
 CHEMBL414728

178182  0  0  0  0  0  0  0  0999 V2000
   13.1793    4.9032   12.4650 C   0  0  0  0  0
   11.9855    5.6222   11.8245 C   0  0  0  0  0
   12.1531    7.1292   12.0536 C   0  0  0  0  0
   11.8324    5.2753   10.3223 C   0  0  0  0  0
   11.5638    3.7676   10.1509 C   0  0  0  0  0
   12.3993    2.8788   10.2107 O   0  0  0  0  0
   10.2530    3.4659   10.0141 O   0  0  0  0  0
   10.6927    5.9999    9.7305 N   0  0  0  0  0
   10.5781    6.5661    8.4960 C   0  0  0  0  0
    9.4612    6.5654    7.9709 O   0  0  0  0  0
   11.7877    7.1455    7.7306 C   0  0  0  0  0
   12.7064    7.9748    8.6354 C   0  0  0  0  0
   13.4391    9.4094    7.7833 S   0  0  0  0  0
   12.4625    6.0590    7.0006 N   0  0  0  0  0
   12.3025    5.6867    5.6920 C   0  0  0  0  0
   12.4075    4.4807    5.4391 O   0  0  0  0  0
   12.0160    6.6987    4.5617 C   0  0  0  0  0
   10.5225    7.0523    4.4843 C   0  0  0  0  0
   10.2142    8.1723    3.5196 C   0  0  0  0  0
    9.9646    7.9095    2.1669 C   0  0  0  0  0
    9.6879    8.9576    1.2865 C   0  0  0  0  0
    9.6648   10.2663    1.7526 C   0  0  0  0  0
    9.9139   10.5491    3.0895 C   0  0  0  0  0
   10.1862    9.5017    3.9714 C   0  0  0  0  0
    9.3926   11.2580    0.8576 O   0  0  0  0  0
   12.9107    7.8452    4.7429 N   0  0  0  0  0
   14.2159    7.9108    4.3557 C   0  0  0  0  0
   15.0098    8.4513    5.1345 O   0  0  0  0  0
   14.7288    7.2975    3.0420 C   0  0  0  0  0
   15.1513    5.8312    3.2054 C   0  0  0  0  0
   16.0636    5.3951    2.0496 C   0  0  0  0  0
   16.6420    3.9964    2.2625 C   0  0  0  0  0
   17.5616    3.6087    1.1019 C   0  0  0  0  0
   18.1476    2.2909    1.3097 N   0  0  0  0  0
   13.8071    7.4765    1.9213 N   0  0  0  0  0
   13.6870    8.4940    1.0257 C   0  0  0  0  0
   12.8441    8.3596    0.1323 O   0  0  0  0  0
   14.5309    9.7802    1.0908 C   0  0  0  0  0
   14.0535   10.6639    2.2555 C   0  0  0  0  0
   14.3061   12.1222    2.0057 C   0  0  0  0  0
   15.2846   12.9065    2.5838 C   0  0  0  0  0
   15.1639   14.1792    2.0900 N   0  0  0  0  0
   14.1212   14.2463    1.1959 C   0  0  0  0  0
   13.6352   15.3312    0.4555 C   0  0  0  0  0
   12.5476   15.1014   -0.3923 C   0  0  0  0  0
   11.9737   13.8369   -0.4958 C   0  0  0  0  0
   12.4713   12.7649    0.2526 C   0  0  0  0  0
   13.5642   12.9701    1.1197 C   0  0  0  0  0
   15.9707    9.4951    1.1501 N   0  0  0  0  0
   16.8392    9.0239    0.2174 C   0  0  0  0  0
   17.9564    8.6894    0.6275 O   0  0  0  0  0
   16.4686    8.7706   -1.2599 C   0  0  0  0  0
   15.9053    7.3493   -1.4217 C   0  0  0  0  0
   15.7019    6.9818   -2.8732 C   0  0  0  0  0
   16.7834    6.5617   -3.6591 C   0  0  0  0  0
   16.6012    6.2755   -5.0126 C   0  0  0  0  0
   15.3400    6.4073   -5.5912 C   0  0  0  0  0
   14.2581    6.8207   -4.8166 C   0  0  0  0  0
   14.4362    7.1055   -3.4628 C   0  0  0  0  0
   15.5829    9.7966   -1.8010 N   0  0  0  0  0
   15.7884   11.0686   -2.2078 C   0  0  0  0  0
   14.7564   11.7253   -2.4128 O   0  0  0  0  0
   17.1540   11.7239   -2.5432 C   0  0  0  0  0
   18.4511   10.9931   -2.2215 C   0  0  0  0  0
   19.9201   12.0705   -2.3512 S   0  0  0  0  0
   17.0510   12.0380   -3.9822 N   0  0  0  0  0
   16.5105   13.1663   -4.5401 C   0  0  0  0  0
   15.8587   13.0319   -5.5788 O   0  0  0  0  0
   16.8049   14.5714   -3.9715 C   0  0  0  0  0
   16.0381   14.9159   -2.7016 C   0  0  0  0  0
   16.1323   16.3893   -2.4593 C   0  0  0  0  0
   16.8697   16.9227   -1.6452 O   0  0  0  0  0
   15.3905   17.1087   -3.3202 O   0  0  0  0  0
   18.2643   14.6802   -3.8405 N   0  0  0  0  0
   19.1060   14.8613   -4.9080 C   0  0  0  0  0
   20.0361   14.0586   -5.0357 O   0  0  0  0  0
   18.9561   16.0338   -5.9072 C   0  0  0  0  0
   18.4410   15.5491   -7.2652 C   0  0  0  0  0
   16.9812   15.9714   -7.3046 C   0  0  0  0  0
   16.9307   17.2145   -6.4346 C   0  0  0  0  0
   18.0698   17.1339   -5.5273 N   0  0  0  0  0
   18.2845   18.1883   -4.6637 C   0  0  0  0  0
   17.3083   18.7301   -4.1228 O   0  0  0  0  0
   19.7029   18.7713   -4.3975 C   0  0  0  0  0
   20.3927   18.3267   -3.0920 C   0  0  0  0  0
   20.9792   16.9266   -3.0592 C   0  0  0  0  0
   21.4730   19.2422   -2.8256 O   0  0  0  0  0
   20.5987   18.7426   -5.5587 N   0  0  0  0  0
   20.6143   19.5456   -6.6605 C   0  0  0  0  0
   21.2176   19.1051   -7.6443 O   0  0  0  0  0
   19.9670   20.9499   -6.6939 C   0  0  0  0  0
   18.4591   20.9949   -6.4904 C   0  0  0  0  0
   20.6719   21.8624   -5.7760 N   0  0  0  0  0
   13.0222    3.8217   12.5046 H   0  0  0  0  0
   13.3298    5.2392   13.4968 H   0  0  0  0  0
   14.1035    5.0973   11.9096 H   0  0  0  0  0
   11.0787    5.3059   12.3574 H   0  0  0  0  0
   13.0581    7.5049   11.5657 H   0  0  0  0  0
   12.2385    7.3509   13.1237 H   0  0  0  0  0
   11.2945    7.6922   11.6771 H   0  0  0  0  0
   12.7409    5.5005    9.7627 H   0  0  0  0  0
   10.2285    2.4864    9.9464 H   0  0  0  0  0
    9.7922    5.6156   10.0133 H   0  0  0  0  0
   11.3330    7.8280    7.0093 H   0  0  0  0  0
   13.5313    7.3806    9.0378 H   0  0  0  0  0
   12.1383    8.3944    9.4691 H   0  0  0  0  0
   14.3744    8.7451    7.0749 H   0  0  0  0  0
   12.6731    5.2333    7.5495 H   0  0  0  0  0
   12.2938    6.1996    3.6314 H   0  0  0  0  0
   10.1060    7.3160    5.4587 H   0  0  0  0  0
    9.9604    6.1562    4.1877 H   0  0  0  0  0
    9.9778    6.8920    1.7833 H   0  0  0  0  0
    9.4989    8.7532    0.2361 H   0  0  0  0  0
    9.8989   11.5688    3.4617 H   0  0  0  0  0
   10.3745    9.7325    5.0179 H   0  0  0  0  0
    9.4780   12.1155    1.3075 H   0  0  0  0  0
   12.7780    8.3717    5.5964 H   0  0  0  0  0
   15.6327    7.8649    2.8233 H   0  0  0  0  0
   14.2792    5.1697    3.2457 H   0  0  0  0  0
   15.6867    5.7089    4.1553 H   0  0  0  0  0
   16.8897    6.1095    1.9453 H   0  0  0  0  0
   15.4999    5.4157    1.1095 H   0  0  0  0  0
   15.8253    3.2696    2.3522 H   0  0  0  0  0
   17.2038    3.9728    3.2046 H   0  0  0  0  0
   18.3686    4.3421    0.9957 H   0  0  0  0  0
   17.0013    3.6052    0.1608 H   0  0  0  0  0
   18.6886    2.2872    2.1732 H   0  0  0  0  0
   17.4093    1.6000    1.4366 H   0  0  0  0  0
   13.1326    6.7424    1.7426 H   0  0  0  0  0
   14.3374   10.3134    0.1610 H   0  0  0  0  0
   14.5472   10.3749    3.1894 H   0  0  0  0  0
   12.9778   10.5283    2.4203 H   0  0  0  0  0
   16.0523   12.6730    3.3099 H   0  0  0  0  0
   15.7497   14.9635    2.3429 H   0  0  0  0  0
   14.0839   16.3166    0.5288 H   0  0  0  0  0
   12.1492   15.9212   -0.9866 H   0  0  0  0  0
   11.1386   13.6731   -1.1733 H   0  0  0  0  0
   12.0222   11.7809    0.1465 H   0  0  0  0  0
   16.4239    9.6372    2.0466 H   0  0  0  0  0
   17.3980    8.8130   -1.8257 H   0  0  0  0  0
   14.9600    7.2299   -0.8880 H   0  0  0  0  0
   16.5893    6.6210   -0.9656 H   0  0  0  0  0
   17.7755    6.4555   -3.2255 H   0  0  0  0  0
   17.4435    5.9501   -5.6180 H   0  0  0  0  0
   15.1995    6.1875   -6.6463 H   0  0  0  0  0
   13.2746    6.9257   -5.2679 H   0  0  0  0  0
   13.5796    7.4329   -2.8753 H   0  0  0  0  0
   14.5874    9.5937   -1.7556 H   0  0  0  0  0
   17.1575   12.6432   -1.9620 H   0  0  0  0  0
   18.6139   10.1452   -2.8928 H   0  0  0  0  0
   18.4472   10.6479   -1.1870 H   0  0  0  0  0
   19.9250   12.1969   -3.6926 H   0  0  0  0  0
   16.7738   11.2416   -4.5498 H   0  0  0  0  0
   16.4898   15.2594   -4.7504 H   0  0  0  0  0
   16.4309   14.4368   -1.8038 H   0  0  0  0  0
   14.9819   14.6348   -2.7783 H   0  0  0  0  0
   15.8150   18.0052   -3.3167 H   0  0  0  0  0
   18.6520   13.9432   -3.2593 H   0  0  0  0  0
   19.9702   16.4079   -6.0343 H   0  0  0  0  0
   18.5596   14.4732   -7.4255 H   0  0  0  0  0
   18.9831   16.0679   -8.0653 H   0  0  0  0  0
   16.6319   16.1679   -8.3230 H   0  0  0  0  0
   16.3434   15.1852   -6.8969 H   0  0  0  0  0
   17.0576   18.1115   -7.0503 H   0  0  0  0  0
   15.9896   17.3138   -5.8874 H   0  0  0  0  0
   19.5076   19.8364   -4.2383 H   0  0  0  0  0
   19.6901   18.4269   -2.2577 H   0  0  0  0  0
   21.5731   16.7011   -3.9486 H   0  0  0  0  0
   20.1935   16.1813   -2.9500 H   0  0  0  0  0
   21.6550   16.8139   -2.2024 H   0  0  0  0  0
   22.0540   19.2440   -3.6101 H   0  0  0  0  0
   21.1429   17.9065   -5.7246 H   0  0  0  0  0
   20.1551   21.3215   -7.7097 H   0  0  0  0  0
   18.1691   20.9495   -5.4384 H   0  0  0  0  0
   17.9687   20.1735   -7.0163 H   0  0  0  0  0
   18.0507   21.9328   -6.8800 H   0  0  0  0  0
   20.5423   21.5739   -4.8084 H   0  0  0  0  0
   20.2662   22.7932   -5.8516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  1 96  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 97  1  0  0  0
  3 98  1  0  0  0
  3 99  1  0  0  0
  3100  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4101  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7102  1  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 11104  1  0  0  0
 12 13  1  0  0  0
 12105  1  0  0  0
 12106  1  0  0  0
 13107  1  0  0  0
 14 15  1  0  0  0
 14108  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 17109  1  0  0  0
 18 19  1  0  0  0
 18110  1  0  0  0
 18111  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20112  1  0  0  0
 21 22  2  0  0  0
 21113  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23114  1  0  0  0
 24115  1  0  0  0
 25116  1  0  0  0
 26 27  1  0  0  0
 26117  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 35  1  0  0  0
 29 30  1  0  0  0
 29118  1  0  0  0
 30 31  1  0  0  0
 30119  1  0  0  0
 30120  1  0  0  0
 31 32  1  0  0  0
 31121  1  0  0  0
 31122  1  0  0  0
 32 33  1  0  0  0
 32123  1  0  0  0
 32124  1  0  0  0
 33 34  1  0  0  0
 33125  1  0  0  0
 33126  1  0  0  0
 34127  1  0  0  0
 34128  1  0  0  0
 35 36  1  0  0  0
 35129  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 49  1  0  0  0
 38 39  1  0  0  0
 38130  1  0  0  0
 39 40  1  0  0  0
 39131  1  0  0  0
 39132  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41133  1  0  0  0
 42 43  1  0  0  0
 42134  1  0  0  0
 43 48  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44135  1  0  0  0
 45 46  2  0  0  0
 45136  1  0  0  0
 46 47  1  0  0  0
 46137  1  0  0  0
 47 48  2  0  0  0
 47138  1  0  0  0
 49 50  1  0  0  0
 49139  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52140  1  0  0  0
 53 54  1  0  0  0
 53141  1  0  0  0
 53142  1  0  0  0
 54 55  2  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55143  1  0  0  0
 56 57  2  0  0  0
 56144  1  0  0  0
 57 58  1  0  0  0
 57145  1  0  0  0
 58 59  2  0  0  0
 58146  1  0  0  0
 59147  1  0  0  0
 60 61  1  0  0  0
 60148  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 66  1  0  0  0
 63 64  1  0  0  0
 63149  1  0  0  0
 64 65  1  0  0  0
 64150  1  0  0  0
 64151  1  0  0  0
 65152  1  0  0  0
 66 67  1  0  0  0
 66153  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 74  1  0  0  0
 69 70  1  0  0  0
 69154  1  0  0  0
 70 71  1  0  0  0
 70155  1  0  0  0
 70156  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73157  1  0  0  0
 74 75  1  0  0  0
 74158  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 81  1  0  0  0
 77 78  1  0  0  0
 77159  1  0  0  0
 78 79  1  0  0  0
 78160  1  0  0  0
 78161  1  0  0  0
 79 80  1  0  0  0
 79162  1  0  0  0
 79163  1  0  0  0
 80 81  1  0  0  0
 80164  1  0  0  0
 80165  1  0  0  0
 81 82  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 88  1  0  0  0
 84 85  1  0  0  0
 84166  1  0  0  0
 85 87  1  0  0  0
 85 86  1  0  0  0
 85167  1  0  0  0
 86168  1  0  0  0
 86169  1  0  0  0
 86170  1  0  0  0
 87171  1  0  0  0
 88 89  1  0  0  0
 88172  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 93  1  0  0  0
 91 92  1  0  0  0
 91173  1  0  0  0
 92174  1  0  0  0
 92175  1  0  0  0
 92176  1  0  0  0
 93177  1  0  0  0
 93178  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL414728

>  <PubChem CID>
44296246

>  <Formula>
C62H85N13O16S2

>  <Molecular Weight>
1332.557000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C5CCCN5C(=O)C(C(C)O)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C(C)N)O

>  <InChI Std. ID>
InChI=1S/C62H85N13O16S2/c1-32(2)50(62(90)91)73-59(87)47(31-93)72-55(83)43(26-36-19-21-38(77)22-20-36)67-53(81)41(17-10-11-23-63)66-56(84)44(27-37-29-65-40-16-9-8-15-39(37)40)69-54(82)42(25-35-13-6-5-7-14-35)68-58(86)46(30-92)71-57(85)45(28-49(78)79)70-60(88)48-18-12-24-75(48)61(89)51(34(4)76)74-52(80)33(3)64/h5-9,13-16,19-22,29,32-34,41-48,50-51,65,76-77,92-93H,10-12,17-18,23-28,30-31,63-64H2,1-4H3,(H,66,84)(H,67,81)(H,68,86)(H,69,82)(H,70,88)(H,71,85)(H,72,83)(H,73,87)(H,74,80)(H,78,79)(H,90,91)/t33?,34-,41+,42+,43+,44+,45+,46+,47+,48-,50+,51+/m1/s1

>  <InChI Key>
BGWFEWBKHYFDMS-QIRYHZICSA-N

