
 CHEMBL407831

133137  0  0  0  0  0  0  0  0999 V2000
    8.6515   -3.6410   -4.9889 C   0  0  0  0  0
    7.9513   -2.3603   -5.4284 C   0  0  0  0  0
    7.8768   -1.2649   -4.3407 C   0  0  0  0  0
    9.2802   -0.9222   -3.8125 C   0  0  0  0  0
    7.1680    0.0181   -4.8573 C   0  0  0  0  0
    5.7086   -0.2362   -5.3024 C   0  0  0  0  0
    4.7688   -0.1986   -4.5094 O   0  0  0  0  0
    5.5497   -0.5006   -6.6436 N   0  0  0  0  0
    4.2347   -0.8297   -7.2229 C   0  0  0  0  0
    4.2521   -0.5064   -8.7204 C   0  0  0  0  0
    2.9667   -0.7435   -9.4467 C   0  0  0  0  0
    2.6413   -1.8760  -10.1687 C   0  0  0  0  0
    1.4170   -1.6818  -10.7479 N   0  0  0  0  0
    0.9293   -0.4386  -10.4221 C   0  0  0  0  0
   -0.2621    0.1888  -10.8060 C   0  0  0  0  0
   -0.5006    1.4776  -10.3218 C   0  0  0  0  0
    0.4167    2.1097   -9.4861 C   0  0  0  0  0
    1.6057    1.4694   -9.1156 C   0  0  0  0  0
    1.8727    0.1695   -9.5924 C   0  0  0  0  0
    4.0038   -2.3221   -7.0052 C   0  0  0  0  0
    4.7738   -3.2191   -7.3216 O   0  0  0  0  0
    2.8659   -2.5996   -6.3397 O   0  0  0  0  0
    7.0583    1.0194   -3.7906 N   0  0  0  0  0
    7.7632    2.1984   -3.7878 C   0  0  0  0  0
    8.5492    2.4768   -4.6977 O   0  0  0  0  0
    7.5769    3.1411   -2.5577 C   0  0  0  0  0
    6.8246    2.5194   -1.3768 C   0  0  0  0  0
    6.7191    3.4403   -0.1656 C   0  0  0  0  0
    5.9420    2.7577    0.9196 C   0  0  0  0  0
    6.3928    1.9864    1.7495 O   0  0  0  0  0
    4.6240    3.0182    0.8613 O   0  0  0  0  0
    8.9287    3.5398   -2.1565 N   0  0  0  0  0
    9.2889    4.8343   -1.8687 C   0  0  0  0  0
    8.4616    5.7414   -1.7552 O   0  0  0  0  0
   10.8081    5.0876   -1.6844 C   0  0  0  0  0
   11.5400    5.0129   -3.0269 C   0  0  0  0  0
   11.5030    3.6377   -3.6257 C   0  0  0  0  0
   11.3045    2.5907   -3.0251 O   0  0  0  0  0
   11.6908    3.6532   -4.9577 O   0  0  0  0  0
   10.9553    6.4213   -1.0696 N   0  0  0  0  0
   12.1665    6.9263   -0.6645 C   0  0  0  0  0
   13.2148    6.2900   -0.7865 O   0  0  0  0  0
   12.1601    8.3635   -0.0905 C   0  0  0  0  0
   12.7490    8.2891    1.3314 C   0  0  0  0  0
   12.9174    9.6331    2.0638 C   0  0  0  0  0
   11.5773   10.3047    2.3532 C   0  0  0  0  0
   13.6775    9.4031    3.3750 C   0  0  0  0  0
   13.0428    9.1493   -0.9515 N   0  0  0  0  0
   12.7132   10.3451   -1.5445 C   0  0  0  0  0
   11.6058   10.8680   -1.4150 O   0  0  0  0  0
   13.8496   11.0087   -2.3730 C   0  0  0  0  0
   13.6529   10.7727   -3.9080 C   0  0  0  0  0
   14.5278   11.6501   -4.8122 C   0  0  0  0  0
   15.8341   12.0237   -4.4600 C   0  0  0  0  0
   16.6325   12.7433   -5.3497 C   0  0  0  0  0
   16.1422   13.0925   -6.6047 C   0  0  0  0  0
   14.8552   12.7121   -6.9805 C   0  0  0  0  0
   14.0467   11.9805   -6.0996 C   0  0  0  0  0
   12.6994   11.4672   -6.5502 C   0  0  0  0  0
   12.6823    9.9462   -6.7575 C   0  0  0  0  0
   13.1942    8.9814   -5.6933 C   0  0  0  0  0
   13.2156    7.6248   -6.0846 C   0  0  0  0  0
   13.8301    6.6515   -5.3039 C   0  0  0  0  0
   14.4765    7.0229   -4.1368 C   0  0  0  0  0
   14.4526    8.3533   -3.7238 C   0  0  0  0  0
   13.7456    9.3383   -4.4370 C   0  0  0  0  0
   13.7842   12.4437   -2.0371 N   0  0  0  0  0
   14.6270   13.0066   -1.1116 C   0  0  0  0  0
   15.5181   12.3837   -0.5426 O   0  0  0  0  0
   14.3792   14.4688   -0.8557 C   0  0  0  0  0
    8.5197   -4.4192   -5.7480 H   0  0  0  0  0
    8.2381   -4.0143   -4.0467 H   0  0  0  0  0
    9.7278   -3.4899   -4.8645 H   0  0  0  0  0
    6.9364   -2.6409   -5.7258 H   0  0  0  0  0
    8.4528   -1.9698   -6.3221 H   0  0  0  0  0
    7.2961   -1.6685   -3.4997 H   0  0  0  0  0
    9.9128   -0.5191   -4.6107 H   0  0  0  0  0
    9.7786   -1.8002   -3.3913 H   0  0  0  0  0
    9.2369   -0.1829   -3.0066 H   0  0  0  0  0
    7.7243    0.4422   -5.7012 H   0  0  0  0  0
    6.3652   -0.7972   -7.1671 H   0  0  0  0  0
    3.4606   -0.2572   -6.6990 H   0  0  0  0  0
    5.0439   -1.0865   -9.2151 H   0  0  0  0  0
    4.5402    0.5453   -8.8537 H   0  0  0  0  0
    3.1881   -2.7949  -10.3381 H   0  0  0  0  0
    0.9434   -2.3424  -11.3485 H   0  0  0  0  0
   -0.9767   -0.2998  -11.4603 H   0  0  0  0  0
   -1.4156    1.9938  -10.6037 H   0  0  0  0  0
    0.2108    3.1127   -9.1201 H   0  0  0  0  0
    2.3143    1.9784   -8.4692 H   0  0  0  0  0
    2.8894   -3.5662   -6.1876 H   0  0  0  0  0
    6.2877    0.8691   -3.1487 H   0  0  0  0  0
    7.0314    4.0224   -2.9165 H   0  0  0  0  0
    7.3102    1.5817   -1.0755 H   0  0  0  0  0
    5.8081    2.2525   -1.6940 H   0  0  0  0  0
    6.2313    4.3871   -0.4224 H   0  0  0  0  0
    7.7029    3.6878    0.2467 H   0  0  0  0  0
    4.2429    2.4955    1.5979 H   0  0  0  0  0
    9.6638    2.8399   -2.2744 H   0  0  0  0  0
   11.2023    4.3531   -0.9705 H   0  0  0  0  0
   12.5983    5.2568   -2.9052 H   0  0  0  0  0
   11.0968    5.7210   -3.7314 H   0  0  0  0  0
   11.4804    2.7412   -5.2517 H   0  0  0  0  0
   10.1137    6.9916   -1.0182 H   0  0  0  0  0
   11.1470    8.7759   -0.0916 H   0  0  0  0  0
   13.7401    7.8154    1.2735 H   0  0  0  0  0
   12.1325    7.6136    1.9387 H   0  0  0  0  0
   13.5213   10.3125    1.4498 H   0  0  0  0  0
   10.9178    9.6426    2.9240 H   0  0  0  0  0
   11.0644   10.5837    1.4286 H   0  0  0  0  0
   11.7217   11.2206    2.9368 H   0  0  0  0  0
   13.1297    8.7249    4.0381 H   0  0  0  0  0
   13.8349   10.3467    3.9077 H   0  0  0  0  0
   14.6624    8.9636    3.1815 H   0  0  0  0  0
   13.9635    8.7547   -1.0882 H   0  0  0  0  0
   14.8139   10.6204   -2.0312 H   0  0  0  0  0
   12.6070   11.0735   -4.0544 H   0  0  0  0  0
   16.2595   11.7430   -3.4994 H   0  0  0  0  0
   17.6461   13.0157   -5.0667 H   0  0  0  0  0
   16.7721   13.6409   -7.2999 H   0  0  0  0  0
   14.4994   12.9645   -7.9766 H   0  0  0  0  0
   12.4214   11.9466   -7.4984 H   0  0  0  0  0
   11.9194   11.7789   -5.8468 H   0  0  0  0  0
   13.2929    9.7527   -7.6533 H   0  0  0  0  0
   11.6554    9.6543   -7.0129 H   0  0  0  0  0
   12.7769    7.3256   -7.0352 H   0  0  0  0  0
   13.8342    5.6141   -5.6263 H   0  0  0  0  0
   14.9988    6.2797   -3.5391 H   0  0  0  0  0
   15.0295    8.5993   -2.8393 H   0  0  0  0  0
   12.9095   12.9159   -2.2385 H   0  0  0  0  0
   13.8205   14.5857    0.0756 H   0  0  0  0  0
   13.8189   14.9282   -1.6754 H   0  0  0  0  0
   15.3410   14.9845   -0.7752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  2 75  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 76  1  0  0  0
  4 77  1  0  0  0
  4 78  1  0  0  0
  4 79  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  5 80  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 81  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 82  1  0  0  0
 10 11  1  0  0  0
 10 83  1  0  0  0
 10 84  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 13 14  1  0  0  0
 13 86  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 87  1  0  0  0
 16 17  2  0  0  0
 16 88  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 18 19  2  0  0  0
 18 90  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 91  1  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
 26 93  1  0  0  0
 27 28  1  0  0  0
 27 94  1  0  0  0
 27 95  1  0  0  0
 28 29  1  0  0  0
 28 96  1  0  0  0
 28 97  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 98  1  0  0  0
 32 33  1  0  0  0
 32 99  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 40  1  0  0  0
 35 36  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 39  1  0  0  0
 37 38  2  0  0  0
 39103  1  0  0  0
 40 41  1  0  0  0
 40104  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 48  1  0  0  0
 43 44  1  0  0  0
 43105  1  0  0  0
 44 45  1  0  0  0
 44106  1  0  0  0
 44107  1  0  0  0
 45 47  1  0  0  0
 45 46  1  0  0  0
 45108  1  0  0  0
 46109  1  0  0  0
 46110  1  0  0  0
 46111  1  0  0  0
 47112  1  0  0  0
 47113  1  0  0  0
 47114  1  0  0  0
 48 49  1  0  0  0
 48115  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 67  1  0  0  0
 51 52  1  0  0  0
 51116  1  0  0  0
 52 66  1  0  0  0
 52 53  1  0  0  0
 52117  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54118  1  0  0  0
 55 56  2  0  0  0
 55119  1  0  0  0
 56 57  1  0  0  0
 56120  1  0  0  0
 57 58  2  0  0  0
 57121  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59122  1  0  0  0
 59123  1  0  0  0
 60 61  1  0  0  0
 60124  1  0  0  0
 60125  1  0  0  0
 61 62  2  0  0  0
 61 66  1  0  0  0
 62 63  1  0  0  0
 62126  1  0  0  0
 63 64  2  0  0  0
 63127  1  0  0  0
 64 65  1  0  0  0
 64128  1  0  0  0
 65 66  2  0  0  0
 65129  1  0  0  0
 67 68  1  0  0  0
 67130  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70131  1  0  0  0
 70132  1  0  0  0
 70133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL407831

>  <PubChem CID>
44304765

>  <Formula>
C51H63N7O12

>  <Molecular Weight>
966.102000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H63N7O12/c1-6-28(4)44(49(67)57-40(51(69)70)24-32-26-52-36-18-12-11-15-33(32)36)58-46(64)37(21-22-41(60)61)54-48(66)39(25-42(62)63)55-47(65)38(23-27(2)3)56-50(68)45(53-29(5)59)43-34-16-9-7-13-30(34)19-20-31-14-8-10-17-35(31)43/h7-18,26-28,37-40,43-45,52H,6,19-25H2,1-5H3,(H,53,59)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,64)(H,60,61)(H,62,63)(H,69,70)/t28-,37-,38-,39-,40-,44-,45+/m0/s1

>  <InChI Key>
CCAAGSMVZYZUEO-UKAMVYAJSA-N

