0  0  0  0
   21.2947   -0.6470    1.5091 H   0  0  0  0  0
   22.4264    0.4446    2.3165 H   0  0  0  0  0
   21.6356   -2.3509    3.3303 H   0  0  0  0  0
   22.7725   -1.2669    4.1317 H   0  0  0  0  0
   23.0716   -2.3879    1.4344 H   0  0  0  0  0
   24.1128   -1.3410    2.1213 H   0  0  0  0  0
   16.2394    6.9965    4.5264 H   0  0  0  0  0
   17.9718    6.9946    4.2718 H   0  0  0  0  0
   19.5491    5.8146    6.2410 H   0  0  0  0  0
   19.0238    5.0313    8.5563 H   0  0  0  0  0
   16.7955    4.5400   10.1871 H   0  0  0  0  0
   14.3092    4.5823   10.1348 H   0  0  0  0  0
   13.1078    5.2252    8.0755 H   0  0  0  0  0
   14.3545    5.8534    6.0280 H   0  0  0  0  0
   15.9270    5.2951   -2.1104 H   0  0  0  0  0
   16.1256    3.8093   -1.1879 H   0  0  0  0  0
   18.0144    3.7559   -2.9901 H   0  0  0  0  0
   20.4735    3.8746   -3.1251 H   0  0  0  0  0
   21.7607    5.1775   -1.4504 H   0  0  0  0  0
   20.5604    6.4294    0.3194 H   0  0  0  0  0
   18.1438    6.4225    0.4114 H   0  0  0  0  0
   11.5558    7.7760    1.2544 H   0  0  0  0  0
   10.4343    8.7738    2.9794 H   0  0  0  0  0
    7.9048    9.3028    2.7819 H   0  0  0  0  0
    7.6636    7.6777    2.1652 H   0  0  0  0  0
    9.3162   10.6510    1.6956 H   0  0  0  0  0
   10.0655    7.3104    4.8806 H   0  0  0  0  0
    8.5442    7.0716    4.4423 H   0  0  0  0  0
   11.0842    7.2497   -1.4211 H   0  0  0  0  0
   12.4402    6.2820   -2.0009 H   0  0  0  0  0
   10.8095    5.9665   -2.5971 H   0  0  0  0  0
    9.1467    4.6550   -1.2756 H   0  0  0  0  0
    9.1345    6.0611   -0.2406 H   0  0  0  0  0
    9.3392    4.4798    0.4784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  1 82  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 83  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  3 86  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 87  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 88  1  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 90  1  0  0  0
 12 13  1  0  0  0
 12 91  1  0  0  0
 12 92  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 79  1  0  0  0
 15 78  1  0  0  0
 15 16  1  0  0  0
 16 69  1  0  0  0
 16 17  1  0  0  0
 16 93  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 94  1  0  0  0
 20 62  1  0  0  0
 20 21  1  0  0  0
 20 95  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 96  1  0  0  0
 24 52  1  0  0  0
 24 25  1  0  0  0
 24 97  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 98  1  0  0  0
 28 47  1  0  0  0
 28 29  1  0  0  0
 28 99  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31100  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32101  1  0  0  0
 33 34  2  0  0  0
 33 35  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 46  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38105  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40106  1  0  0  0
 41 42  2  0  0  0
 41107  1  0  0  0
 42 43  1  0  0  0
 42108  1  0  0  0
 43 44  2  0  0  0
 43109  1  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 45110  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  1  0  0  0
 48114  1  0  0  0
 48115  1  0  0  0
 49 50  1  0  0  0
 49116  1  0  0  0
 49117  1  0  0  0
 50 51  1  0  0  0
 50118  1  0  0  0
 50119  1  0  0  0
 51120  1  0  0  0
 51121  1  0  0  0
 52 53  1  0  0  0
 52122  1  0  0  0
 52123  1  0  0  0
 53 61  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54124  1  0  0  0
 55 56  1  0  0  0
 55125  1  0  0  0
 56 61  1  0  0  0
 56 57  2  0  0  0
 57 58  1  0  0  0
 57126  1  0  0  0
 58 59  2  0  0  0
 58127  1  0  0  0
 59 60  1  0  0  0
 59128  1  0  0  0
 60 61  2  0  0  0
 60129  1  0  0  0
 62 63  1  0  0  0
 62130  1  0  0  0
 62131  1  0  0  0
 63 64  2  0  0  0
 63 68  1  0  0  0
 64 65  1  0  0  0
 64132  1  0  0  0
 65 66  2  0  0  0
 65133  1  0  0  0
 66 67  1  0  0  0
 66134  1  0  0  0
 67 68  2  0  0  0
 67135  1  0  0  0
 68136  1  0  0  0
 69 70  1  0  0  0
 69137  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 77  1  0  0  0
 72 73  1  0  0  0
 72138  1  0  0  0
 73 74  1  0  0  0
 73139  1  0  0  0
 73140  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76141  1  0  0  0
 77142  1  0  0  0
 77143  1  0  0  0
 78144  1  0  0  0
 78145  1  0  0  0
 78146  1  0  0  0
 79147  1  0  0  0
 79148  1  0  0  0
 79149  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315140

>  <PubChem CID>
118708005

>  <Formula>
C56H70N10O11S2

>  <Molecular Weight>
1123.355000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-7-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)C(CC(=O)O)N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C56H70N10O11S2/c1-31(2)46(55(76)77)65-53(74)44-30-78-79-56(3,4)47(66-48(69)38(58)28-45(67)68)54(75)63-41(25-32-14-6-5-7-15-32)50(71)62-43(27-36-29-59-39-19-11-10-18-37(36)39)52(73)60-40(20-12-13-23-57)49(70)61-42(51(72)64-44)26-33-21-22-34-16-8-9-17-35(34)24-33/h5-11,14-19,21-22,24,29,31,38,40-44,46-47,59H,12-13,20,23,25-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,67,68)(H,76,77)/t38-,40-,41-,42-,43-,44-,46-,47+/m0/s1

>  <InChI Key>
DQNZFFAOHDGWLA-ZOZPRDFXSA-N

