
 CHEMBL3898758

141146  0  0  0  0  0  0  0  0999 V2000
    9.2799   -1.4248   -2.8543 C   0  0  0  0  0
   10.0099   -0.2864   -3.5056 C   0  0  0  0  0
   10.6206   -0.4359   -4.5642 O   0  0  0  0  0
    9.9886    0.9579   -2.9601 N   0  0  0  0  0
    9.3469    1.4829   -1.7459 C   0  0  0  0  0
    7.8564    1.1272   -1.6144 C   0  0  0  0  0
    7.1376    2.0729   -0.6779 C   0  0  0  0  0
    6.5483    3.2478   -1.1630 C   0  0  0  0  0
    5.9253    4.1370   -0.2860 C   0  0  0  0  0
    5.8894    3.8626    1.0799 C   0  0  0  0  0
    6.4711    2.6964    1.5713 C   0  0  0  0  0
    7.0906    1.8043    0.6972 C   0  0  0  0  0
   10.1550    1.0777   -0.4953 C   0  0  0  0  0
    9.9274    0.0413    0.1311 O   0  0  0  0  0
   11.1971    1.8581   -0.0812 N   0  0  0  0  0
   11.9738    2.8375   -0.8388 C   0  0  0  0  0
   12.0009    4.1989   -0.1385 C   0  0  0  0  0
   10.6328    4.8804   -0.1594 C   0  0  0  0  0
   10.6965    6.2739    0.4282 C   0  0  0  0  0
   10.2540    6.5425    1.5391 O   0  0  0  0  0
   11.3022    7.1947   -0.3910 N   0  0  0  0  0
   11.4151    8.5895   -0.0274 C   0  0  0  0  0
   12.2257    9.3836   -1.0480 C   0  0  0  0  0
   13.7009    8.9349   -1.1006 C   0  0  0  0  0
   14.1154    8.6023   -2.4683 N   0  0  0  0  0
   13.6652    7.4712   -3.1126 C   0  0  0  0  0
   12.8148    6.7120   -2.6402 O   0  0  0  0  0
   14.4325    7.1349   -4.4048 C   0  0  0  0  0
   15.4948    6.2256   -3.9883 N   0  0  0  0  0
   16.7503    6.6891   -3.6503 C   0  0  0  0  0
   17.0836    7.8569   -3.8356 O   0  0  0  0  0
   17.7012    5.6110   -3.0620 C   0  0  0  0  0
   17.0664    4.2749   -3.0728 N   0  0  0  0  0
   16.3345    3.7802   -2.0079 C   0  0  0  0  0
   16.2432    4.3565   -0.9289 O   0  0  0  0  0
   15.5395    2.5024   -2.3469 C   0  0  0  0  0
   14.1186    2.7537   -2.0367 N   0  0  0  0  0
   13.4131    2.2753   -0.9563 C   0  0  0  0  0
   13.8474    1.4533   -0.1525 O   0  0  0  0  0
   16.2470    1.2840   -1.7335 C   0  0  0  0  0
   15.7585   -0.0022   -2.3082 C   0  0  0  0  0
   16.1844   -0.7681   -3.3710 C   0  0  0  0  0
   15.3830   -1.8663   -3.5328 N   0  0  0  0  0
   14.4883   -1.7902   -2.5739 C   0  0  0  0  0
   14.6892   -0.6918   -1.7897 N   0  0  0  0  0
   18.9866    5.6233   -3.9073 C   0  0  0  0  0
   20.1387    4.8896   -3.2643 C   0  0  0  0  0
   20.4108    3.5526   -3.5811 C   0  0  0  0  0
   21.4952    2.8965   -2.9961 C   0  0  0  0  0
   22.3148    3.5692   -2.0915 C   0  0  0  0  0
   22.0487    4.8974   -1.7654 C   0  0  0  0  0
   20.9634    5.5542   -2.3456 C   0  0  0  0  0
   13.5072    6.4474   -5.4144 C   0  0  0  0  0
   14.2350    6.1214   -6.7204 C   0  0  0  0  0
   13.2970    5.4921   -7.7474 C   0  0  0  0  0
   14.0565    5.1583   -8.9455 N   0  0  0  0  0
   14.6059    4.0129   -9.0689 C   0  0  0  0  0
   15.3328    3.7383  -10.1732 N   0  0  0  0  0
   14.6171    2.9466   -8.2373 N   0  0  0  0  0
   14.5968   10.0848   -0.6048 C   0  0  0  0  0
   14.6150   11.1731   -1.1908 O   0  0  0  0  0
   15.4485    9.9424    0.4459 N   0  0  0  0  0
   15.8333    8.7821    1.2669 C   0  0  0  0  0
   14.6816    8.1391    2.0527 C   0  0  0  0  0
   15.1365    7.4235    3.2910 C   0  0  0  0  0
   15.3521    6.0641    3.4140 C   0  0  0  0  0
   15.7516    5.8046    4.6966 N   0  0  0  0  0
   15.8055    6.9718    5.4214 C   0  0  0  0  0
   16.1534    7.1838    6.7608 C   0  0  0  0  0
   16.0956    8.4932    7.2458 C   0  0  0  0  0
   15.7074    9.5465    6.4218 C   0  0  0  0  0
   15.3672    9.3177    5.0831 C   0  0  0  0  0
   15.4156    8.0054    4.5691 C   0  0  0  0  0
   16.6172    7.7587    0.4234 C   0  0  0  0  0
   16.4383    7.5942   -0.7800 O   0  0  0  0  0
   17.5427    7.0067    1.0866 N   0  0  0  0  0
    9.6200   -2.3670   -3.2956 H   0  0  0  0  0
    8.2072   -1.3298   -3.0373 H   0  0  0  0  0
    9.4856   -1.4724   -1.7858 H   0  0  0  0  0
   10.5010    1.6144   -3.5337 H   0  0  0  0  0
    9.4163    2.5724   -1.8496 H   0  0  0  0  0
    7.7087    0.1036   -1.2530 H   0  0  0  0  0
    7.3710    1.1720   -2.5982 H   0  0  0  0  0
    6.5663    3.4794   -2.2255 H   0  0  0  0  0
    5.4667    5.0463   -0.6662 H   0  0  0  0  0
    5.4082    4.5578    1.7632 H   0  0  0  0  0
    6.4453    2.4818    2.6365 H   0  0  0  0  0
    7.5415    0.8984    1.1005 H   0  0  0  0  0
   11.6848    1.4461    0.7114 H   0  0  0  0  0
   11.5710    2.9356   -1.8504 H   0  0  0  0  0
   12.3335    4.0846    0.9020 H   0  0  0  0  0
   12.7467    4.8443   -0.6176 H   0  0  0  0  0
   10.2533    4.9560   -1.1857 H   0  0  0  0  0
    9.8974    4.3026    0.4119 H   0  0  0  0  0
   11.6510    6.9016   -1.3059 H   0  0  0  0  0
   10.3981    8.9931    0.0350 H   0  0  0  0  0
   11.8555    8.6600    0.9726 H   0  0  0  0  0
   12.1488   10.4440   -0.7778 H   0  0  0  0  0
   11.7505    9.2838   -2.0322 H   0  0  0  0  0
   13.8612    8.0337   -0.5135 H   0  0  0  0  0
   15.0413    8.9346   -2.7427 H   0  0  0  0  0
   14.8534    8.0496   -4.8364 H   0  0  0  0  0
   15.2060    5.3997   -3.4870 H   0  0  0  0  0
   17.9110    5.8886   -2.0241 H   0  0  0  0  0
   17.0208    3.8119   -3.9724 H   0  0  0  0  0
   15.5421    2.3901   -3.4393 H   0  0  0  0  0
   13.7006    3.5297   -2.5341 H   0  0  0  0  0
   16.1718    1.2787   -0.6408 H   0  0  0  0  0
   17.3235    1.3553   -1.9421 H   0  0  0  0  0
   17.0193   -0.5859   -4.0350 H   0  0  0  0  0
   13.6834   -2.4915   -2.3978 H   0  0  0  0  0
   14.1367   -0.4092   -0.9862 H   0  0  0  0  0
   19.3130    6.6535   -4.1025 H   0  0  0  0  0
   18.7899    5.1944   -4.8997 H   0  0  0  0  0
   19.7927    3.0155   -4.2957 H   0  0  0  0  0
   21.7084    1.8619   -3.2530 H   0  0  0  0  0
   23.1653    3.0604   -1.6451 H   0  0  0  0  0
   22.6917    5.4251   -1.0661 H   0  0  0  0  0
   20.7748    6.5953   -2.0896 H   0  0  0  0  0
   13.0986    5.5206   -4.9903 H   0  0  0  0  0
   12.6512    7.1014   -5.6231 H   0  0  0  0  0
   15.0684    5.4372   -6.5201 H   0  0  0  0  0
   14.6744    7.0353   -7.1396 H   0  0  0  0  0
   12.7664    4.6304   -7.3286 H   0  0  0  0  0
   12.5216    6.2152   -8.0258 H   0  0  0  0  0
   15.4510    4.5837  -10.7247 H   0  0  0  0  0
   16.2316    3.3250   -9.9588 H   0  0  0  0  0
   13.8714    2.9437   -7.5551 H   0  0  0  0  0
   14.6184    2.0719   -8.7519 H   0  0  0  0  0
   16.0239   10.7699    0.5550 H   0  0  0  0  0
   16.5534    9.2075    1.9798 H   0  0  0  0  0
   14.1349    7.4205    1.4333 H   0  0  0  0  0
   13.9588    8.9110    2.3462 H   0  0  0  0  0
   15.2467    5.2577    2.6978 H   0  0  0  0  0
   15.9628    4.8885    5.0690 H   0  0  0  0  0
   16.4475    6.3644    7.4086 H   0  0  0  0  0
   16.3503    8.6900    8.2850 H   0  0  0  0  0
   15.6602   10.5560    6.8230 H   0  0  0  0  0
   15.0560   10.1481    4.4564 H   0  0  0  0  0
   17.5683    6.9567    2.0976 H   0  0  0  0  0
   17.9529    6.2369    0.5712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 80  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 81  1  0  0  0
  6  7  1  0  0  0
  6 82  1  0  0  0
  6 83  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 84  1  0  0  0
  9 10  2  0  0  0
  9 85  1  0  0  0
 10 11  1  0  0  0
 10 86  1  0  0  0
 11 12  2  0  0  0
 11 87  1  0  0  0
 12 88  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 89  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 90  1  0  0  0
 17 18  1  0  0  0
 17 91  1  0  0  0
 17 92  1  0  0  0
 18 19  1  0  0  0
 18 93  1  0  0  0
 18 94  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 95  1  0  0  0
 22 23  1  0  0  0
 22 96  1  0  0  0
 22 97  1  0  0  0
 23 24  1  0  0  0
 23 98  1  0  0  0
 23 99  1  0  0  0
 24 60  1  0  0  0
 24 25  1  0  0  0
 24100  1  0  0  0
 25 26  1  0  0  0
 25101  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 53  1  0  0  0
 28 29  1  0  0  0
 28102  1  0  0  0
 29 30  1  0  0  0
 29103  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 46  1  0  0  0
 32 33  1  0  0  0
 32104  1  0  0  0
 33 34  1  0  0  0
 33105  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 36106  1  0  0  0
 37 38  1  0  0  0
 37107  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40108  1  0  0  0
 40109  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
 42110  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44111  1  0  0  0
 45112  1  0  0  0
 46 47  1  0  0  0
 46113  1  0  0  0
 46114  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48115  1  0  0  0
 49 50  2  0  0  0
 49116  1  0  0  0
 50 51  1  0  0  0
 50117  1  0  0  0
 51 52  2  0  0  0
 51118  1  0  0  0
 52119  1  0  0  0
 53 54  1  0  0  0
 53120  1  0  0  0
 53121  1  0  0  0
 54 55  1  0  0  0
 54122  1  0  0  0
 54123  1  0  0  0
 55 56  1  0  0  0
 55124  1  0  0  0
 55125  1  0  0  0
 56 57  2  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 58126  1  0  0  0
 58127  1  0  0  0
 59128  1  0  0  0
 59129  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62130  1  0  0  0
 63 74  1  0  0  0
 63 64  1  0  0  0
 63131  1  0  0  0
 64 65  1  0  0  0
 64132  1  0  0  0
 64133  1  0  0  0
 65 73  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66134  1  0  0  0
 67 68  1  0  0  0
 67135  1  0  0  0
 68 73  1  0  0  0
 68 69  2  0  0  0
 69 70  1  0  0  0
 69136  1  0  0  0
 70 71  2  0  0  0
 70137  1  0  0  0
 71 72  1  0  0  0
 71138  1  0  0  0
 72 73  2  0  0  0
 72139  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76140  1  0  0  0
 76141  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3898758

>  <PubChem CID>
88944368

>  <Formula>
C52H65N15O9

>  <Molecular Weight>
1044.188000

>  <IUPAC Name>
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCC(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C52H65N15O9/c1-30(68)61-41(23-31-11-4-2-5-12-31)49(74)63-38-18-19-44(69)57-22-20-39(48(73)65-40(45(53)70)25-33-27-59-36-16-9-8-15-35(33)36)64-46(71)37(17-10-21-58-52(54)55)62-50(75)42(24-32-13-6-3-7-14-32)66-51(76)43(67-47(38)72)26-34-28-56-29-60-34/h2-9,11-16,27-29,37-43,59H,10,17-26H2,1H3,(H2,53,70)(H,56,60)(H,57,69)(H,61,68)(H,62,75)(H,63,74)(H,64,71)(H,65,73)(H,66,76)(H,67,72)(H4,54,55,58)/t37-,38-,39-,40-,41-,42+,43-/m0/s1

>  <InChI Key>
AXBBCWVVFWOKFH-OKXJKXJKSA-N

