
 CHEMBL3644314

142145  0  0  0  0  0  0  0  0999 V2000
    4.4181    9.2498    4.6998 C   0  0  0  0  0
    5.9099    9.0868    4.8087 C   0  0  0  0  0
    6.5267    9.3438    5.8358 O   0  0  0  0  0
    6.5101    8.6642    3.6552 N   0  0  0  0  0
    7.9596    8.5145    3.5057 C   0  0  0  0  0
    8.3797    7.0925    3.8971 C   0  0  0  0  0
    9.8913    6.8806    3.8522 C   0  0  0  0  0
   10.2866    5.4767    4.3068 C   0  0  0  0  0
   11.7291    5.3560    4.1503 N   0  0  0  0  0
   12.4934    5.1226    5.1469 C   0  0  0  0  0
   12.2183    4.9449    6.4545 N   0  0  0  0  0
   13.8231    5.0112    4.9386 N   0  0  0  0  0
    8.2288    8.8096    2.0190 C   0  0  0  0  0
    7.3832    8.5487    1.1604 O   0  0  0  0  0
    9.4495    9.3735    1.7092 N   0  0  0  0  0
    9.8128    9.5816    0.3012 C   0  0  0  0  0
   10.4522    8.3236   -0.3025 C   0  0  0  0  0
   10.4263    8.3798   -1.8200 C   0  0  0  0  0
    9.4774    8.8582   -2.4418 O   0  0  0  0  0
   11.4555    7.8233   -2.5274 N   0  0  0  0  0
   12.7146    7.3037   -2.0264 C   0  0  0  0  0
   13.7400    8.4132   -1.7782 C   0  0  0  0  0
   14.5975    8.1315   -0.5376 C   0  0  0  0  0
   15.5343    9.2936   -0.1831 C   0  0  0  0  0
   14.7891   10.5063    0.3964 C   0  0  0  0  0
   14.8272   10.5371    1.8644 N   0  0  0  0  0
   13.7368   10.2930    2.6819 C   0  0  0  0  0
   12.6927    9.7809    2.2857 O   0  0  0  0  0
   13.9434   10.7916    4.1339 C   0  0  0  0  0
   14.0687   12.2563    4.0606 N   0  0  0  0  0
   15.2590   12.9086    3.8547 C   0  0  0  0  0
   16.2598   12.3023    3.4757 O   0  0  0  0  0
   15.1595   14.4516    3.8772 C   0  0  0  0  0
   14.1275   14.8463    4.8298 N   0  0  0  0  0
   12.9094   15.4277    4.6519 C   0  0  0  0  0
   12.2764   15.6639    5.6853 O   0  0  0  0  0
   12.4206   15.9028    3.2552 C   0  0  0  0  0
   12.4412   14.8916    2.1754 N   0  0  0  0  0
   11.6041   13.7870    2.1828 C   0  0  0  0  0
   11.1034   13.3716    3.2272 O   0  0  0  0  0
   11.4352   13.0519    0.8206 C   0  0  0  0  0
   10.6398   11.8293    0.9875 N   0  0  0  0  0
   10.7743   10.7727    0.1167 C   0  0  0  0  0
   11.5181   10.8687   -0.8602 O   0  0  0  0  0
   10.8357   13.9706   -0.2761 C   0  0  0  0  0
   10.9487   13.4896   -1.6593 N   0  0  0  0  0
   11.0474   16.6011    3.4266 C   0  0  0  0  0
   10.4422   17.1711    2.1652 C   0  0  0  0  0
    9.4304   16.4670    1.4993 C   0  0  0  0  0
    8.8655   16.9681    0.3263 C   0  0  0  0  0
    9.2817   18.1973   -0.1753 C   0  0  0  0  0
   10.2626   18.9247    0.4968 C   0  0  0  0  0
   10.8478   18.4119    1.6581 C   0  0  0  0  0
   16.5238   15.0526    4.2382 C   0  0  0  0  0
   16.5229   16.5802    4.1873 C   0  0  0  0  0
   17.9032   17.1492    4.5140 C   0  0  0  0  0
   17.7980   18.6032    4.5008 N   0  0  0  0  0
   18.8461   19.2890    4.7571 C   0  0  0  0  0
   20.1006   18.8846    5.0517 N   0  0  0  0  0
   18.7856   20.6371    4.7478 N   0  0  0  0  0
   12.7757   10.3775    5.0480 C   0  0  0  0  0
   12.8960   10.9370    6.4414 C   0  0  0  0  0
   12.3982   12.1543    6.8700 C   0  0  0  0  0
   12.7324   12.3247    8.1856 N   0  0  0  0  0
   13.4188   11.2256    8.6446 C   0  0  0  0  0
   13.9378   10.9593    9.9179 C   0  0  0  0  0
   14.5730    9.7308   10.1146 C   0  0  0  0  0
   14.6870    8.8100    9.0759 C   0  0  0  0  0
   14.1734    9.0977    7.8041 C   0  0  0  0  0
   13.5247   10.3300    7.5775 C   0  0  0  0  0
   15.3546   11.8380   -0.1541 C   0  0  0  0  0
   15.9432   11.9753   -1.2207 O   0  0  0  0  0
   15.0066   12.9539    0.5568 N   0  0  0  0  0
    3.9485    8.9412    5.6378 H   0  0  0  0  0
    4.0069    8.6323    3.8958 H   0  0  0  0  0
    4.1840   10.2989    4.4997 H   0  0  0  0  0
    5.9577    8.5092    2.8152 H   0  0  0  0  0
    8.4596    9.2617    4.1318 H   0  0  0  0  0
    7.8919    6.3642    3.2355 H   0  0  0  0  0
    8.0185    6.8760    4.9113 H   0  0  0  0  0
   10.3902    7.6245    4.4852 H   0  0  0  0  0
   10.2604    7.0302    2.8314 H   0  0  0  0  0
    9.8054    4.7291    3.6650 H   0  0  0  0  0
    9.9258    5.2916    5.3227 H   0  0  0  0  0
   11.2996    5.2491    6.7476 H   0  0  0  0  0
   12.9335    5.3315    7.0580 H   0  0  0  0  0
   14.0028    4.9852    3.9382 H   0  0  0  0  0
   14.2077    4.1872    5.3835 H   0  0  0  0  0
   10.2039    9.3766    2.3912 H   0  0  0  0  0
    8.8965    9.8508   -0.2382 H   0  0  0  0  0
    9.8972    7.4237   -0.0110 H   0  0  0  0  0
   11.4695    8.2154    0.0808 H   0  0  0  0  0
   11.3584    7.9605   -3.5270 H   0  0  0  0  0
   13.0972    6.6126   -2.7857 H   0  0  0  0  0
   12.5131    6.7210   -1.1230 H   0  0  0  0  0
   14.3877    8.5101   -2.6592 H   0  0  0  0  0
   13.2391    9.3775   -1.6803 H   0  0  0  0  0
   13.9595    7.9065    0.3244 H   0  0  0  0  0
   15.2040    7.2384   -0.7300 H   0  0  0  0  0
   16.0954    9.5594   -1.0868 H   0  0  0  0  0
   16.2767    8.9371    0.5414 H   0  0  0  0  0
   13.7411   10.4955    0.0991 H   0  0  0  0  0
   15.6588   10.9415    2.3009 H   0  0  0  0  0
   14.8844   10.3738    4.5132 H   0  0  0  0  0
   13.2540   12.8052    4.3266 H   0  0  0  0  0
   14.8778   14.7763    2.8733 H   0  0  0  0  0
   14.2945   14.6054    5.8021 H   0  0  0  0  0
   13.1477   16.6614    2.9335 H   0  0  0  0  0
   12.6789   15.2688    1.2652 H   0  0  0  0  0
   12.4381   12.7439    0.5140 H   0  0  0  0  0
   10.0051   11.7511    1.7764 H   0  0  0  0  0
   11.2985   14.9604   -0.2546 H   0  0  0  0  0
    9.7694   14.1070   -0.0714 H   0  0  0  0  0
   10.7995   12.4705   -1.6707 H   0  0  0  0  0
   11.9102   13.5742   -1.9885 H   0  0  0  0  0
   11.1462   17.4225    4.1503 H   0  0  0  0  0
   10.3292   15.9073    3.8829 H   0  0  0  0  0
    9.0743   15.5155    1.8900 H   0  0  0  0  0
    8.0995   16.3982   -0.1947 H   0  0  0  0  0
    8.8320   18.5919   -1.0832 H   0  0  0  0  0
   10.5637   19.8986    0.1181 H   0  0  0  0  0
   11.5999   19.0039    2.1747 H   0  0  0  0  0
   17.2854   14.6760    3.5430 H   0  0  0  0  0
   16.8245   14.7178    5.2395 H   0  0  0  0  0
   15.7910   16.9805    4.8992 H   0  0  0  0  0
   16.2125   16.9193    3.1911 H   0  0  0  0  0
   18.6296   16.8063    3.7673 H   0  0  0  0  0
   18.2180   16.7947    5.5028 H   0  0  0  0  0
   20.1816   17.9105    5.3115 H   0  0  0  0  0
   20.5463   19.4825    5.7385 H   0  0  0  0  0
   17.8906   20.9401    4.3757 H   0  0  0  0  0
   19.5485   21.0560    4.2302 H   0  0  0  0  0
   12.7128    9.2830    5.0939 H   0  0  0  0  0
   11.8233   10.7180    4.6192 H   0  0  0  0  0
   11.8310   12.9187    6.3523 H   0  0  0  0  0
   12.4914   13.1306    8.7472 H   0  0  0  0  0
   13.8443   11.6732   10.7302 H   0  0  0  0  0
   14.9787    9.4906   11.0951 H   0  0  0  0  0
   15.1789    7.8571    9.2545 H   0  0  0  0  0
   14.2671    8.3685    7.0050 H   0  0  0  0  0
   14.6150   12.8433    1.4782 H   0  0  0  0  0
   15.4125   13.8342    0.2669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 77  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 78  1  0  0  0
  6  7  1  0  0  0
  6 79  1  0  0  0
  6 80  1  0  0  0
  7  8  1  0  0  0
  7 81  1  0  0  0
  7 82  1  0  0  0
  8  9  1  0  0  0
  8 83  1  0  0  0
  8 84  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 85  1  0  0  0
 11 86  1  0  0  0
 12 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 43  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 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 93  1  0  0  0
 21 22  1  0  0  0
 21 94  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 25  1  0  0  0
 24100  1  0  0  0
 24101  1  0  0  0
 25 71  1  0  0  0
 25 26  1  0  0  0
 25102  1  0  0  0
 26 27  1  0  0  0
 26103  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 61  1  0  0  0
 29 30  1  0  0  0
 29104  1  0  0  0
 30 31  1  0  0  0
 30105  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 54  1  0  0  0
 33 34  1  0  0  0
 33106  1  0  0  0
 34 35  1  0  0  0
 34107  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 47  1  0  0  0
 37 38  1  0  0  0
 37108  1  0  0  0
 38 39  1  0  0  0
 38109  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 45  1  0  0  0
 41 42  1  0  0  0
 41110  1  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45112  1  0  0  0
 45113  1  0  0  0
 46114  1  0  0  0
 46115  1  0  0  0
 47 48  1  0  0  0
 47116  1  0  0  0
 47117  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49118  1  0  0  0
 50 51  2  0  0  0
 50119  1  0  0  0
 51 52  1  0  0  0
 51120  1  0  0  0
 52 53  2  0  0  0
 52121  1  0  0  0
 53122  1  0  0  0
 54 55  1  0  0  0
 54123  1  0  0  0
 54124  1  0  0  0
 55 56  1  0  0  0
 55125  1  0  0  0
 55126  1  0  0  0
 56 57  1  0  0  0
 56127  1  0  0  0
 56128  1  0  0  0
 57 58  2  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 59129  1  0  0  0
 59130  1  0  0  0
 60131  1  0  0  0
 60132  1  0  0  0
 61 62  1  0  0  0
 61133  1  0  0  0
 61134  1  0  0  0
 62 70  1  0  0  0
 62 63  2  0  0  0
 63 64  1  0  0  0
 63135  1  0  0  0
 64 65  1  0  0  0
 64136  1  0  0  0
 65 70  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66137  1  0  0  0
 67 68  2  0  0  0
 67138  1  0  0  0
 68 69  1  0  0  0
 68139  1  0  0  0
 69 70  2  0  0  0
 69140  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73141  1  0  0  0
 73142  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3644314

>  <PubChem CID>
88590647

>  <Formula>
C47H69N17O9

>  <Molecular Weight>
1016.179000

>  <IUPAC Name>
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CN)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CN)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C47H69N17O9/c1-26(65)58-32(16-9-19-55-46(50)51)40(68)63-36-23-38(66)54-18-8-7-15-31(39(49)67)59-43(71)35(22-28-25-57-30-14-6-5-13-29(28)30)62-41(69)33(17-10-20-56-47(52)53)60-42(70)34(21-27-11-3-2-4-12-27)61-45(73)37(24-48)64-44(36)72/h2-6,11-14,25,31-37,57H,7-10,15-24,48H2,1H3,(H2,49,67)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,61,73)(H,62,69)(H,63,68)(H,64,72)(H4,50,51,55)(H4,52,53,56)/t31-,32-,33-,34+,35-,36-,37-/m0/s1

>  <InChI Key>
AKWRCCVKTUGZCR-SFGQYLDMSA-N

