
 CHEMBL341884

123124  0  0  0  0  0  0  0  0999 V2000
    7.1646   -4.8520   -0.4929 C   0  0  0  0  0
    6.9727   -3.4566   -1.0742 C   0  0  0  0  0
    6.8017   -2.3457   -0.0073 C   0  0  0  0  0
    8.0304   -2.3006    0.9120 C   0  0  0  0  0
    6.5354   -0.9778   -0.6977 C   0  0  0  0  0
    5.2009   -0.9721   -1.4834 C   0  0  0  0  0
    4.2691   -1.7281   -1.2221 O   0  0  0  0  0
    5.0964    0.0614   -2.3982 N   0  0  0  0  0
    3.8329    0.3728   -3.0928 C   0  0  0  0  0
    3.3030   -0.8283   -3.9032 C   0  0  0  0  0
    2.1649   -0.5479   -4.9105 C   0  0  0  0  0
    2.5291    0.5044   -5.9564 C   0  0  0  0  0
    1.7704   -1.8537   -5.6130 C   0  0  0  0  0
    2.7833    0.9785   -2.1362 C   0  0  0  0  0
    1.6205    1.2416   -2.4048 O   0  0  0  0  0
    3.2789    1.3541   -0.9269 O   0  0  0  0  0
    6.3840    0.1313    0.2531 N   0  0  0  0  0
    7.4498    0.9285    0.6201 C   0  0  0  0  0
    8.6153    0.6473    0.3442 O   0  0  0  0  0
    7.0560    2.1583    1.4795 C   0  0  0  0  0
    6.9721    1.6789    2.9405 C   0  0  0  0  0
    6.5083    2.7359    3.9173 C   0  0  0  0  0
    5.1450    2.8946    4.2037 C   0  0  0  0  0
    4.7195    3.8599    5.1209 C   0  0  0  0  0
    5.6588    4.6768    5.7417 C   0  0  0  0  0
    7.0123    4.5413    5.4642 C   0  0  0  0  0
    7.4386    3.5653    4.5632 C   0  0  0  0  0
    5.2895    5.6285    6.6455 O   0  0  0  0  0
    8.0458    3.2200    1.3006 N   0  0  0  0  0
    8.2711    3.7288    0.0338 C   0  0  0  0  0
    7.6928    3.2823   -0.9547 O   0  0  0  0  0
    9.2965    4.8899   -0.0105 C   0  0  0  0  0
   10.6234    4.5511    0.6666 C   0  0  0  0  0
   11.3821    3.7875   -0.4103 C   0  0  0  0  0
   10.8931    4.3949   -1.7213 C   0  0  0  0  0
    9.6938    5.1441   -1.3924 N   0  0  0  0  0
    8.9031    5.9416   -2.1884 C   0  0  0  0  0
    7.9902    6.5941   -1.6570 O   0  0  0  0  0
    9.2565    6.1914   -3.6913 C   0  0  0  0  0
    9.7422    5.0418   -4.5853 C   0  0  0  0  0
   10.1560    5.5415   -5.9786 C   0  0  0  0  0
   10.7652    4.4243   -6.8231 C   0  0  0  0  0
   11.1765    5.0028   -8.0988 N   0  0  0  0  0
   11.7724    4.2468   -8.9400 C   0  0  0  0  0
   12.1071    2.9411   -8.8509 N   0  0  0  0  0
   12.1751    4.7472  -10.1275 N   0  0  0  0  0
    8.1192    6.8780   -4.3250 N   0  0  0  0  0
    6.8949    6.2669   -4.4935 C   0  0  0  0  0
    6.6778    5.1130   -4.1160 O   0  0  0  0  0
    5.8113    7.0512   -5.2702 C   0  0  0  0  0
    6.2037    8.4728   -5.6931 C   0  0  0  0  0
    5.1010    9.2189   -6.4559 C   0  0  0  0  0
    5.6163   10.5866   -6.9295 C   0  0  0  0  0
    4.6599   11.3273   -7.7689 N   0  0  0  0  0
    5.1714   12.6795   -8.0181 C   0  0  0  0  0
    4.4262   10.6559   -9.0517 C   0  0  0  0  0
    5.3856    6.2852   -6.4754 N   0  0  0  0  0
    6.1501    5.4266   -6.9435 N   0  0  0  0  0
    6.8465    4.6387   -7.3997 N   0  0  0  0  0
    7.1098   -5.6009   -1.2899 H   0  0  0  0  0
    6.3893   -5.0835    0.2440 H   0  0  0  0  0
    8.1437   -4.9584   -0.0167 H   0  0  0  0  0
    6.0890   -3.4912   -1.7204 H   0  0  0  0  0
    7.8245   -3.2221   -1.7243 H   0  0  0  0  0
    5.9357   -2.5984    0.6191 H   0  0  0  0  0
    8.9399   -2.0761    0.3444 H   0  0  0  0  0
    8.1816   -3.2540    1.4266 H   0  0  0  0  0
    7.9160   -1.5514    1.7006 H   0  0  0  0  0
    7.3523   -0.7443   -1.3925 H   0  0  0  0  0
    5.7545    0.8313   -2.2894 H   0  0  0  0  0
    4.1122    1.1800   -3.7808 H   0  0  0  0  0
    2.9412   -1.6020   -3.2169 H   0  0  0  0  0
    4.1451   -1.2736   -4.4494 H   0  0  0  0  0
    1.2791   -0.1991   -4.3685 H   0  0  0  0  0
    3.4252    0.2163   -6.5156 H   0  0  0  0  0
    2.7070    1.4806   -5.4969 H   0  0  0  0  0
    1.7110    0.6321   -6.6746 H   0  0  0  0  0
    2.6054   -2.2628   -6.1922 H   0  0  0  0  0
    0.9314   -1.6907   -6.2983 H   0  0  0  0  0
    1.4605   -2.6103   -4.8842 H   0  0  0  0  0
    2.4882    1.7582   -0.5136 H   0  0  0  0  0
    5.4405    0.4713    0.4125 H   0  0  0  0  0
    6.0903    2.5479    1.1337 H   0  0  0  0  0
    7.9506    1.3004    3.2673 H   0  0  0  0  0
    6.2947    0.8175    3.0134 H   0  0  0  0  0
    4.4034    2.2557    3.7302 H   0  0  0  0  0
    3.6604    3.9557    5.3407 H   0  0  0  0  0
    7.7346    5.1854    5.9601 H   0  0  0  0  0
    8.5054    3.4520    4.3787 H   0  0  0  0  0
    4.3289    5.5789    6.7758 H   0  0  0  0  0
    8.1754    3.8707    2.0631 H   0  0  0  0  0
    8.8284    5.7698    0.4434 H   0  0  0  0  0
   10.5343    3.9749    1.5913 H   0  0  0  0  0
   11.1648    5.4771    0.8982 H   0  0  0  0  0
   12.4676    3.8651   -0.2967 H   0  0  0  0  0
   11.1202    2.7235   -0.3706 H   0  0  0  0  0
   11.6288    5.0711   -2.1664 H   0  0  0  0  0
   10.6436    3.5887   -2.4152 H   0  0  0  0  0
   10.0559    6.9444   -3.6545 H   0  0  0  0  0
    8.9819    4.2583   -4.6753 H   0  0  0  0  0
   10.6273    4.5704   -4.1640 H   0  0  0  0  0
   10.8901    6.3508   -5.8713 H   0  0  0  0  0
    9.2977    5.9686   -6.5089 H   0  0  0  0  0
   10.0210    3.6346   -6.9781 H   0  0  0  0  0
   11.6298    3.9996   -6.2984 H   0  0  0  0  0
   11.6305    2.4413   -8.1105 H   0  0  0  0  0
   11.9976    2.4593   -9.7360 H   0  0  0  0  0
   12.0638    5.7562  -10.1302 H   0  0  0  0  0
   13.1282    4.4899  -10.3524 H   0  0  0  0  0
    8.2707    7.8309   -4.6132 H   0  0  0  0  0
    4.9474    7.1179   -4.5998 H   0  0  0  0  0
    7.0970    8.4307   -6.3305 H   0  0  0  0  0
    6.4696    9.0561   -4.8018 H   0  0  0  0  0
    4.2225    9.3506   -5.8130 H   0  0  0  0  0
    4.7917    8.6131   -7.3116 H   0  0  0  0  0
    6.5685   10.4602   -7.4613 H   0  0  0  0  0
    5.8339   11.1796   -6.0311 H   0  0  0  0  0
    5.2948   13.2250   -7.0762 H   0  0  0  0  0
    4.4624   13.2565   -8.6220 H   0  0  0  0  0
    6.1362   12.6662   -8.5389 H   0  0  0  0  0
    3.8970    9.7081   -8.9145 H   0  0  0  0  0
    5.3599   10.4604   -9.5919 H   0  0  0  0  0
    3.7811   11.2646   -9.6956 H   0  0  0  0  0
  1  2  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  2 64  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 65  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  4 68  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 69  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 70  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 10 73  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 74  1  0  0  0
 12 75  1  0  0  0
 12 76  1  0  0  0
 12 77  1  0  0  0
 13 78  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 81  1  0  0  0
 17 18  1  0  0  0
 17 82  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 83  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 21 85  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 86  1  0  0  0
 24 25  2  0  0  0
 24 87  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 88  1  0  0  0
 27 89  1  0  0  0
 28 90  1  0  0  0
 29 30  1  0  0  0
 29 91  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 33 34  1  0  0  0
 33 93  1  0  0  0
 33 94  1  0  0  0
 34 35  1  0  0  0
 34 95  1  0  0  0
 34 96  1  0  0  0
 35 36  1  0  0  0
 35 97  1  0  0  0
 35 98  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 40 41  1  0  0  0
 40100  1  0  0  0
 40101  1  0  0  0
 41 42  1  0  0  0
 41102  1  0  0  0
 41103  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 42105  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45106  1  0  0  0
 45107  1  0  0  0
 46108  1  0  0  0
 46109  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 57  1  0  0  0
 50 51  1  0  0  0
 50111  1  0  0  0
 51 52  1  0  0  0
 51112  1  0  0  0
 51113  1  0  0  0
 52 53  1  0  0  0
 52114  1  0  0  0
 52115  1  0  0  0
 53 54  1  0  0  0
 53116  1  0  0  0
 53117  1  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
 55118  1  0  0  0
 55119  1  0  0  0
 55120  1  0  0  0
 56121  1  0  0  0
 56122  1  0  0  0
 56123  1  0  0  0
 57 58  2  0  0  0
 58 59  2  0  0  0
M  RAD  1  59   2
M  CHG  2  58   1  59  -1
M  END

>  <Chemical Name>
CHEMBL341884

>  <PubChem CID>
44363980

>  <Formula>
C39H64N12O8

>  <Molecular Weight>
829.017000

>  <IUPAC Name>
(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(dimethylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN(C)C)N=[N+]=[N-]

>  <Isomeric SMILES>
CC[C@H](C)[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN(C)C)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C39H64N12O8/c1-7-24(4)32(36(56)46-30(38(58)59)21-23(2)3)47-34(54)29(22-25-14-16-26(52)17-15-25)45-35(55)31-13-10-20-51(31)37(57)28(11-8-18-43-39(40)41)44-33(53)27(48-49-42)12-9-19-50(5)6/h14-17,23-24,27-32,52H,7-13,18-22H2,1-6H3,(H,44,53)(H,45,55)(H,46,56)(H,47,54)(H,58,59)(H4,40,41,43)/t24-,27-,28+,29+,30+,31+,32+/m0/s1

>  <InChI Key>
AECQACBEPQWYDW-REXXWHOUSA-N

