
 CHEMBL408616

134139  0  0  0  0  0  0  0  0999 V2000
    5.8911    4.3818    8.4258 C   0  0  0  0  0
    6.7569    3.9505    7.2476 C   0  0  0  0  0
    6.1933    4.3503    5.8584 C   0  0  0  0  0
    6.0206    5.8712    5.7753 C   0  0  0  0  0
    7.1070    3.7784    4.7274 C   0  0  0  0  0
    6.9765    2.2435    4.5906 C   0  0  0  0  0
    7.8230    1.5206    5.1411 O   0  0  0  0  0
    5.9687    1.5466    4.0232 N   0  0  0  0  0
    4.7169    1.7703    3.2760 C   0  0  0  0  0
    3.5913    2.5364    4.0311 C   0  0  0  0  0
    3.4225    4.0052    3.6364 C   0  0  0  0  0
    2.2390    1.7986    3.8442 C   0  0  0  0  0
    1.0851    2.3787    4.6509 C   0  0  0  0  0
    5.0422    2.2252    1.8448 C   0  0  0  0  0
    5.3592    3.3975    1.6096 O   0  0  0  0  0
    5.1245    1.3480    0.8042 N   0  0  0  0  0
    4.8774   -0.1024    0.6417 C   0  0  0  0  0
    5.6824   -1.0373    1.5559 C   0  0  0  0  0
    5.5645   -2.4817    1.1556 C   0  0  0  0  0
    4.6249   -3.3784    1.6299 C   0  0  0  0  0
    4.8309   -4.5860    1.0200 N   0  0  0  0  0
    5.8932   -4.5033    0.1521 C   0  0  0  0  0
    6.4536   -5.4834   -0.6761 C   0  0  0  0  0
    7.5517   -5.1189   -1.4587 C   0  0  0  0  0
    8.0659   -3.8256   -1.4122 C   0  0  0  0  0
    7.4908   -2.8561   -0.5806 C   0  0  0  0  0
    6.3809   -3.1969    0.2198 C   0  0  0  0  0
    3.3802   -0.3935    0.7020 C   0  0  0  0  0
    2.6840   -0.4163    1.7041 O   0  0  0  0  0
    2.8201   -0.5170   -0.5188 O   0  0  0  0  0
    7.0731    4.5390    3.4699 N   0  0  0  0  0
    8.2135    5.1613    2.9938 C   0  0  0  0  0
    9.3274    4.9721    3.4883 O   0  0  0  0  0
    8.0103    6.2729    1.9256 C   0  0  0  0  0
    7.3714    7.4669    2.6562 C   0  0  0  0  0
    5.8796    7.5611    2.5278 C   0  0  0  0  0
    5.1928    8.4386    3.0290 O   0  0  0  0  0
    5.3056    6.5997    1.7928 O   0  0  0  0  0
    9.3729    6.6451    1.4842 N   0  0  0  0  0
    9.8891    7.3155    0.4283 C   0  0  0  0  0
   11.0836    7.6266    0.5248 O   0  0  0  0  0
    9.0995    7.6634   -0.8656 C   0  0  0  0  0
    7.8760    8.5452   -0.6090 C   0  0  0  0  0
    6.9556    8.6200   -1.7786 C   0  0  0  0  0
    5.9010    7.8163   -2.1565 C   0  0  0  0  0
    5.3060    8.2938   -3.2897 N   0  0  0  0  0
    5.9873    9.3687   -3.6146 C   0  0  0  0  0
    6.9978    9.6108   -2.7275 N   0  0  0  0  0
   10.0525    8.3900   -1.7409 N   0  0  0  0  0
   10.9360    7.9060   -2.6570 C   0  0  0  0  0
   12.0319    8.4802   -2.7054 O   0  0  0  0  0
   10.6285    6.7860   -3.6786 C   0  0  0  0  0
   10.8593    5.3241   -3.1620 C   0  0  0  0  0
    9.8172    4.6392   -2.2892 C   0  0  0  0  0
    8.4457    4.6350   -2.5778 C   0  0  0  0  0
    7.5403    4.0325   -1.7034 C   0  0  0  0  0
    8.0020    3.3830   -0.5631 C   0  0  0  0  0
    9.3656    3.2700   -0.3242 C   0  0  0  0  0
   10.2777    3.8555   -1.2057 C   0  0  0  0  0
   11.7499    3.5319   -1.0848 C   0  0  0  0  0
   12.2357    2.6766   -2.2707 C   0  0  0  0  0
   12.0392    3.1096   -3.7231 C   0  0  0  0  0
   12.5054    2.1898   -4.6887 C   0  0  0  0  0
   12.3366    2.4120   -6.0534 C   0  0  0  0  0
   11.6841    3.5556   -6.4853 C   0  0  0  0  0
   11.2078    4.4778   -5.5536 C   0  0  0  0  0
   11.3893    4.2914   -4.1685 C   0  0  0  0  0
    9.3996    7.1109   -4.4051 N   0  0  0  0  0
    9.2750    7.9157   -5.5010 C   0  0  0  0  0
    8.1529    8.3226   -5.8057 O   0  0  0  0  0
   10.4651    8.3010   -6.3451 C   0  0  0  0  0
    6.2808    3.9501    9.3533 H   0  0  0  0  0
    4.8577    4.0445    8.3008 H   0  0  0  0  0
    5.8924    5.4686    8.5515 H   0  0  0  0  0
    6.8643    2.8611    7.2968 H   0  0  0  0  0
    7.7604    4.3743    7.3784 H   0  0  0  0  0
    5.2004    3.9081    5.7806 H   0  0  0  0  0
    6.9798    6.3877    5.8799 H   0  0  0  0  0
    5.3460    6.2441    6.5516 H   0  0  0  0  0
    5.5667    6.1629    4.8269 H   0  0  0  0  0
    8.1301    3.9051    5.1075 H   0  0  0  0  0
    6.1803    0.5644    4.1653 H   0  0  0  0  0
    4.3420    0.7505    3.1871 H   0  0  0  0  0
    3.8132    2.4867    5.1034 H   0  0  0  0  0
    2.9974    4.1058    2.6319 H   0  0  0  0  0
    4.3650    4.5453    3.6606 H   0  0  0  0  0
    2.7551    4.5244    4.3316 H   0  0  0  0  0
    2.3576    0.7513    4.1486 H   0  0  0  0  0
    1.9600    1.8014    2.7843 H   0  0  0  0  0
    1.3491    2.4694    5.7088 H   0  0  0  0  0
    0.2109    1.7238    4.5733 H   0  0  0  0  0
    0.7880    3.3628    4.2770 H   0  0  0  0  0
    5.3269    1.8275   -0.0658 H   0  0  0  0  0
    5.1961   -0.3104   -0.3895 H   0  0  0  0  0
    5.3584   -0.9581    2.5973 H   0  0  0  0  0
    6.7391   -0.7426    1.5428 H   0  0  0  0  0
    3.8243   -3.2597    2.3494 H   0  0  0  0  0
    4.2880   -5.4234    1.1818 H   0  0  0  0  0
    6.0572   -6.4931   -0.7119 H   0  0  0  0  0
    8.0128   -5.8578   -2.1106 H   0  0  0  0  0
    8.9247   -3.5649   -2.0264 H   0  0  0  0  0
    7.9083   -1.8542   -0.5539 H   0  0  0  0  0
    1.8653   -0.6552   -0.3446 H   0  0  0  0  0
    6.2876    4.4284    2.8262 H   0  0  0  0  0
    7.4601    5.8989    1.0609 H   0  0  0  0  0
    7.7742    8.4124    2.2750 H   0  0  0  0  0
    7.6079    7.4419    3.7265 H   0  0  0  0  0
    4.3479    6.8214    1.8034 H   0  0  0  0  0
   10.0900    6.4404    2.1808 H   0  0  0  0  0
    8.8102    6.7413   -1.3445 H   0  0  0  0  0
    8.1783    9.5519   -0.2944 H   0  0  0  0  0
    7.2772    8.1384    0.2010 H   0  0  0  0  0
    5.5326    6.9238   -1.6666 H   0  0  0  0  0
    5.8067   10.0005   -4.4742 H   0  0  0  0  0
    7.6527   10.3801   -2.7784 H   0  0  0  0  0
   10.5570    9.0998   -1.2138 H   0  0  0  0  0
   11.4471    6.9261   -4.3888 H   0  0  0  0  0
   11.7323    5.5127   -2.5254 H   0  0  0  0  0
    8.0567    5.0888   -3.4840 H   0  0  0  0  0
    6.4754    4.0668   -1.9195 H   0  0  0  0  0
    7.3083    2.9236    0.1281 H   0  0  0  0  0
    9.7119    2.6952    0.5324 H   0  0  0  0  0
   11.9287    2.9645   -0.1618 H   0  0  0  0  0
   12.3462    4.4428   -0.9687 H   0  0  0  0  0
   11.7444    1.6965   -2.1765 H   0  0  0  0  0
   13.3101    2.5026   -2.1249 H   0  0  0  0  0
   12.9948    1.2705   -4.3700 H   0  0  0  0  0
   12.6987    1.6841   -6.7741 H   0  0  0  0  0
   11.5340    3.7299   -7.5475 H   0  0  0  0  0
   10.6773    5.3406   -5.9424 H   0  0  0  0  0
    8.5273    7.0753   -3.8899 H   0  0  0  0  0
   10.2879    7.9646   -7.3708 H   0  0  0  0  0
   11.4163    7.8829   -6.0285 H   0  0  0  0  0
   10.5577    9.3908   -6.3352 H   0  0  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2  3  1  0  0  0
  2 75  1  0  0  0
  2 76  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 77  1  0  0  0
  4 78  1  0  0  0
  4 79  1  0  0  0
  4 80  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 81  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 82  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 83  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 84  1  0  0  0
 11 85  1  0  0  0
 11 86  1  0  0  0
 11 87  1  0  0  0
 12 13  1  0  0  0
 12 88  1  0  0  0
 12 89  1  0  0  0
 13 90  1  0  0  0
 13 91  1  0  0  0
 13 92  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 93  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 94  1  0  0  0
 18 19  1  0  0  0
 18 95  1  0  0  0
 18 96  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 97  1  0  0  0
 21 22  1  0  0  0
 21 98  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 99  1  0  0  0
 24 25  2  0  0  0
 24100  1  0  0  0
 25 26  1  0  0  0
 25101  1  0  0  0
 26 27  2  0  0  0
 26102  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30103  1  0  0  0
 31 32  1  0  0  0
 31104  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34105  1  0  0  0
 35 36  1  0  0  0
 35106  1  0  0  0
 35107  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38108  1  0  0  0
 39 40  1  0  0  0
 39109  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 49  1  0  0  0
 42 43  1  0  0  0
 42110  1  0  0  0
 43 44  1  0  0  0
 43111  1  0  0  0
 43112  1  0  0  0
 44 45  2  0  0  0
 44 48  1  0  0  0
 45 46  1  0  0  0
 45113  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47114  1  0  0  0
 48115  1  0  0  0
 49 50  1  0  0  0
 49116  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 68  1  0  0  0
 52 53  1  0  0  0
 52117  1  0  0  0
 53 67  1  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 54 59  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55119  1  0  0  0
 56 57  2  0  0  0
 56120  1  0  0  0
 57 58  1  0  0  0
 57121  1  0  0  0
 58 59  2  0  0  0
 58122  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
 60123  1  0  0  0
 60124  1  0  0  0
 61 62  1  0  0  0
 61125  1  0  0  0
 61126  1  0  0  0
 62 63  2  0  0  0
 62 67  1  0  0  0
 63 64  1  0  0  0
 63127  1  0  0  0
 64 65  2  0  0  0
 64128  1  0  0  0
 65 66  1  0  0  0
 65129  1  0  0  0
 66 67  2  0  0  0
 66130  1  0  0  0
 68 69  1  0  0  0
 68131  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71132  1  0  0  0
 71133  1  0  0  0
 71134  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL408616

>  <PubChem CID>
44304700

>  <Formula>
C52H63N9O10

>  <Molecular Weight>
974.129000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H](C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C52H63N9O10/c1-6-28(3)44(49(67)59-41(52(70)71)22-33-25-54-38-19-13-12-16-35(33)38)61-50(68)45(29(4)7-2)60-48(66)40(24-42(63)64)57-47(65)39(23-34-26-53-27-55-34)58-51(69)46(56-30(5)62)43-36-17-10-8-14-31(36)20-21-32-15-9-11-18-37(32)43/h8-19,25-29,39-41,43-46,54H,6-7,20-24H2,1-5H3,(H,53,55)(H,56,62)(H,57,65)(H,58,69)(H,59,67)(H,60,66)(H,61,68)(H,63,64)(H,70,71)/t28-,29-,39-,40-,41-,44-,45-,46+/m0/s1

>  <InChI Key>
CEXDVGGVBCSCAX-BWDJFZLOSA-N

