
 CHEMBL437448

144149  0  0  0  0  0  0  0  0999 V2000
    9.7236   -3.3222    2.2625 C   0  0  0  0  0
    8.6934   -2.7015    1.3113 C   0  0  0  0  0
    7.6957   -1.8733    2.1314 C   0  0  0  0  0
    9.3768   -1.8455    0.2151 C   0  0  0  0  0
    8.3197   -1.2361   -0.7214 C   0  0  0  0  0
    7.4549   -1.9157   -1.2719 O   0  0  0  0  0
    8.4172    0.1261   -0.9090 N   0  0  0  0  0
    7.4130    0.8662   -1.6754 C   0  0  0  0  0
    7.4840    0.5662   -3.1815 C   0  0  0  0  0
    5.8383    0.0678   -3.8266 S   0  0  0  0  0
    6.3514   -1.1119   -5.4316 S   0  0  0  0  0
    6.8117   -2.6932   -4.6107 C   0  0  0  0  0
    7.7365   -3.5441   -5.4953 C   0  0  0  0  0
    9.1487   -2.8901   -5.5776 C   0  0  0  0  0
    9.6251   -2.2586   -4.6360 O   0  0  0  0  0
    9.8956   -3.2227   -6.6864 N   0  0  0  0  0
   11.3015   -2.8696   -6.9305 C   0  0  0  0  0
   12.3288   -3.9328   -6.4872 C   0  0  0  0  0
   13.3215   -4.1552   -7.1888 O   0  0  0  0  0
   12.3804   -4.4072   -5.2054 N   0  0  0  0  0
   11.3217   -5.1786   -4.5200 C   0  0  0  0  0
   11.2081   -4.7317   -3.0405 C   0  0  0  0  0
   10.3838   -5.1994   -2.2575 O   0  0  0  0  0
   12.1729   -3.8399   -2.6374 N   0  0  0  0  0
   12.4882   -3.5495   -1.2433 C   0  0  0  0  0
   11.6376   -2.3996   -0.6498 C   0  0  0  0  0
   12.1318   -1.3932   -0.1444 O   0  0  0  0  0
   10.2875   -2.6615   -0.5859 N   0  0  0  0  0
   13.9888   -3.2466   -1.0860 C   0  0  0  0  0
   14.9276   -4.3774   -1.5281 C   0  0  0  0  0
   14.7851   -5.6548   -0.6924 C   0  0  0  0  0
   15.8216   -6.7185   -1.0618 C   0  0  0  0  0
   15.6387   -7.1902   -2.4312 N   0  0  0  0  0
   11.6465   -6.6936   -4.5152 C   0  0  0  0  0
   11.6640   -7.3124   -5.8813 C   0  0  0  0  0
   10.5754   -7.8508   -6.5380 C   0  0  0  0  0
   10.9740   -8.2514   -7.7834 N   0  0  0  0  0
   12.3132   -7.9997   -7.9576 C   0  0  0  0  0
   13.1290   -8.2044   -9.0773 C   0  0  0  0  0
   14.4741   -7.8422   -8.9739 C   0  0  0  0  0
   14.9855   -7.3226   -7.7884 C   0  0  0  0  0
   14.1588   -7.1380   -6.6740 C   0  0  0  0  0
   12.7870   -7.4559   -6.7627 C   0  0  0  0  0
   11.7161   -1.4579   -6.4347 C   0  0  0  0  0
   13.1208   -1.0123   -6.7803 C   0  0  0  0  0
   13.3825   -0.1263   -7.8185 C   0  0  0  0  0
   14.6214    0.3015   -8.1613 N   0  0  0  0  0
   15.6568   -0.1897   -7.4459 C   0  0  0  0  0
   15.5104   -1.0723   -6.3930 C   0  0  0  0  0
   14.2242   -1.4690   -6.0477 C   0  0  0  0  0
    7.1143   -3.8509   -6.7921 N   0  0  0  0  0
    7.4371   -4.9756   -7.5017 C   0  0  0  0  0
    8.2981   -5.7503   -7.0763 O   0  0  0  0  0
    6.7753   -5.2242   -8.8790 C   0  0  0  0  0
    5.8484   -4.1007   -9.3673 C   0  0  0  0  0
    5.1402   -4.4148  -10.6659 C   0  0  0  0  0
    3.9450   -5.1466  -10.6667 C   0  0  0  0  0
    3.2970   -5.4374  -11.8692 C   0  0  0  0  0
    3.8455   -5.0026  -13.0745 C   0  0  0  0  0
    5.0375   -4.2828  -13.0897 C   0  0  0  0  0
    5.6827   -3.9898  -11.8874 C   0  0  0  0  0
    2.9650   -5.3931  -14.7008 Br  0  0  0  0  0
    7.8753   -5.4648   -9.8433 N   0  0  0  0  0
    7.6047    2.3769   -1.4354 C   0  0  0  0  0
    8.6224    2.8485   -0.9280 O   0  0  0  0  0
    6.5396    3.1608   -1.8339 N   0  0  0  0  0
    6.5087    4.6090   -1.5692 C   0  0  0  0  0
    5.3936    5.2715   -2.3946 C   0  0  0  0  0
    5.2921    6.7716   -2.2353 C   0  0  0  0  0
    4.4499    7.3206   -1.2554 C   0  0  0  0  0
    4.3334    8.7011   -1.1034 C   0  0  0  0  0
    5.0626    9.5492   -1.9402 C   0  0  0  0  0
    5.9029    9.0222   -2.9176 C   0  0  0  0  0
    6.0216    7.6357   -3.0624 C   0  0  0  0  0
    4.8992   11.4230   -1.7470 Br  0  0  0  0  0
    6.2498    4.7629   -0.0584 C   0  0  0  0  0
    5.1495    4.6120    0.4675 O   0  0  0  0  0
    7.3774    4.9196    0.7021 N   0  0  0  0  0
   10.3952   -4.0056    1.7336 H   0  0  0  0  0
    9.2259   -3.9003    3.0488 H   0  0  0  0  0
   10.3322   -2.5501    2.7453 H   0  0  0  0  0
    8.1395   -3.5228    0.8370 H   0  0  0  0  0
    6.8806   -1.4928    1.5079 H   0  0  0  0  0
    8.1876   -1.0180    2.6071 H   0  0  0  0  0
    7.2404   -2.4833    2.9191 H   0  0  0  0  0
    9.9347   -1.0344    0.6975 H   0  0  0  0  0
    9.2017    0.6471   -0.5239 H   0  0  0  0  0
    6.4449    0.5861   -1.2396 H   0  0  0  0  0
    8.2024   -0.2350   -3.3770 H   0  0  0  0  0
    7.8070    1.4412   -3.7556 H   0  0  0  0  0
    5.8858   -3.2408   -4.4020 H   0  0  0  0  0
    7.3057   -2.4880   -3.6600 H   0  0  0  0  0
    7.8966   -4.5007   -4.9790 H   0  0  0  0  0
    9.5585   -4.0160   -7.2263 H   0  0  0  0  0
   11.3651   -2.8657   -8.0283 H   0  0  0  0  0
   13.2782   -4.8668   -5.0992 H   0  0  0  0  0
   10.3643   -5.0231   -5.0098 H   0  0  0  0  0
   12.6149   -3.2941   -3.3700 H   0  0  0  0  0
   12.2385   -4.4360   -0.6469 H   0  0  0  0  0
    9.9194   -3.4711   -1.0863 H   0  0  0  0  0
   14.2059   -3.0004   -0.0385 H   0  0  0  0  0
   14.2391   -2.3505   -1.6697 H   0  0  0  0  0
   15.9588   -4.0123   -1.4403 H   0  0  0  0  0
   14.7665   -4.5973   -2.5896 H   0  0  0  0  0
   14.9061   -5.4065    0.3693 H   0  0  0  0  0
   13.7800   -6.0767   -0.8074 H   0  0  0  0  0
   15.7345   -7.5682   -0.3754 H   0  0  0  0  0
   16.8323   -6.3109   -0.9498 H   0  0  0  0  0
   16.3693   -7.8692   -2.6477 H   0  0  0  0  0
   14.7604   -7.7046   -2.4951 H   0  0  0  0  0
   10.9055   -7.2258   -3.9037 H   0  0  0  0  0
   12.6146   -6.8660   -4.0264 H   0  0  0  0  0
    9.5409   -7.9524   -6.2365 H   0  0  0  0  0
   10.3727   -8.6587   -8.4849 H   0  0  0  0  0
   12.7338   -8.6097  -10.0026 H   0  0  0  0  0
   15.1291   -7.9604   -9.8338 H   0  0  0  0  0
   16.0320   -7.0339   -7.7311 H   0  0  0  0  0
   14.5759   -6.7136   -5.7663 H   0  0  0  0  0
   11.6363   -1.3871   -5.3452 H   0  0  0  0  0
   11.0042   -0.7230   -6.8341 H   0  0  0  0  0
   12.5831    0.2927   -8.4237 H   0  0  0  0  0
   16.6404    0.1505   -7.7537 H   0  0  0  0  0
   16.3740   -1.4520   -5.8583 H   0  0  0  0  0
   14.0964   -2.1586   -5.2191 H   0  0  0  0  0
    6.5480   -3.1176   -7.2007 H   0  0  0  0  0
    6.2003   -6.1528   -8.7698 H   0  0  0  0  0
    5.0820   -3.8932   -8.6087 H   0  0  0  0  0
    6.4098   -3.1631   -9.4787 H   0  0  0  0  0
    3.5051   -5.4895   -9.7328 H   0  0  0  0  0
    2.3668   -5.9987  -11.8554 H   0  0  0  0  0
    5.4718   -3.9448  -14.0271 H   0  0  0  0  0
    6.6172   -3.4312  -11.9083 H   0  0  0  0  0
    8.5082   -6.1557   -9.4315 H   0  0  0  0  0
    7.4861   -5.9032  -10.6793 H   0  0  0  0  0
    5.6401    2.7027   -1.9397 H   0  0  0  0  0
    7.4872    5.0356   -1.8229 H   0  0  0  0  0
    4.4199    4.8238   -2.1511 H   0  0  0  0  0
    5.5487    5.0440   -3.4579 H   0  0  0  0  0
    3.8710    6.6732   -0.5984 H   0  0  0  0  0
    3.6797    9.1066   -0.3399 H   0  0  0  0  0
    6.4659    9.6809   -3.5740 H   0  0  0  0  0
    6.6765    7.2411   -3.8356 H   0  0  0  0  0
    8.2523    4.5426    0.3403 H   0  0  0  0  0
    7.2477    4.8652    1.7031 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 82  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 86  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 87  1  0  0  0
  8 64  1  0  0  0
  8  9  1  0  0  0
  8 88  1  0  0  0
  9 10  1  0  0  0
  9 89  1  0  0  0
  9 90  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 91  1  0  0  0
 12 92  1  0  0  0
 13 51  1  0  0  0
 13 14  1  0  0  0
 13 93  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 94  1  0  0  0
 17 44  1  0  0  0
 17 18  1  0  0  0
 17 95  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 96  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21 97  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 98  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 99  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28100  1  0  0  0
 29 30  1  0  0  0
 29101  1  0  0  0
 29102  1  0  0  0
 30 31  1  0  0  0
 30103  1  0  0  0
 30104  1  0  0  0
 31 32  1  0  0  0
 31105  1  0  0  0
 31106  1  0  0  0
 32 33  1  0  0  0
 32107  1  0  0  0
 32108  1  0  0  0
 33109  1  0  0  0
 33110  1  0  0  0
 34 35  1  0  0  0
 34111  1  0  0  0
 34112  1  0  0  0
 35 43  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36113  1  0  0  0
 37 38  1  0  0  0
 37114  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39115  1  0  0  0
 40 41  2  0  0  0
 40116  1  0  0  0
 41 42  1  0  0  0
 41117  1  0  0  0
 42 43  2  0  0  0
 42118  1  0  0  0
 44 45  1  0  0  0
 44119  1  0  0  0
 44120  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46121  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48122  1  0  0  0
 49 50  2  0  0  0
 49123  1  0  0  0
 50124  1  0  0  0
 51 52  1  0  0  0
 51125  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 63  1  0  0  0
 54 55  1  0  0  0
 54126  1  0  0  0
 55 56  1  0  0  0
 55127  1  0  0  0
 55128  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57129  1  0  0  0
 58 59  2  0  0  0
 58130  1  0  0  0
 59 60  1  0  0  0
 59 62  1  0  0  0
 60 61  2  0  0  0
 60131  1  0  0  0
 61132  1  0  0  0
 63133  1  0  0  0
 63134  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66135  1  0  0  0
 67 76  1  0  0  0
 67 68  1  0  0  0
 67136  1  0  0  0
 68 69  1  0  0  0
 68137  1  0  0  0
 68138  1  0  0  0
 69 70  2  0  0  0
 69 74  1  0  0  0
 70 71  1  0  0  0
 70139  1  0  0  0
 71 72  2  0  0  0
 71140  1  0  0  0
 72 73  1  0  0  0
 72 75  1  0  0  0
 73 74  2  0  0  0
 73141  1  0  0  0
 74142  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78143  1  0  0  0
 78144  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL437448

>  <PubChem CID>
44298250

>  <Formula>
C54H66Br2N12O8S2

>  <Molecular Weight>
1235.126000

>  <IUPAC Name>
(4S,7R,10S,13R,16S,19R)-N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-bromophenyl)propanoyl]amino]-10-(4-aminobutyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Br)N)C(=O)NC(CC6=CC=C(C=C6)Br)C(=O)N

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)Br)N)C(=O)N[C@@H](CC6=CC=C(C=C6)Br)C(=O)N

>  <InChI Std. ID>
InChI=1S/C54H66Br2N12O8S2/c1-30(2)46-54(76)67-45(52(74)63-41(47(59)69)23-32-14-18-36(56)19-15-32)29-78-77-28-44(66-48(70)38(58)22-31-12-16-35(55)17-13-31)53(75)64-42(24-33-8-7-21-60-26-33)50(72)65-43(25-34-27-61-39-10-4-3-9-37(34)39)51(73)62-40(49(71)68-46)11-5-6-20-57/h3-4,7-10,12-19,21,26-27,30,38,40-46,61H,5-6,11,20,22-25,28-29,57-58H2,1-2H3,(H2,59,69)(H,62,73)(H,63,74)(H,64,75)(H,65,72)(H,66,70)(H,67,76)(H,68,71)/t38-,40-,41-,42-,43+,44-,45+,46+/m0/s1

>  <InChI Key>
BVMHYIWJEQRHNC-HGYOODBQSA-N

