
 CHEMBL3315150

144148  0  0  0  0  0  0  0  0999 V2000
   14.5386   -3.0979    0.7977 C   0  0  0  0  0
   13.2663   -2.8751    1.6259 C   0  0  0  0  0
   13.6666   -2.8544    3.1086 C   0  0  0  0  0
   12.5081   -1.5867    1.2147 C   0  0  0  0  0
   12.0300   -1.6344   -0.2536 C   0  0  0  0  0
   12.7816   -1.6793   -1.2152 O   0  0  0  0  0
   10.6864   -1.5892   -0.4085 O   0  0  0  0  0
   11.3421   -1.3800    2.1056 N   0  0  0  0  0
   10.8324   -0.2295    2.6462 C   0  0  0  0  0
    9.6597   -0.2778    3.0165 O   0  0  0  0  0
   11.6511    1.0807    2.6939 C   0  0  0  0  0
   11.5283    1.8295    1.3503 C   0  0  0  0  0
   10.2146    3.0926    1.5403 S   0  0  0  0  0
   10.0999    4.1072   -0.2242 S   0  0  0  0  0
   11.4837    5.3817   -0.3414 C   0  0  0  0  0
   12.1208    5.8610    1.0318 C   0  0  0  0  0
   13.6533    6.0760    0.8783 C   0  0  0  0  0
   14.1321    7.1519    0.5316 O   0  0  0  0  0
   14.4259    4.9514    1.0738 N   0  0  0  0  0
   15.8708    4.9092    0.7963 C   0  0  0  0  0
   16.7091    5.5072    1.9467 C   0  0  0  0  0
   17.8435    5.9595    1.8007 O   0  0  0  0  0
   16.2477    5.2032    3.2149 N   0  0  0  0  0
   17.1419    5.3257    4.3902 C   0  0  0  0  0
   17.9747    4.0152    4.5122 C   0  0  0  0  0
   18.2647    3.4828    5.5782 O   0  0  0  0  0
   18.3441    3.4487    3.2978 N   0  0  0  0  0
   18.8720    2.0741    3.2231 C   0  0  0  0  0
   17.7116    1.0911    3.5608 C   0  0  0  0  0
   17.8777   -0.1031    3.7900 O   0  0  0  0  0
   16.4520    1.6516    3.4756 N   0  0  0  0  0
   15.2637    1.0148    4.0101 C   0  0  0  0  0
   14.0489    1.6283    3.2791 C   0  0  0  0  0
   14.0191    2.7934    2.8766 O   0  0  0  0  0
   13.0102    0.7339    3.1312 N   0  0  0  0  0
   15.0837    1.2139    5.5312 C   0  0  0  0  0
   15.8341    0.1995    6.3665 C   0  0  0  0  0
   17.1193    0.4838    6.8469 C   0  0  0  0  0
   17.8546   -0.4813    7.5399 C   0  0  0  0  0
   17.3018   -1.7399    7.7810 C   0  0  0  0  0
   16.0044   -2.0199    7.3416 C   0  0  0  0  0
   15.2754   -1.0568    6.6362 C   0  0  0  0  0
   18.0620   -2.7404    8.4694 C   0  0  0  0  0
   18.6758   -3.5560    9.0224 N   0  0  0  0  0
   19.4117    1.7814    1.8126 C   0  0  0  0  0
   20.1246    0.4249    1.7199 C   0  0  0  0  0
   20.7360    0.1806    0.3378 C   0  0  0  0  0
   21.3683   -1.2126    0.2668 C   0  0  0  0  0
   21.9594   -1.4616   -1.0419 N   0  0  0  0  0
   16.2979    5.5550    5.6519 C   0  0  0  0  0
   17.0120    6.3038    6.7284 C   0  0  0  0  0
   17.7069    5.7592    7.7897 C   0  0  0  0  0
   18.1863    6.7818    8.5592 N   0  0  0  0  0
   17.8135    7.9939    8.0294 C   0  0  0  0  0
   18.0624    9.2933    8.4819 C   0  0  0  0  0
   17.5489   10.3528    7.7286 C   0  0  0  0  0
   16.8193   10.1183    6.5659 C   0  0  0  0  0
   16.5795    8.8123    6.1264 C   0  0  0  0  0
   17.0808    7.7261    6.8711 C   0  0  0  0  0
   16.2844    5.4634   -0.5826 C   0  0  0  0  0
   17.5537    4.8321   -1.1231 C   0  0  0  0  0
   17.5271    3.5642   -1.7192 C   0  0  0  0  0
   18.7049    2.9788   -2.1900 C   0  0  0  0  0
   19.9192    3.6511   -2.0667 C   0  0  0  0  0
   19.9556    4.9138   -1.4824 C   0  0  0  0  0
   18.7797    5.5037   -1.0192 C   0  0  0  0  0
   11.6070    7.1676    1.5100 N   0  0  0  0  0
   11.4595    7.6976    2.7558 C   0  0  0  0  0
   11.3749    8.9273    2.8378 O   0  0  0  0  0
   11.3337    6.8428    4.0241 C   0  0  0  0  0
   10.0933    5.9686    3.9466 C   0  0  0  0  0
    9.6711    5.4398    5.2851 C   0  0  0  0  0
    9.9554    4.3218    5.6923 O   0  0  0  0  0
    8.9149    6.2987    6.0032 O   0  0  0  0  0
   12.5933    6.1424    4.3240 N   0  0  0  0  0
   12.4879    4.7256   -1.3143 C   0  0  0  0  0
   10.8358    6.5618   -1.1055 C   0  0  0  0  0
   14.3030   -3.3534   -0.2387 H   0  0  0  0  0
   15.1265   -3.9302    1.1998 H   0  0  0  0  0
   15.1743   -2.2059    0.7993 H   0  0  0  0  0
   12.6071   -3.7395    1.4713 H   0  0  0  0  0
   14.3649   -2.0396    3.3156 H   0  0  0  0  0
   14.1593   -3.7907    3.3904 H   0  0  0  0  0
   12.7986   -2.7376    3.7667 H   0  0  0  0  0
   13.1666   -0.7184    1.2714 H   0  0  0  0  0
   10.2009   -1.4912    0.4338 H   0  0  0  0  0
   10.7300   -2.1800    2.2540 H   0  0  0  0  0
   11.2597    1.6744    3.5307 H   0  0  0  0  0
   11.2465    1.1582    0.5347 H   0  0  0  0  0
   12.4538    2.3365    1.0730 H   0  0  0  0  0
   11.9853    5.1226    1.8163 H   0  0  0  0  0
   14.0245    4.1306    1.5274 H   0  0  0  0  0
   16.0982    3.8338    0.8174 H   0  0  0  0  0
   15.3901    4.6679    3.3001 H   0  0  0  0  0
   17.8437    6.1509    4.2219 H   0  0  0  0  0
   18.5975    4.1133    2.5667 H   0  0  0  0  0
   19.6503    1.9648    3.9862 H   0  0  0  0  0
   16.4195    2.6392    3.2621 H   0  0  0  0  0
   15.3208   -0.0503    3.7622 H   0  0  0  0  0
   13.0632   -0.0994    3.7088 H   0  0  0  0  0
   15.3908    2.2265    5.8217 H   0  0  0  0  0
   14.0223    1.1461    5.8039 H   0  0  0  0  0
   17.5785    1.4506    6.6605 H   0  0  0  0  0
   18.8633   -0.2441    7.8691 H   0  0  0  0  0
   15.5578   -2.9938    7.5358 H   0  0  0  0  0
   14.2709   -1.3025    6.2981 H   0  0  0  0  0
   20.1150    2.5733    1.5249 H   0  0  0  0  0
   18.5912    1.8103    1.0847 H   0  0  0  0  0
   19.4172   -0.3845    1.9244 H   0  0  0  0  0
   20.9101    0.3700    2.4824 H   0  0  0  0  0
   19.9585    0.2732   -0.4294 H   0  0  0  0  0
   21.4930    0.9474    0.1302 H   0  0  0  0  0
   22.1436   -1.3174    1.0326 H   0  0  0  0  0
   20.6121   -1.9807    0.4637 H   0  0  0  0  0
   21.2487   -1.3646   -1.7664 H   0  0  0  0  0
   22.6669   -0.7555   -1.2402 H   0  0  0  0  0
   15.9262    4.6024    6.0494 H   0  0  0  0  0
   15.3992    6.1290    5.3907 H   0  0  0  0  0
   17.9002    4.7291    8.0589 H   0  0  0  0  0
   18.7322    6.6688    9.4042 H   0  0  0  0  0
   18.6308    9.4802    9.3879 H   0  0  0  0  0
   17.7226   11.3755    8.0562 H   0  0  0  0  0
   16.4296   10.9569    5.9934 H   0  0  0  0  0
   16.0085    8.6449    5.2173 H   0  0  0  0  0
   16.4074    6.5527   -0.5437 H   0  0  0  0  0
   15.4950    5.2768   -1.3193 H   0  0  0  0  0
   16.5883    3.0260   -1.8329 H   0  0  0  0  0
   18.6749    1.9986   -2.6601 H   0  0  0  0  0
   20.8351    3.1968   -2.4340 H   0  0  0  0  0
   20.9004    5.4451   -1.3875 H   0  0  0  0  0
   18.8301    6.4906   -0.5621 H   0  0  0  0  0
   11.7970    7.9358    0.8697 H   0  0  0  0  0
   11.1874    7.5530    4.8489 H   0  0  0  0  0
   10.2581    5.1142    3.2954 H   0  0  0  0  0
    9.2476    6.5103    3.5044 H   0  0  0  0  0
    8.7333    7.1529    5.5679 H   0  0  0  0  0
   12.8666    5.5148    3.5789 H   0  0  0  0  0
   13.3341    6.8396    4.4250 H   0  0  0  0  0
   13.2554    5.4414   -1.6240 H   0  0  0  0  0
   12.9786    3.8504   -0.8781 H   0  0  0  0  0
   12.0051    4.3993   -2.2454 H   0  0  0  0  0
   10.4444    6.2558   -2.0849 H   0  0  0  0  0
   11.5691    7.3527   -1.2976 H   0  0  0  0  0
   10.0012    7.0036   -0.5479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  3 82  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 85  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 86  1  0  0  0
  8  9  1  0  0  0
  8 87  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 88  1  0  0  0
 12 13  1  0  0  0
 12 89  1  0  0  0
 12 90  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 77  1  0  0  0
 15 76  1  0  0  0
 15 16  1  0  0  0
 16 67  1  0  0  0
 16 17  1  0  0  0
 16 91  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 92  1  0  0  0
 20 60  1  0  0  0
 20 21  1  0  0  0
 20 93  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 94  1  0  0  0
 24 50  1  0  0  0
 24 25  1  0  0  0
 24 95  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 96  1  0  0  0
 28 45  1  0  0  0
 28 29  1  0  0  0
 28 97  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 99  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35100  1  0  0  0
 36 37  1  0  0  0
 36101  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38103  1  0  0  0
 39 40  2  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41105  1  0  0  0
 42106  1  0  0  0
 43 44  3  0  0  0
 45 46  1  0  0  0
 45107  1  0  0  0
 45108  1  0  0  0
 46 47  1  0  0  0
 46109  1  0  0  0
 46110  1  0  0  0
 47 48  1  0  0  0
 47111  1  0  0  0
 47112  1  0  0  0
 48 49  1  0  0  0
 48113  1  0  0  0
 48114  1  0  0  0
 49115  1  0  0  0
 49116  1  0  0  0
 50 51  1  0  0  0
 50117  1  0  0  0
 50118  1  0  0  0
 51 59  1  0  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 52119  1  0  0  0
 53 54  1  0  0  0
 53120  1  0  0  0
 54 59  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55121  1  0  0  0
 56 57  2  0  0  0
 56122  1  0  0  0
 57 58  1  0  0  0
 57123  1  0  0  0
 58 59  2  0  0  0
 58124  1  0  0  0
 60 61  1  0  0  0
 60125  1  0  0  0
 60126  1  0  0  0
 61 62  2  0  0  0
 61 66  1  0  0  0
 62 63  1  0  0  0
 62127  1  0  0  0
 63 64  2  0  0  0
 63128  1  0  0  0
 64 65  1  0  0  0
 64129  1  0  0  0
 65 66  2  0  0  0
 65130  1  0  0  0
 66131  1  0  0  0
 67 68  1  0  0  0
 67132  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70 75  1  0  0  0
 70 71  1  0  0  0
 70133  1  0  0  0
 71 72  1  0  0  0
 71134  1  0  0  0
 71135  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74136  1  0  0  0
 75137  1  0  0  0
 75138  1  0  0  0
 76139  1  0  0  0
 76140  1  0  0  0
 76141  1  0  0  0
 77142  1  0  0  0
 77143  1  0  0  0
 77144  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315150

>  <PubChem CID>
118708015

>  <Formula>
C53H67N11O11S2

>  <Molecular Weight>
1098.305000

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

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
16

>  <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=CC=C(C=C2)C#N)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)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=CC=C(C=C2)C#N)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C53H67N11O11S2/c1-29(2)43(52(74)75)63-50(72)41-28-76-77-53(3,4)44(64-45(67)35(56)25-42(65)66)51(73)61-39(22-30-12-6-5-7-13-30)47(69)60-40(24-33-27-57-36-15-9-8-14-34(33)36)49(71)58-37(16-10-11-21-54)46(68)59-38(48(70)62-41)23-31-17-19-32(26-55)20-18-31/h5-9,12-15,17-20,27,29,35,37-41,43-44,57H,10-11,16,21-25,28,54,56H2,1-4H3,(H,58,71)(H,59,68)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t35-,37-,38-,39-,40-,41-,43-,44+/m0/s1

>  <InChI Key>
JESPIILQOGPHIH-XBIUDRFSSA-N

