
 CHEMBL2372164

150154  0  0  0  0  0  0  0  0999 V2000
    0.0686    1.4561   -5.6915 C   0  0  0  0  0
    0.2985    0.7713   -4.3558 C   0  0  0  0  0
    1.1757   -0.4421   -4.6907 C   0  0  0  0  0
    1.0035   -0.6644   -6.1370 N   0  0  0  0  0
    0.0555    0.2971   -6.6724 C   0  0  0  0  0
    1.3605   -1.9032   -6.6373 C   0  0  0  0  0
    1.9591   -2.6846   -5.8849 O   0  0  0  0  0
    1.1871   -2.3314   -8.1321 C   0  0  0  0  0
   -0.0949   -1.9331   -8.8560 C   0  0  0  0  0
    0.3077   -0.8719   -9.8859 C   0  0  0  0  0
    1.7978   -0.6323   -9.6862 C   0  0  0  0  0
    2.2563   -1.8072   -8.9808 N   0  0  0  0  0
    3.5343   -2.2741   -9.2031 C   0  0  0  0  0
    4.3753   -1.5228   -9.7148 O   0  0  0  0  0
    3.8954   -3.7731   -8.9982 C   0  0  0  0  0
    3.8467   -4.3039   -7.5677 C   0  0  0  0  0
    4.6516   -5.5988   -7.3926 C   0  0  0  0  0
    4.5791   -6.1035   -5.9523 C   0  0  0  0  0
    5.2943   -7.3707   -5.8347 N   0  0  0  0  0
    6.5431   -7.3863   -5.5708 C   0  0  0  0  0
    7.4137   -6.3735   -5.3708 N   0  0  0  0  0
    7.1889   -8.5686   -5.4777 N   0  0  0  0  0
    3.1086   -4.6092   -9.9326 N   0  0  0  0  0
    2.5960   -0.2625   -4.1104 C   0  0  0  0  0
    2.8045   -0.5370   -2.9210 O   0  0  0  0  0
    3.6200    0.3311   -4.7751 N   0  0  0  0  0
    3.6577    1.0922   -6.0073 C   0  0  0  0  0
    3.7172    2.6026   -5.7222 C   0  0  0  0  0
    3.7797    3.0845   -4.5949 O   0  0  0  0  0
    3.7107    3.3774   -6.8552 N   0  0  0  0  0
    3.7368    4.8493   -6.8377 C   0  0  0  0  0
    5.0603    5.3577   -7.4476 C   0  0  0  0  0
    5.9560    6.1379   -6.5067 C   0  0  0  0  0
    6.3165    5.6461   -5.2448 C   0  0  0  0  0
    7.1665    6.3801   -4.4099 C   0  0  0  0  0
    7.6808    7.6039   -4.8320 C   0  0  0  0  0
    7.3495    8.0961   -6.0930 C   0  0  0  0  0
    6.4980    7.3658   -6.9243 C   0  0  0  0  0
    2.5405    5.2426   -7.7261 C   0  0  0  0  0
    2.3709    4.6940   -8.8237 O   0  0  0  0  0
    1.6127    6.1608   -7.3364 N   0  0  0  0  0
    1.4565    6.9199   -6.0827 C   0  0  0  0  0
    1.2642    6.0393   -4.8384 C   0  0  0  0  0
    0.2572    6.5968   -3.9872 O   0  0  0  0  0
    2.5951    7.9427   -5.9421 C   0  0  0  0  0
    3.3592    8.2110   -6.8695 O   0  0  0  0  0
    2.6651    8.5933   -4.7071 N   0  0  0  0  0
    4.0186    8.8786   -4.2461 C   0  0  0  0  0
    4.2180   10.3797   -4.4113 C   0  0  0  0  0
    2.9196   10.8580   -5.0512 C   0  0  0  0  0
    1.8862    9.8511   -4.5748 C   0  0  0  0  0
    1.3723    9.8960   -3.1017 C   0  0  0  0  0
    1.2172    8.8264   -2.4857 O   0  0  0  0  0
    0.9279   10.9793   -2.4172 N   0  0  0  0  0
    0.9157   12.4414   -2.6037 C   0  0  0  0  0
    2.3059   13.0951   -2.4983 C   0  0  0  0  0
    2.3430   14.5902   -2.7344 C   0  0  0  0  0
    2.2559   15.4779   -1.6520 C   0  0  0  0  0
    2.2366   16.8551   -1.8625 C   0  0  0  0  0
    2.3194   17.3408   -3.1696 C   0  0  0  0  0
    2.4373   16.4777   -4.2614 C   0  0  0  0  0
    2.4501   15.1007   -4.0361 C   0  0  0  0  0
    2.2723   18.7127   -3.3856 N   0  0  0  0  0
    2.2398   19.7854   -3.5637 N   0  0  0  0  0
    0.0449   12.7844   -3.8231 C   0  0  0  0  0
    0.4795   12.6924   -4.9743 O   0  0  0  0  0
   -1.2835   13.0776   -3.7070 N   0  0  0  0  0
   -2.1400   13.4405   -2.5660 C   0  0  0  0  0
   -2.2557   12.3898   -1.4555 C   0  0  0  0  0
   -3.3832   12.7274   -0.4737 C   0  0  0  0  0
   -3.5207   11.6715    0.6222 C   0  0  0  0  0
   -4.4607   12.1591    1.6228 N   0  0  0  0  0
   -5.6873   11.8189    1.5796 C   0  0  0  0  0
   -6.3548   11.0523    0.6907 N   0  0  0  0  0
   -6.5393   12.2543    2.5346 N   0  0  0  0  0
   -1.7287   14.8339   -2.0561 C   0  0  0  0  0
   -0.6609   15.0814   -1.5104 O   0  0  0  0  0
   -2.6005   15.8232   -2.3592 O   0  0  0  0  0
   -0.8593    2.0341   -5.7163 H   0  0  0  0  0
    0.8936    2.1398   -5.9130 H   0  0  0  0  0
   -0.6643    0.4244   -3.9589 H   0  0  0  0  0
    0.7369    1.4483   -3.6159 H   0  0  0  0  0
    0.7625   -1.3223   -4.1775 H   0  0  0  0  0
    0.3301    0.6227   -7.6714 H   0  0  0  0  0
   -0.9355   -0.1658   -6.6859 H   0  0  0  0  0
    1.2256   -3.4234   -8.1224 H   0  0  0  0  0
   -0.9059   -1.6148   -8.2015 H   0  0  0  0  0
   -0.4861   -2.8026   -9.4014 H   0  0  0  0  0
    0.1257   -1.2621  -10.8948 H   0  0  0  0  0
   -0.2738    0.0501   -9.7946 H   0  0  0  0  0
    2.3176   -0.4952  -10.6401 H   0  0  0  0  0
    1.9955    0.2421   -9.0592 H   0  0  0  0  0
    4.9402   -3.8525   -9.3313 H   0  0  0  0  0
    2.8176   -4.5161   -7.2683 H   0  0  0  0  0
    4.2394   -3.5413   -6.8846 H   0  0  0  0  0
    5.6973   -5.4255   -7.6735 H   0  0  0  0  0
    4.2686   -6.3748   -8.0669 H   0  0  0  0  0
    3.5324   -6.2849   -5.6803 H   0  0  0  0  0
    4.9430   -5.3483   -5.2469 H   0  0  0  0  0
    8.0894   -6.5913   -4.6472 H   0  0  0  0  0
    6.9810   -5.4749   -5.2026 H   0  0  0  0  0
    6.5692   -9.3128   -5.7851 H   0  0  0  0  0
    8.0453   -8.5768   -6.0178 H   0  0  0  0  0
    2.1158   -4.4751   -9.7663 H   0  0  0  0  0
    3.2882   -4.2845  -10.8826 H   0  0  0  0  0
    4.4162    0.4596   -4.1608 H   0  0  0  0  0
    2.8052    0.8794   -6.6456 H   0  0  0  0  0
    4.5761    0.8086   -6.5309 H   0  0  0  0  0
    3.5749    2.9462   -7.7663 H   0  0  0  0  0
    3.5931    5.2046   -5.8197 H   0  0  0  0  0
    4.8489    5.9787   -8.3282 H   0  0  0  0  0
    5.6626    4.5147   -7.8177 H   0  0  0  0  0
    5.9431    4.6843   -4.8946 H   0  0  0  0  0
    7.4315    5.9876   -3.4319 H   0  0  0  0  0
    8.3429    8.1697   -4.1837 H   0  0  0  0  0
    7.7498    9.0473   -6.4313 H   0  0  0  0  0
    6.2433    7.7707   -7.9024 H   0  0  0  0  0
    0.9200    6.3296   -8.0545 H   0  0  0  0  0
    0.5470    7.5161   -6.2375 H   0  0  0  0  0
    2.1796    5.9119   -4.2529 H   0  0  0  0  0
    0.9078    5.0443   -5.1244 H   0  0  0  0  0
    0.7093    7.2095   -3.3647 H   0  0  0  0  0
    4.7601    8.2964   -4.7885 H   0  0  0  0  0
    4.0756    8.6002   -3.1880 H   0  0  0  0  0
    4.3790   10.8414   -3.4319 H   0  0  0  0  0
    5.0863   10.6127   -5.0349 H   0  0  0  0  0
    2.7012   11.8997   -4.8630 H   0  0  0  0  0
    3.0230   10.7830   -6.1423 H   0  0  0  0  0
    1.0118    9.8287   -5.2344 H   0  0  0  0  0
    0.6325   10.6735   -1.4951 H   0  0  0  0  0
    0.3903   12.8161   -1.7268 H   0  0  0  0  0
    3.0535   12.6362   -3.1364 H   0  0  0  0  0
    2.6942   12.8960   -1.4881 H   0  0  0  0  0
    2.1572   15.0930   -0.6352 H   0  0  0  0  0
    2.1325   17.5165   -1.0040 H   0  0  0  0  0
    2.5085   16.8443   -5.2859 H   0  0  0  0  0
    2.5303   14.4222   -4.8874 H   0  0  0  0  0
   -1.6942   13.2074   -4.6255 H   0  0  0  0  0
   -3.1378   13.5327   -3.0151 H   0  0  0  0  0
   -1.3321   12.3045   -0.8789 H   0  0  0  0  0
   -2.4438   11.4061   -1.9032 H   0  0  0  0  0
   -4.3340   12.8235   -1.0115 H   0  0  0  0  0
   -3.1862   13.7011   -0.0080 H   0  0  0  0  0
   -2.5535   11.5218    1.1162 H   0  0  0  0  0
   -3.8007   10.6988    0.2038 H   0  0  0  0  0
   -7.3111   11.3550    0.5452 H   0  0  0  0  0
   -5.8790   10.8769   -0.1809 H   0  0  0  0  0
   -6.0171   12.6840    3.2942 H   0  0  0  0  0
   -7.1317   11.5155    2.8938 H   0  0  0  0  0
   -3.4321   15.5427   -2.7944 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  2 82  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 83  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 84  1  0  0  0
  5 85  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 86  1  0  0  0
  9 10  1  0  0  0
  9 87  1  0  0  0
  9 88  1  0  0  0
 10 11  1  0  0  0
 10 89  1  0  0  0
 10 90  1  0  0  0
 11 12  1  0  0  0
 11 91  1  0  0  0
 11 92  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 93  1  0  0  0
 16 17  1  0  0  0
 16 94  1  0  0  0
 16 95  1  0  0  0
 17 18  1  0  0  0
 17 96  1  0  0  0
 17 97  1  0  0  0
 18 19  1  0  0  0
 18 98  1  0  0  0
 18 99  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21100  1  0  0  0
 21101  1  0  0  0
 22102  1  0  0  0
 22103  1  0  0  0
 23104  1  0  0  0
 23105  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26106  1  0  0  0
 27 28  1  0  0  0
 27107  1  0  0  0
 27108  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30109  1  0  0  0
 31 39  1  0  0  0
 31 32  1  0  0  0
 31110  1  0  0  0
 32 33  1  0  0  0
 32111  1  0  0  0
 32112  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34113  1  0  0  0
 35 36  2  0  0  0
 35114  1  0  0  0
 36 37  1  0  0  0
 36115  1  0  0  0
 37 38  2  0  0  0
 37116  1  0  0  0
 38117  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41118  1  0  0  0
 42 45  1  0  0  0
 42 43  1  0  0  0
 42119  1  0  0  0
 43 44  1  0  0  0
 43120  1  0  0  0
 43121  1  0  0  0
 44122  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 51  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48123  1  0  0  0
 48124  1  0  0  0
 49 50  1  0  0  0
 49125  1  0  0  0
 49126  1  0  0  0
 50 51  1  0  0  0
 50127  1  0  0  0
 50128  1  0  0  0
 51 52  1  0  0  0
 51129  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54130  1  0  0  0
 55 65  1  0  0  0
 55 56  1  0  0  0
 55131  1  0  0  0
 56 57  1  0  0  0
 56132  1  0  0  0
 56133  1  0  0  0
 57 58  2  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58134  1  0  0  0
 59 60  2  0  0  0
 59135  1  0  0  0
 60 61  1  0  0  0
 60 63  1  0  0  0
 61 62  2  0  0  0
 61136  1  0  0  0
 62137  1  0  0  0
 63 64  3  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 68  1  0  0  0
 67138  1  0  0  0
 68 76  1  0  0  0
 68 69  1  0  0  0
 68139  1  0  0  0
 69 70  1  0  0  0
 69140  1  0  0  0
 69141  1  0  0  0
 70 71  1  0  0  0
 70142  1  0  0  0
 70143  1  0  0  0
 71 72  1  0  0  0
 71144  1  0  0  0
 71145  1  0  0  0
 72 73  2  0  0  0
 73 75  1  0  0  0
 73 74  1  0  0  0
 74146  1  0  0  0
 74147  1  0  0  0
 75148  1  0  0  0
 75149  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78150  1  0  0  0
M  CHG  1  63   1
M  END

>  <Chemical Name>
CHEMBL2372164

>  <PubChem CID>
73356276

>  <Formula>
C50H72N17O11+

>  <Molecular Weight>
1087.234000

>  <IUPAC Name>
4-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]benzenediazonium

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=C(C=C5)[N+]#N)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=C(C=C5)[N+]#N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C50H71N17O11/c51-32(11-4-20-57-49(52)53)45(74)67-24-8-15-39(67)47(76)66-23-6-13-37(66)43(72)59-27-40(69)60-34(25-29-9-2-1-3-10-29)41(70)63-36(28-68)46(75)65-22-7-14-38(65)44(73)62-35(26-30-16-18-31(64-56)19-17-30)42(71)61-33(48(77)78)12-5-21-58-50(54)55/h1-3,9-10,16-19,32-39,68H,4-8,11-15,20-28,51H2,(H13-,52,53,54,55,57,58,59,60,61,62,63,69,70,71,72,73,77,78)/p+1/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
BPDHQKYOEBXDEC-FDISYFBBSA-O

