
 CHEMBL1775064

128132  0  0  0  0  0  0  0  0999 V2000
    1.1329    5.7807    3.6903 C   0  0  0  0  0
    2.0011    6.6212    2.7659 C   0  0  0  0  0
    1.7515    6.2778    1.2822 C   0  0  0  0  0
    0.6477    6.3070    0.7477 O   0  0  0  0  0
    2.9168    6.1321    0.5381 N   0  0  0  0  0
    2.8286    5.7621   -0.8835 C   0  0  0  0  0
    2.2766    6.8962   -1.7835 C   0  0  0  0  0
    1.4630    6.6940   -2.6875 O   0  0  0  0  0
    2.8898    8.1317   -1.7580 N   0  0  0  0  0
    2.5348    9.0977   -0.7082 C   0  0  0  0  0
    3.7383    9.9774   -0.3335 C   0  0  0  0  0
    4.9497    9.1713    0.1489 C   0  0  0  0  0
    5.5137    9.7022    1.4538 C   0  0  0  0  0
    5.9359   10.8460    1.5647 O   0  0  0  0  0
    5.5124    8.7910    2.4827 N   0  0  0  0  0
    6.0574    9.0704    3.8186 C   0  0  0  0  0
    4.9299    8.7993    4.8313 C   0  0  0  0  0
    4.1947    7.8148    4.7018 O   0  0  0  0  0
    4.6711    9.6319    5.8745 N   0  0  0  0  0
    5.3935   10.8459    6.3188 C   0  0  0  0  0
    5.2499   11.9220    5.2304 C   0  0  0  0  0
    6.1930   12.6086    4.8547 O   0  0  0  0  0
    3.9800   12.0208    4.7131 N   0  0  0  0  0
    3.7052   12.7445    3.4748 C   0  0  0  0  0
    2.4673   12.1456    2.7774 C   0  0  0  0  0
    1.8135   12.7531    1.9366 O   0  0  0  0  0
    2.1951   10.8193    3.1075 N   0  0  0  0  0
    0.8435   10.2968    2.8905 C   0  0  0  0  0
    0.7270    8.7743    3.1518 C   0  0  0  0  0
   -0.3455    8.2379    3.4106 O   0  0  0  0  0
    1.8909    8.0755    2.9129 N   0  0  0  0  0
   -0.2356   11.0540    3.6719 C   0  0  0  0  0
    0.0425   11.0980    5.1592 C   0  0  0  0  0
    1.1287   10.8483    5.6799 O   0  0  0  0  0
   -1.0219   11.5230    5.9032 N   0  0  0  0  0
    3.6112   14.2729    3.6390 C   0  0  0  0  0
    2.4090   14.8472    4.3660 C   0  0  0  0  0
    1.8215   16.0242    3.8743 C   0  0  0  0  0
    0.7284   16.6067    4.5193 C   0  0  0  0  0
    0.2048   16.0227    5.6684 C   0  0  0  0  0
    0.7875   14.8688    6.1812 C   0  0  0  0  0
    1.8908   14.2967    5.5438 C   0  0  0  0  0
    4.7878   11.3356    7.6444 C   0  0  0  0  0
    5.4465   12.5404    8.2290 C   0  0  0  0  0
    4.8764   13.7904    8.3756 C   0  0  0  0  0
    5.8005   14.6199    8.9516 N   0  0  0  0  0
    6.9655   13.9330    9.1985 C   0  0  0  0  0
    8.1658   14.3716    9.7692 C   0  0  0  0  0
    9.2025   13.4421    9.8906 C   0  0  0  0  0
    9.0402   12.1264    9.4650 C   0  0  0  0  0
    7.8310   11.7032    8.9032 C   0  0  0  0  0
    6.7726   12.6233    8.7593 C   0  0  0  0  0
    7.2877    8.1973    4.1107 C   0  0  0  0  0
    7.0333    6.6815    4.0134 C   0  0  0  0  0
    8.2859    5.8485    4.2807 C   0  0  0  0  0
    9.2580    6.0941    3.2257 N   0  0  0  0  0
   10.4108    6.5691    3.4907 C   0  0  0  0  0
   10.9686    6.9409    4.6638 N   0  0  0  0  0
   11.2920    6.7732    2.4881 N   0  0  0  0  0
    1.3363    9.9733   -1.1702 C   0  0  0  0  0
    1.1192   11.1059   -0.7547 O   0  0  0  0  0
    0.4188    9.3738   -1.9855 N   0  0  0  0  0
    4.2236    5.3415   -1.3958 C   0  0  0  0  0
    4.2618    4.8973   -2.8381 C   0  0  0  0  0
    3.9292    3.5846   -3.1942 C   0  0  0  0  0
    3.9339    3.1954   -4.5354 C   0  0  0  0  0
    4.2605    4.1142   -5.5315 C   0  0  0  0  0
    4.5923    5.4221   -5.1884 C   0  0  0  0  0
    4.6000    5.8101   -3.8488 C   0  0  0  0  0
    1.2480    6.0934    4.7331 H   0  0  0  0  0
    1.4224    4.7257    3.6188 H   0  0  0  0  0
    0.0722    5.8285    3.4272 H   0  0  0  0  0
    3.0459    6.3841    2.9959 H   0  0  0  0  0
    3.7285    5.8027    1.0444 H   0  0  0  0  0
    2.1281    4.9204   -0.9561 H   0  0  0  0  0
    2.6938    8.5675   -2.6549 H   0  0  0  0  0
    2.1806    8.5707    0.1759 H   0  0  0  0  0
    3.4307   10.7016    0.4285 H   0  0  0  0  0
    4.0371   10.5718   -1.2073 H   0  0  0  0  0
    4.7089    8.1127    0.2652 H   0  0  0  0  0
    5.7536    9.2251   -0.5953 H   0  0  0  0  0
    5.1086    7.8752    2.3481 H   0  0  0  0  0
    6.3623   10.1154    3.8564 H   0  0  0  0  0
    3.8924    9.3120    6.4427 H   0  0  0  0  0
    6.4519   10.5814    6.4099 H   0  0  0  0  0
    3.2007   11.6505    5.2496 H   0  0  0  0  0
    4.5509   12.5471    2.8061 H   0  0  0  0  0
    2.6789   10.4533    3.9185 H   0  0  0  0  0
    0.6315   10.4212    1.8223 H   0  0  0  0  0
    2.7076    8.6296    2.6897 H   0  0  0  0  0
   -1.2202   10.6012    3.5058 H   0  0  0  0  0
   -0.2967   12.0929    3.3272 H   0  0  0  0  0
   -1.9000   11.7984    5.4807 H   0  0  0  0  0
   -0.9252   11.6042    6.9055 H   0  0  0  0  0
    3.6292   14.7000    2.6261 H   0  0  0  0  0
    4.5100   14.6496    4.1428 H   0  0  0  0  0
    2.2125   16.4976    2.9753 H   0  0  0  0  0
    0.2878   17.5164    4.1203 H   0  0  0  0  0
   -0.6492   16.4714    6.1672 H   0  0  0  0  0
    0.3909   14.4126    7.0837 H   0  0  0  0  0
    2.3318   13.4202    6.0003 H   0  0  0  0  0
    3.7176   11.5463    7.5091 H   0  0  0  0  0
    4.8317   10.5239    8.3829 H   0  0  0  0  0
    3.8960   14.1674    8.1144 H   0  0  0  0  0
    5.6543   15.5971    9.1643 H   0  0  0  0  0
    8.2954   15.3963   10.1014 H   0  0  0  0  0
   10.1505   13.7536   10.3226 H   0  0  0  0  0
    9.8605   11.4208    9.5672 H   0  0  0  0  0
    7.7187   10.6741    8.5787 H   0  0  0  0  0
    8.0738    8.4745    3.3975 H   0  0  0  0  0
    7.6669    8.4305    5.1131 H   0  0  0  0  0
    6.6446    6.4263    3.0206 H   0  0  0  0  0
    6.2745    6.3831    4.7444 H   0  0  0  0  0
    8.0126    4.7871    4.2479 H   0  0  0  0  0
    8.6512    6.0363    5.2940 H   0  0  0  0  0
   11.5752    7.7462    4.5603 H   0  0  0  0  0
   10.3199    7.0774    5.4256 H   0  0  0  0  0
   10.9403    6.3624    1.6286 H   0  0  0  0  0
   12.2145    6.4167    2.7035 H   0  0  0  0  0
    0.4231    8.3781   -2.1961 H   0  0  0  0  0
   -0.4268    9.8875   -2.1951 H   0  0  0  0  0
    4.6065    4.5222   -0.7716 H   0  0  0  0  0
    4.9422    6.1602   -1.2552 H   0  0  0  0  0
    3.6595    2.8551   -2.4344 H   0  0  0  0  0
    3.6730    2.1755   -4.8061 H   0  0  0  0  0
    4.2501    3.8131   -6.5757 H   0  0  0  0  0
    4.8362    6.1433   -5.9642 H   0  0  0  0  0
    4.8548    6.8386   -3.6026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 73  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 74  1  0  0  0
  6 63  1  0  0  0
  6  7  1  0  0  0
  6 75  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 76  1  0  0  0
 10 60  1  0  0  0
 10 11  1  0  0  0
 10 77  1  0  0  0
 11 12  1  0  0  0
 11 78  1  0  0  0
 11 79  1  0  0  0
 12 13  1  0  0  0
 12 80  1  0  0  0
 12 81  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 82  1  0  0  0
 16 53  1  0  0  0
 16 17  1  0  0  0
 16 83  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 84  1  0  0  0
 20 43  1  0  0  0
 20 21  1  0  0  0
 20 85  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 86  1  0  0  0
 24 36  1  0  0  0
 24 25  1  0  0  0
 24 87  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 88  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 89  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 90  1  0  0  0
 32 33  1  0  0  0
 32 91  1  0  0  0
 32 92  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 93  1  0  0  0
 35 94  1  0  0  0
 36 37  1  0  0  0
 36 95  1  0  0  0
 36 96  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 97  1  0  0  0
 39 40  2  0  0  0
 39 98  1  0  0  0
 40 41  1  0  0  0
 40 99  1  0  0  0
 41 42  2  0  0  0
 41100  1  0  0  0
 42101  1  0  0  0
 43 44  1  0  0  0
 43102  1  0  0  0
 43103  1  0  0  0
 44 52  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 47 52  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 49 50  2  0  0  0
 49107  1  0  0  0
 50 51  1  0  0  0
 50108  1  0  0  0
 51 52  2  0  0  0
 51109  1  0  0  0
 53 54  1  0  0  0
 53110  1  0  0  0
 53111  1  0  0  0
 54 55  1  0  0  0
 54112  1  0  0  0
 54113  1  0  0  0
 55 56  1  0  0  0
 55114  1  0  0  0
 55115  1  0  0  0
 56 57  2  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 58116  1  0  0  0
 58117  1  0  0  0
 59118  1  0  0  0
 59119  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62120  1  0  0  0
 62121  1  0  0  0
 63 64  1  0  0  0
 63122  1  0  0  0
 63123  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65124  1  0  0  0
 66 67  2  0  0  0
 66125  1  0  0  0
 67 68  1  0  0  0
 67126  1  0  0  0
 68 69  2  0  0  0
 68127  1  0  0  0
 69128  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775064

>  <PubChem CID>
54582030

>  <Formula>
C47H59N13O9

>  <Molecular Weight>
950.071000

>  <IUPAC Name>
(2S,5S,8R,11S,14S,17S,20S)-11-(2-amino-2-oxoethyl)-8,17-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)C(=O)N)CC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)C(=O)N)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C47H59N13O9/c1-26-41(64)57-34(21-27-11-4-2-5-12-27)44(67)56-32(40(49)63)18-19-39(62)55-33(17-10-20-52-47(50)51)42(65)59-36(23-29-25-53-31-16-9-8-15-30(29)31)46(69)58-35(22-28-13-6-3-7-14-28)45(68)60-37(24-38(48)61)43(66)54-26/h2-9,11-16,25-26,32-37,53H,10,17-24H2,1H3,(H2,48,61)(H2,49,63)(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,69)(H,59,65)(H,60,68)(H4,50,51,52)/t26-,32-,33-,34-,35+,36-,37-/m0/s1

>  <InChI Key>
AFDXFHGCOAOFDA-RLBQVKLDSA-N

