
 SCHEMBL8369982

154158  0  0  0  0  0  0  0  0999 V2000
    7.2472    9.0122    5.0630 C   0  0  0  0  0
    8.7392    8.9409    5.2143 C   0  0  0  0  0
    9.2981    9.3052    6.2475 O   0  0  0  0  0
    9.4949    8.4403    4.2041 N   0  0  0  0  0
    9.0986    7.8383    2.9281 C   0  0  0  0  0
    8.1169    6.6638    3.0823 C   0  0  0  0  0
    8.3657    5.5536    2.0497 C   0  0  0  0  0
    7.4828    4.3331    2.3113 C   0  0  0  0  0
    7.7643    3.2885    1.3289 N   0  0  0  0  0
    8.6623    2.4119    1.5685 C   0  0  0  0  0
    9.4910    2.2720    2.6268 N   0  0  0  0  0
    8.8896    1.4204    0.6792 N   0  0  0  0  0
    8.6774    8.9037    1.8817 C   0  0  0  0  0
    7.8421    8.7058    1.0039 O   0  0  0  0  0
    9.5155   10.0184    1.8405 N   0  0  0  0  0
   10.1931   10.2975    0.5612 C   0  0  0  0  0
   11.3652    9.3352    0.3183 C   0  0  0  0  0
   11.0323    7.9323   -0.2043 C   0  0  0  0  0
   12.0636    6.9752    0.3644 C   0  0  0  0  0
   11.8123    6.1996    1.2806 O   0  0  0  0  0
   13.3285    7.1715   -0.1426 N   0  0  0  0  0
   14.4901    6.7101    0.5893 C   0  0  0  0  0
   15.7976    7.1444   -0.0654 C   0  0  0  0  0
   15.9947    8.6645   -0.1726 C   0  0  0  0  0
   16.5448    9.3752    1.0702 C   0  0  0  0  0
   15.6984    9.3257    2.2624 N   0  0  0  0  0
   14.6697   10.2392    2.3740 C   0  0  0  0  0
   13.9775   10.5640    1.4098 O   0  0  0  0  0
   14.5310   10.9023    3.7615 C   0  0  0  0  0
   14.5251   12.3651    3.5852 N   0  0  0  0  0
   15.6641   12.9836    3.1038 C   0  0  0  0  0
   16.5505   12.3631    2.5203 O   0  0  0  0  0
   15.7156   14.5157    3.3092 C   0  0  0  0  0
   14.7514   14.9434    4.3293 N   0  0  0  0  0
   13.6081   15.6796    4.1882 C   0  0  0  0  0
   13.2402   16.2894    5.1939 O   0  0  0  0  0
   12.9151   15.8446    2.8141 C   0  0  0  0  0
   12.8058   14.5805    2.0670 N   0  0  0  0  0
   12.5402   14.6038    0.7081 C   0  0  0  0  0
   12.4756   15.6729    0.1013 O   0  0  0  0  0
   12.6101   13.2370   -0.0037 C   0  0  0  0  0
   11.9573   12.1079    0.6864 N   0  0  0  0  0
   10.6247   11.8060    0.4999 C   0  0  0  0  0
    9.7925   12.6990    0.3406 O   0  0  0  0  0
   12.2271   13.3482   -1.4994 C   0  0  0  0  0
   13.3702   13.3087   -2.3699 O   0  0  0  0  0
   14.0530   14.5590   -2.4917 C   0  0  0  0  0
   15.3608   14.5320   -1.7393 C   0  0  0  0  0
   16.2746   13.4878   -1.9447 C   0  0  0  0  0
   17.5077   13.4835   -1.2916 C   0  0  0  0  0
   17.8427   14.5242   -0.4280 C   0  0  0  0  0
   16.9462   15.5704   -0.2189 C   0  0  0  0  0
   15.7111   15.5750   -0.8708 C   0  0  0  0  0
   11.5193   16.5090    2.9694 C   0  0  0  0  0
   11.5399   18.0169    3.1475 C   0  0  0  0  0
   12.0905   18.8063    2.1185 C   0  0  0  0  0
   12.1249   20.1995    2.2134 C   0  0  0  0  0
   11.5975   20.8342    3.3326 C   0  0  0  0  0
   11.0255   20.0741    4.3503 C   0  0  0  0  0
   10.9876   18.6770    4.2589 C   0  0  0  0  0
   10.1998   17.8397    5.5484 Cl  0  0  0  0  0
   17.1586   14.8397    3.7420 C   0  0  0  0  0
   17.4333   16.3110    4.0462 C   0  0  0  0  0
   18.8885   16.4881    4.4862 C   0  0  0  0  0
   19.1359   17.8757    4.8547 N   0  0  0  0  0
   18.9609   18.2606    6.0586 C   0  0  0  0  0
   19.1964   19.5492    6.3873 N   0  0  0  0  0
   18.5393   17.5851    7.1506 N   0  0  0  0  0
   13.2587   10.4098    4.4702 C   0  0  0  0  0
   13.1778   10.9684    5.8639 C   0  0  0  0  0
   13.8534   10.4968    6.9732 C   0  0  0  0  0
   13.6116   11.3474    8.0190 N   0  0  0  0  0
   12.8093   12.3856    7.6107 C   0  0  0  0  0
   12.3669   13.5109    8.3162 C   0  0  0  0  0
   11.5174   14.3964    7.6506 C   0  0  0  0  0
   11.1104   14.1489    6.3430 C   0  0  0  0  0
   11.5778   13.0311    5.6437 C   0  0  0  0  0
   12.4586   12.1359    6.2837 C   0  0  0  0  0
   17.9475    8.8849    1.4770 C   0  0  0  0  0
   18.1865    8.3961    2.5803 O   0  0  0  0  0
   18.9377    9.0324    0.5512 N   0  0  0  0  0
    6.9461    9.1545    4.0246 H   0  0  0  0  0
    6.8761    9.8700    5.6317 H   0  0  0  0  0
    6.8003    8.0973    5.4602 H   0  0  0  0  0
   10.4837    8.4397    4.4205 H   0  0  0  0  0
   10.0427    7.4326    2.5522 H   0  0  0  0  0
    7.0802    7.0081    2.9935 H   0  0  0  0  0
    8.2248    6.2250    4.0825 H   0  0  0  0  0
    9.4175    5.2484    2.0863 H   0  0  0  0  0
    8.1825    5.9310    1.0367 H   0  0  0  0  0
    6.4285    4.6159    2.2107 H   0  0  0  0  0
    7.6005    3.9703    3.3394 H   0  0  0  0  0
    9.5761    3.1082    3.1904 H   0  0  0  0  0
   10.4094    1.9513    2.3408 H   0  0  0  0  0
    8.1687    1.4336   -0.0359 H   0  0  0  0  0
    8.9353    0.5115    1.1228 H   0  0  0  0  0
    8.9502   10.8315    2.0645 H   0  0  0  0  0
    9.4691   10.1710   -0.2545 H   0  0  0  0  0
   12.0553    9.7746   -0.4132 H   0  0  0  0  0
   11.9151    9.2423    1.2632 H   0  0  0  0  0
   10.0424    7.5796    0.0870 H   0  0  0  0  0
   11.0698    7.9059   -1.2992 H   0  0  0  0  0
   13.4487    7.8908   -0.8431 H   0  0  0  0  0
   14.4172    7.0742    1.6188 H   0  0  0  0  0
   14.4390    5.6161    0.6301 H   0  0  0  0  0
   16.6392    6.6884    0.4672 H   0  0  0  0  0
   15.8168    6.7343   -1.0838 H   0  0  0  0  0
   16.7018    8.8353   -0.9952 H   0  0  0  0  0
   15.0673    9.1523   -0.4890 H   0  0  0  0  0
   16.6640   10.4358    0.8116 H   0  0  0  0  0
   16.2389    9.1383    3.1046 H   0  0  0  0  0
   15.4161   10.6642    4.3655 H   0  0  0  0  0
   14.0785   12.9032    4.3242 H   0  0  0  0  0
   15.4828   15.0008    2.3584 H   0  0  0  0  0
   15.0758   14.9621    5.2913 H   0  0  0  0  0
   13.5751   16.4939    2.2254 H   0  0  0  0  0
   12.7522   13.6908    2.5519 H   0  0  0  0  0
   13.6756   12.9743    0.0465 H   0  0  0  0  0
   12.6074   11.3572    0.9225 H   0  0  0  0  0
   11.6045   14.2210   -1.7274 H   0  0  0  0  0
   11.6395   12.4739   -1.7993 H   0  0  0  0  0
   13.4213   15.4030   -2.1972 H   0  0  0  0  0
   14.2818   14.7011   -3.5543 H   0  0  0  0  0
   16.0239   12.6783   -2.6274 H   0  0  0  0  0
   18.2117   12.6756   -1.4670 H   0  0  0  0  0
   18.8062   14.5250    0.0752 H   0  0  0  0  0
   17.2131   16.3890    0.4449 H   0  0  0  0  0
   15.0249   16.4031   -0.7018 H   0  0  0  0  0
   10.9800   16.0114    3.7803 H   0  0  0  0  0
   10.9025   16.3203    2.0807 H   0  0  0  0  0
   12.4842   18.3361    1.2177 H   0  0  0  0  0
   12.5551   20.7877    1.4067 H   0  0  0  0  0
   11.6179   21.9180    3.4083 H   0  0  0  0  0
   10.5982   20.5767    5.2146 H   0  0  0  0  0
   17.8540   14.5103    2.9586 H   0  0  0  0  0
   17.4036   14.2456    4.6339 H   0  0  0  0  0
   17.2357   16.9231    3.1584 H   0  0  0  0  0
   16.7640   16.6678    4.8368 H   0  0  0  0  0
   19.5551   16.2345    3.6532 H   0  0  0  0  0
   19.1492   15.7915    5.2912 H   0  0  0  0  0
   18.4349   19.9544    6.9179 H   0  0  0  0  0
   19.3672   20.0889    5.5440 H   0  0  0  0  0
   18.9935   17.8998    8.0003 H   0  0  0  0  0
   18.5650   16.5784    7.0732 H   0  0  0  0  0
   13.2543    9.3137    4.5169 H   0  0  0  0  0
   12.3673   10.6989    3.8990 H   0  0  0  0  0
   14.4987    9.6388    7.1074 H   0  0  0  0  0
   13.9791   11.2455    8.9550 H   0  0  0  0  0
   12.6678   13.6985    9.3415 H   0  0  0  0  0
   11.1648   15.2917    8.1588 H   0  0  0  0  0
   10.4341   14.8459    5.8557 H   0  0  0  0  0
   11.2533   12.8635    4.6220 H   0  0  0  0  0
   18.8421    9.6641   -0.2327 H   0  0  0  0  0
   19.8761    8.7986    0.8514 H   0  0  0  0  0
  1  2  1  0  0  0
  1 82  1  0  0  0
  1 83  1  0  0  0
  1 84  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 85  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 86  1  0  0  0
  6  7  1  0  0  0
  6 87  1  0  0  0
  6 88  1  0  0  0
  7  8  1  0  0  0
  7 89  1  0  0  0
  7 90  1  0  0  0
  8  9  1  0  0  0
  8 91  1  0  0  0
  8 92  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 93  1  0  0  0
 11 94  1  0  0  0
 12 95  1  0  0  0
 12 96  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 97  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 98  1  0  0  0
 17 18  1  0  0  0
 17 99  1  0  0  0
 17100  1  0  0  0
 18 19  1  0  0  0
 18101  1  0  0  0
 18102  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21103  1  0  0  0
 22 23  1  0  0  0
 22104  1  0  0  0
 22105  1  0  0  0
 23 24  1  0  0  0
 23106  1  0  0  0
 23107  1  0  0  0
 24 25  1  0  0  0
 24108  1  0  0  0
 24109  1  0  0  0
 25 79  1  0  0  0
 25 26  1  0  0  0
 25110  1  0  0  0
 26 27  1  0  0  0
 26111  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 69  1  0  0  0
 29 30  1  0  0  0
 29112  1  0  0  0
 30 31  1  0  0  0
 30113  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
 33 34  1  0  0  0
 33114  1  0  0  0
 34 35  1  0  0  0
 34115  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 54  1  0  0  0
 37 38  1  0  0  0
 37116  1  0  0  0
 38 39  1  0  0  0
 38117  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
 41118  1  0  0  0
 42 43  1  0  0  0
 42119  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45120  1  0  0  0
 45121  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47122  1  0  0  0
 47123  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49124  1  0  0  0
 50 51  2  0  0  0
 50125  1  0  0  0
 51 52  1  0  0  0
 51126  1  0  0  0
 52 53  2  0  0  0
 52127  1  0  0  0
 53128  1  0  0  0
 54 55  1  0  0  0
 54129  1  0  0  0
 54130  1  0  0  0
 55 56  2  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56131  1  0  0  0
 57 58  2  0  0  0
 57132  1  0  0  0
 58 59  1  0  0  0
 58133  1  0  0  0
 59 60  2  0  0  0
 59134  1  0  0  0
 60 61  1  0  0  0
 62 63  1  0  0  0
 62135  1  0  0  0
 62136  1  0  0  0
 63 64  1  0  0  0
 63137  1  0  0  0
 63138  1  0  0  0
 64 65  1  0  0  0
 64139  1  0  0  0
 64140  1  0  0  0
 65 66  2  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 67141  1  0  0  0
 67142  1  0  0  0
 68143  1  0  0  0
 68144  1  0  0  0
 69 70  1  0  0  0
 69145  1  0  0  0
 69146  1  0  0  0
 70 78  1  0  0  0
 70 71  2  0  0  0
 71 72  1  0  0  0
 71147  1  0  0  0
 72 73  1  0  0  0
 72148  1  0  0  0
 73 78  1  0  0  0
 73 74  2  0  0  0
 74 75  1  0  0  0
 74149  1  0  0  0
 75 76  2  0  0  0
 75150  1  0  0  0
 76 77  1  0  0  0
 76151  1  0  0  0
 77 78  2  0  0  0
 77152  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81153  1  0  0  0
 81154  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL8369982

>  <PubChem CID>
88287611

>  <Formula>
C54H73ClN16O10

>  <Molecular Weight>
1141.730000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3Cl)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3Cl)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C54H73ClN16O10/c1-31(72)65-39(19-10-24-62-53(57)58)47(75)68-41-21-22-45(73)61-23-9-18-38(46(56)74)66-50(78)43(27-34-28-64-37-17-8-6-15-35(34)37)69-48(76)40(20-11-25-63-54(59)60)67-51(79)42(26-33-14-5-7-16-36(33)55)70-52(80)44(71-49(41)77)30-81-29-32-12-3-2-4-13-32/h2-8,12-17,28,38-44,64H,9-11,18-27,29-30H2,1H3,(H2,56,74)(H,61,73)(H,65,72)(H,66,78)(H,67,79)(H,68,75)(H,69,76)(H,70,80)(H,71,77)(H4,57,58,62)(H4,59,60,63)/t38-,39-,40-,41-,42+,43-,44-/m0/s1

>  <InChI Key>
ANTVHWLGFDSXEN-RVZUTEJSSA-N

