
 CHEMBL265736

162170  0  0  0  0  0  0  0  0999 V2000
    4.3423   -0.3266    4.5244 C   0  0  0  0  0
    5.2135    0.4115    3.5017 C   0  0  0  0  0
    6.5642    0.7294    4.1483 C   0  0  0  0  0
    5.3635   -0.4117    2.2027 C   0  0  0  0  0
    3.9753   -0.5742    1.5481 C   0  0  0  0  0
    3.4120    0.3354    0.9379 O   0  0  0  0  0
    3.3730   -1.7827    1.8078 N   0  0  0  0  0
    2.0103   -2.0981    1.3951 C   0  0  0  0  0
    1.8479   -3.6094    1.2789 C   0  0  0  0  0
    1.0166   -1.5057    2.4220 C   0  0  0  0  0
    0.3415   -2.2107    3.1645 O   0  0  0  0  0
    0.9572   -0.1264    2.4014 N   0  0  0  0  0
    0.1092    0.7000    3.2721 C   0  0  0  0  0
   -1.3442    0.2176    3.4596 C   0  0  0  0  0
   -2.1015    0.1705    2.1723 C   0  0  0  0  0
   -2.2530   -0.8265    1.2350 C   0  0  0  0  0
   -3.0261   -0.3996    0.1866 N   0  0  0  0  0
   -3.3754    0.8288    0.4962 C   0  0  0  0  0
   -2.8541    1.2163    1.6957 N   0  0  0  0  0
    0.7745    0.8966    4.6584 C   0  0  0  0  0
    0.7756   -0.0054    5.5000 O   0  0  0  0  0
    1.4725    2.0704    4.8964 N   0  0  0  0  0
    2.2505    2.2379    6.1092 C   0  0  0  0  0
    3.3461    3.1969    5.6843 C   0  0  0  0  0
    2.6266    4.1493    4.7373 C   0  0  0  0  0
    1.4998    3.3055    4.1042 C   0  0  0  0  0
    0.1481    4.0569    4.1736 C   0  0  0  0  0
    0.1450    5.2886    3.3725 N   0  0  0  0  0
   -1.1790    5.9688    3.4504 C   0  0  0  0  0
   -1.0339    7.4133    2.9282 C   0  0  0  0  0
   -2.3191    8.2066    2.9786 C   0  0  0  0  0
   -2.9859    8.5575    1.7964 C   0  0  0  0  0
   -4.1905    9.2604    1.8447 C   0  0  0  0  0
   -4.7362    9.6270    3.0728 C   0  0  0  0  0
   -4.0736    9.2987    4.2536 C   0  0  0  0  0
   -2.8697    8.5940    4.2080 C   0  0  0  0  0
   -2.2194    5.1263    2.6687 C   0  0  0  0  0
   -2.9890    4.3279    3.2058 O   0  0  0  0  0
   -2.1309    5.1390    1.3071 N   0  0  0  0  0
    6.2470    0.2365    1.2409 N   0  0  0  0  0
    6.8294   -0.5174    0.2397 C   0  0  0  0  0
    6.6954   -1.7380    0.1601 O   0  0  0  0  0
    7.7765    0.2680   -0.6848 C   0  0  0  0  0
    9.0981    0.4733    0.0492 C   0  0  0  0  0
    7.9915   -0.5100   -1.9003 N   0  0  0  0  0
    7.1794   -0.3419   -3.0095 C   0  0  0  0  0
    6.3747    0.5847   -3.0945 O   0  0  0  0  0
    7.4527   -1.3453   -4.1580 C   0  0  0  0  0
    7.1394   -2.8016   -3.7563 C   0  0  0  0  0
    7.7596   -3.8015   -4.6896 C   0  0  0  0  0
    7.2273   -4.2513   -5.8822 C   0  0  0  0  0
    8.1119   -5.1267   -6.4482 N   0  0  0  0  0
    9.2085   -5.2857   -5.6346 C   0  0  0  0  0
   10.3463   -6.0833   -5.8039 C   0  0  0  0  0
   11.3062   -6.0665   -4.7885 C   0  0  0  0  0
   11.1335   -5.2813   -3.6518 C   0  0  0  0  0
    9.9947   -4.4808   -3.5038 C   0  0  0  0  0
    9.0103   -4.4783   -4.5142 C   0  0  0  0  0
    6.8540   -0.8723   -5.4167 N   0  0  0  0  0
    5.5526   -1.1121   -5.7966 C   0  0  0  0  0
    4.7513   -1.7947   -5.1627 O   0  0  0  0  0
    5.1358   -0.4081   -7.0987 C   0  0  0  0  0
    4.6919   -1.4583   -8.1277 C   0  0  0  0  0
    4.4481   -0.8558   -9.4728 C   0  0  0  0  0
    5.2555   -0.7178  -10.5813 C   0  0  0  0  0
    4.5952   -0.0689  -11.5909 N   0  0  0  0  0
    3.4014    0.1943  -11.1132 C   0  0  0  0  0
    3.2610   -0.2668   -9.8355 N   0  0  0  0  0
    4.0305    0.4733   -6.7283 N   0  0  0  0  0
    4.3010    1.7376   -6.2517 C   0  0  0  0  0
    5.4218    2.2350   -6.2511 O   0  0  0  0  0
    3.0704    2.4738   -5.7958 C   0  0  0  0  0
    3.2965    3.0868   -4.4143 C   0  0  0  0  0
    2.0368    3.6805   -3.8681 N   0  0  0  0  0
    1.5647    4.7697   -4.6563 C   0  0  0  0  0
    2.3864    5.8968   -4.8484 C   0  0  0  0  0
    1.9712    6.9744   -5.6330 C   0  0  0  0  0
    0.7206    6.9491   -6.2379 C   0  0  0  0  0
   -0.1183    5.8530   -6.0442 C   0  0  0  0  0
    0.2874    4.7706   -5.2475 C   0  0  0  0  0
   -0.8478    3.4064   -5.0918 S   0  0  0  0  0
   -0.1418    2.5009   -3.7297 C   0  0  0  0  0
   -0.9477    1.5243   -3.1236 C   0  0  0  0  0
   -0.4658    0.7648   -2.0601 C   0  0  0  0  0
    0.8227    0.9791   -1.5898 C   0  0  0  0  0
    1.6356    1.9380   -2.1959 C   0  0  0  0  0
    1.1792    2.7028   -3.2866 C   0  0  0  0  0
    3.3016   -0.3690    4.1961 H   0  0  0  0  0
    4.3579    0.1787    5.4936 H   0  0  0  0  0
    4.6897   -1.3528    4.6797 H   0  0  0  0  0
    4.7266    1.3663    3.2618 H   0  0  0  0  0
    7.0852   -0.1863    4.4455 H   0  0  0  0  0
    6.4222    1.3425    5.0458 H   0  0  0  0  0
    7.2130    1.2933    3.4719 H   0  0  0  0  0
    5.7779   -1.4004    2.4347 H   0  0  0  0  0
    3.8089   -2.4144    2.4692 H   0  0  0  0  0
    1.8145   -1.6370    0.4208 H   0  0  0  0  0
    2.0330   -4.1063    2.2388 H   0  0  0  0  0
    2.5567   -4.0226    0.5534 H   0  0  0  0  0
    0.8343   -3.8713    0.9582 H   0  0  0  0  0
    1.6444    0.3500    1.8237 H   0  0  0  0  0
    0.0662    1.6564    2.7465 H   0  0  0  0  0
   -1.8595    0.9023    4.1469 H   0  0  0  0  0
   -1.3887   -0.7623    3.9460 H   0  0  0  0  0
   -1.8370   -1.8273    1.2584 H   0  0  0  0  0
   -4.0017    1.4743   -0.1042 H   0  0  0  0  0
   -3.0079    2.1115    2.1547 H   0  0  0  0  0
    2.6333    1.2914    6.4969 H   0  0  0  0  0
    1.5991    2.6904    6.8654 H   0  0  0  0  0
    3.8149    3.7084    6.5289 H   0  0  0  0  0
    4.1288    2.6640    5.1361 H   0  0  0  0  0
    2.2287    4.9947    5.3109 H   0  0  0  0  0
    3.3025    4.5571    3.9785 H   0  0  0  0  0
    1.7495    3.0452    3.0692 H   0  0  0  0  0
   -0.0679    4.3012    5.2223 H   0  0  0  0  0
   -0.6494    3.3861    3.8445 H   0  0  0  0  0
    0.3369    5.0614    2.3953 H   0  0  0  0  0
   -1.5069    6.0174    4.4977 H   0  0  0  0  0
   -0.6378    7.4202    1.9046 H   0  0  0  0  0
   -0.2849    7.9494    3.5286 H   0  0  0  0  0
   -2.5768    8.2880    0.8260 H   0  0  0  0  0
   -4.7048    9.5219    0.9235 H   0  0  0  0  0
   -5.6764   10.1709    3.1097 H   0  0  0  0  0
   -4.4967    9.5902    5.2116 H   0  0  0  0  0
   -2.3664    8.3502    5.1414 H   0  0  0  0  0
   -1.6159    5.8419    0.7977 H   0  0  0  0  0
   -2.8477    4.6359    0.7982 H   0  0  0  0  0
    6.0811    1.2172    1.0445 H   0  0  0  0  0
    7.3272    1.2342   -0.9367 H   0  0  0  0  0
    9.5209   -0.4851    0.3758 H   0  0  0  0  0
    8.9626    1.0909    0.9435 H   0  0  0  0  0
    9.8371    0.9586   -0.5961 H   0  0  0  0  0
    8.4001   -1.4248   -1.7537 H   0  0  0  0  0
    8.5335   -1.2676   -4.3464 H   0  0  0  0  0
    6.0637   -2.9830   -3.6772 H   0  0  0  0  0
    7.5174   -3.0065   -2.7480 H   0  0  0  0  0
    6.2934   -4.0158   -6.3745 H   0  0  0  0  0
    7.9787   -5.6019   -7.3299 H   0  0  0  0  0
   10.4807   -6.7003   -6.6862 H   0  0  0  0  0
   12.1980   -6.6814   -4.8866 H   0  0  0  0  0
   11.8877   -5.2923   -2.8689 H   0  0  0  0  0
    9.8711   -3.8814   -2.6078 H   0  0  0  0  0
    7.2379    0.0031   -5.7597 H   0  0  0  0  0
    5.9665    0.1867   -7.4959 H   0  0  0  0  0
    3.7819   -1.9718   -7.7893 H   0  0  0  0  0
    5.4636   -2.2327   -8.2225 H   0  0  0  0  0
    6.2802   -1.0450  -10.7050 H   0  0  0  0  0
    2.6078    0.7099  -11.6380 H   0  0  0  0  0
    2.4355   -0.1698   -9.2603 H   0  0  0  0  0
    3.2292    0.0049   -6.3166 H   0  0  0  0  0
    2.2072    1.7994   -5.7856 H   0  0  0  0  0
    2.8627    3.2444   -6.5473 H   0  0  0  0  0
    4.0885    3.8443   -4.4621 H   0  0  0  0  0
    3.7030    2.3228   -3.7394 H   0  0  0  0  0
    3.3605    5.9498   -4.3686 H   0  0  0  0  0
    2.6268    7.8307   -5.7685 H   0  0  0  0  0
    0.3953    7.7811   -6.8567 H   0  0  0  0  0
   -1.0943    5.8454   -6.5247 H   0  0  0  0  0
   -1.9613    1.3448   -3.4760 H   0  0  0  0  0
   -1.1004    0.0119   -1.5976 H   0  0  0  0  0
    1.2001    0.4025   -0.7510 H   0  0  0  0  0
    2.6321    2.0976   -1.7896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 88  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 91  1  0  0  0
  3 92  1  0  0  0
  3 93  1  0  0  0
  3 94  1  0  0  0
  4 40  1  0  0  0
  4  5  1  0  0  0
  4 95  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 96  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 97  1  0  0  0
  9 98  1  0  0  0
  9 99  1  0  0  0
  9100  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12101  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13102  1  0  0  0
 14 15  1  0  0  0
 14103  1  0  0  0
 14104  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16105  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18106  1  0  0  0
 19107  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23108  1  0  0  0
 23109  1  0  0  0
 24 25  1  0  0  0
 24110  1  0  0  0
 24111  1  0  0  0
 25 26  1  0  0  0
 25112  1  0  0  0
 25113  1  0  0  0
 26 27  1  0  0  0
 26114  1  0  0  0
 27 28  1  0  0  0
 27115  1  0  0  0
 27116  1  0  0  0
 28 29  1  0  0  0
 28117  1  0  0  0
 29 37  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  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32121  1  0  0  0
 33 34  2  0  0  0
 33122  1  0  0  0
 34 35  1  0  0  0
 34123  1  0  0  0
 35 36  2  0  0  0
 35124  1  0  0  0
 36125  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39126  1  0  0  0
 39127  1  0  0  0
 40 41  1  0  0  0
 40128  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43129  1  0  0  0
 44130  1  0  0  0
 44131  1  0  0  0
 44132  1  0  0  0
 45 46  1  0  0  0
 45133  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 59  1  0  0  0
 48 49  1  0  0  0
 48134  1  0  0  0
 49 50  1  0  0  0
 49135  1  0  0  0
 49136  1  0  0  0
 50 58  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51137  1  0  0  0
 52 53  1  0  0  0
 52138  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54139  1  0  0  0
 55 56  2  0  0  0
 55140  1  0  0  0
 56 57  1  0  0  0
 56141  1  0  0  0
 57 58  2  0  0  0
 57142  1  0  0  0
 59 60  1  0  0  0
 59143  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 69  1  0  0  0
 62 63  1  0  0  0
 62144  1  0  0  0
 63 64  1  0  0  0
 63145  1  0  0  0
 63146  1  0  0  0
 64 65  2  0  0  0
 64 68  1  0  0  0
 65 66  1  0  0  0
 65147  1  0  0  0
 66 67  2  0  0  0
 67 68  1  0  0  0
 67148  1  0  0  0
 68149  1  0  0  0
 69 70  1  0  0  0
 69150  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72151  1  0  0  0
 72152  1  0  0  0
 73 74  1  0  0  0
 73153  1  0  0  0
 73154  1  0  0  0
 74 87  1  0  0  0
 74 75  1  0  0  0
 75 80  1  0  0  0
 75 76  2  0  0  0
 76 77  1  0  0  0
 76155  1  0  0  0
 77 78  2  0  0  0
 77156  1  0  0  0
 78 79  1  0  0  0
 78157  1  0  0  0
 79 80  2  0  0  0
 79158  1  0  0  0
 80 81  1  0  0  0
 81 82  1  0  0  0
 82 83  2  0  0  0
 82 87  1  0  0  0
 83 84  1  0  0  0
 83159  1  0  0  0
 84 85  2  0  0  0
 84160  1  0  0  0
 85 86  1  0  0  0
 85161  1  0  0  0
 86 87  2  0  0  0
 86162  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL265736

>  <PubChem CID>
16200972

>  <Formula>
C63H75N15O8S

>  <Molecular Weight>
1202.450000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenothiazin-10-ylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCN7C8=CC=CC=C8SC9=CC=CC=C97

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2CN[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CCN7C8=CC=CC=C8SC9=CC=CC=C97

>  <InChI Std. ID>
InChI=1S/C63H75N15O8S/c1-37(2)56(62(85)72-38(3)58(81)75-50(30-43-33-66-36-70-43)63(86)77-25-14-17-44(77)34-68-47(57(64)80)27-40-15-6-5-7-16-40)76-59(82)39(4)71-60(83)48(28-41-31-67-46-19-9-8-18-45(41)46)74-61(84)49(29-42-32-65-35-69-42)73-55(79)24-26-78-51-20-10-12-22-53(51)87-54-23-13-11-21-52(54)78/h5-13,15-16,18-23,31-33,35-39,44,47-50,56,67-68H,14,17,24-30,34H2,1-4H3,(H2,64,80)(H,65,69)(H,66,70)(H,71,83)(H,72,85)(H,73,79)(H,74,84)(H,75,81)(H,76,82)/t38-,39+,44-,47+,48+,49+,50+,56+/m1/s1

>  <InChI Key>
IJGKFNWVMNPSHQ-PWEMGPSHSA-N

