
 CHEMBL3087793

176180  0  0  0  0  0  0  0  0999 V2000
    6.2572    4.7609    2.6611 C   0  0  0  0  0
    5.7240    4.4662    1.2556 C   0  0  0  0  0
    4.1987    4.3650    1.3026 C   0  0  0  0  0
    6.2364    5.5468    0.2711 C   0  0  0  0  0
    5.8270    5.3233   -1.1996 C   0  0  0  0  0
    4.4912    6.0515   -1.4778 C   0  0  0  0  0
    3.4750    5.3915   -1.7310 O   0  0  0  0  0
    4.2991    7.3952   -1.3473 N   0  0  0  0  0
    5.1438    8.5793   -1.6156 C   0  0  0  0  0
    6.5121    8.6569   -0.9278 C   0  0  0  0  0
    7.1433   10.0498   -1.0483 C   0  0  0  0  0
    8.5201   10.1092   -0.3821 C   0  0  0  0  0
    9.0296   11.4806   -0.4213 N   0  0  0  0  0
    8.6662   12.3065    0.4851 C   0  0  0  0  0
    7.8583   12.1411    1.5544 N   0  0  0  0  0
    9.0885   13.5884    0.4277 N   0  0  0  0  0
    5.2282    8.6733   -3.1470 C   0  0  0  0  0
    5.9295    7.8762   -3.7790 O   0  0  0  0  0
    4.4418    9.5215   -3.8674 N   0  0  0  0  0
    3.5028   10.5879   -3.4709 C   0  0  0  0  0
    2.2972   10.1191   -2.6415 C   0  0  0  0  0
    1.2016   11.1620   -2.5667 C   0  0  0  0  0
    0.2056   11.2321   -3.5492 C   0  0  0  0  0
   -0.7855   12.2146   -3.4809 C   0  0  0  0  0
   -0.7882   13.1376   -2.4362 C   0  0  0  0  0
    0.1972   13.0774   -1.4549 C   0  0  0  0  0
    1.1843   12.0937   -1.5179 C   0  0  0  0  0
    4.3046   11.7275   -2.8200 C   0  0  0  0  0
    4.3842   11.9066   -1.6092 O   0  0  0  0  0
    5.0372   12.4940   -3.6821 N   0  0  0  0  0
    6.8390    5.7030   -2.1892 N   0  0  0  0  0
    7.8446    5.0081   -2.7515 C   0  0  0  0  0
    8.3260    5.3946   -3.8171 O   0  0  0  0  0
    8.3968    3.9089   -2.1859 N   0  0  0  0  0
    8.1199    3.3823   -0.9460 N   0  0  0  0  0
    8.9976    3.3829    0.1087 C   0  0  0  0  0
    8.7695    2.6219    1.0552 O   0  0  0  0  0
   10.3156    4.1853    0.0672 C   0  0  0  0  0
   11.3654    3.3574   -0.7088 C   0  0  0  0  0
   12.7891    3.7816   -0.4337 C   0  0  0  0  0
   13.5081    3.2053    0.6231 C   0  0  0  0  0
   14.8053    3.6341    0.9118 C   0  0  0  0  0
   15.3957    4.6400    0.1492 C   0  0  0  0  0
   14.6944    5.2108   -0.9103 C   0  0  0  0  0
   13.3998    4.7808   -1.2046 C   0  0  0  0  0
   10.1780    5.5418   -0.4829 N   0  0  0  0  0
   10.8527    6.6759   -0.1334 C   0  0  0  0  0
   11.2019    7.4085   -1.0679 O   0  0  0  0  0
   11.0215    7.1289    1.3382 C   0  0  0  0  0
   11.7764    6.1695    2.2738 C   0  0  0  0  0
   12.4030    6.8254    3.3849 O   0  0  0  0  0
   11.7320    8.4201    1.3117 N   0  0  0  0  0
   11.4990    9.3537    2.2867 C   0  0  0  0  0
   10.4437    9.4080    2.9198 O   0  0  0  0  0
   12.6968   10.2649    2.6191 C   0  0  0  0  0
   12.6338   11.5528    1.8114 C   0  0  0  0  0
   13.7482   11.5238    0.7984 C   0  0  0  0  0
   14.9104   11.7860    1.0793 O   0  0  0  0  0
   13.4012   11.0745   -0.4395 N   0  0  0  0  0
   12.5899   10.5158    4.0706 N   0  0  0  0  0
   13.0827    9.5713    4.9505 C   0  0  0  0  0
   12.2836    8.8912    5.5998 O   0  0  0  0  0
   14.5816    9.6434    5.3262 C   0  0  0  0  0
   15.5581    9.5668    4.1512 C   0  0  0  0  0
   16.9433    9.2220    4.6117 C   0  0  0  0  0
   17.9333   10.1130    4.9732 C   0  0  0  0  0
   19.0177    9.3993    5.4092 N   0  0  0  0  0
   18.7746    8.0502    5.2952 C   0  0  0  0  0
   19.5943    6.9582    5.6044 C   0  0  0  0  0
   19.0709    5.6775    5.4058 C   0  0  0  0  0
   17.7776    5.4990    4.9212 C   0  0  0  0  0
   16.9706    6.6021    4.6167 C   0  0  0  0  0
   17.4779    7.9057    4.8018 C   0  0  0  0  0
   14.6913   10.9100    6.0745 N   0  0  0  0  0
   14.2785   11.0453    7.3762 C   0  0  0  0  0
   13.4281   11.9024    7.6251 O   0  0  0  0  0
   14.8378   10.1290    8.4821 C   0  0  0  0  0
   14.1198    8.7920    8.6045 C   0  0  0  0  0
   13.0512    8.9160    9.6634 C   0  0  0  0  0
   13.2854    9.2725   10.8142 O   0  0  0  0  0
   11.7899    8.5980    9.2606 N   0  0  0  0  0
   16.2805    9.9854    8.2778 N   0  0  0  0  0
   17.2878   10.5345    9.0259 C   0  0  0  0  0
   18.3853   10.6934    8.4791 O   0  0  0  0  0
   17.0737   10.9613   10.5009 C   0  0  0  0  0
   16.4018   12.3473   10.5985 C   0  0  0  0  0
   16.1883   12.8386   12.0128 C   0  0  0  0  0
   17.1472   13.6461   12.6379 C   0  0  0  0  0
   16.9452   14.0977   13.9432 C   0  0  0  0  0
   15.7913   13.7368   14.6283 C   0  0  0  0  0
   14.8282   12.9338   14.0277 C   0  0  0  0  0
   15.0254   12.4894   12.7186 C   0  0  0  0  0
   15.6382   14.1962   15.9032 O   0  0  0  0  0
   16.4410    9.8674   11.2750 N   0  0  0  0  0
    7.3514    4.7993    2.6646 H   0  0  0  0  0
    5.9493    3.9807    3.3656 H   0  0  0  0  0
    5.8818    5.7200    3.0342 H   0  0  0  0  0
    6.1091    3.4873    0.9521 H   0  0  0  0  0
    3.7369    5.3435    1.4708 H   0  0  0  0  0
    3.8756    3.6970    2.1086 H   0  0  0  0  0
    3.8038    3.9481    0.3723 H   0  0  0  0  0
    7.3262    5.6152    0.3511 H   0  0  0  0  0
    5.8546    6.5036    0.6360 H   0  0  0  0  0
    5.6373    4.2564   -1.3691 H   0  0  0  0  0
    3.3169    7.5699   -1.5277 H   0  0  0  0  0
    4.5606    9.4120   -1.2270 H   0  0  0  0  0
    7.2192    7.9334   -1.3328 H   0  0  0  0  0
    6.3923    8.4440    0.1389 H   0  0  0  0  0
    6.4777   10.7829   -0.5804 H   0  0  0  0  0
    7.2408   10.3359   -2.1023 H   0  0  0  0  0
    9.2187    9.4726   -0.9362 H   0  0  0  0  0
    8.4926    9.7074    0.6370 H   0  0  0  0  0
    7.6837   11.1793    1.8162 H   0  0  0  0  0
    8.1482   12.6839    2.3590 H   0  0  0  0  0
    9.5181   13.7674   -0.4744 H   0  0  0  0  0
    8.3301   14.2410    0.5911 H   0  0  0  0  0
    4.6006    9.4093   -4.8625 H   0  0  0  0  0
    3.1202   10.9792   -4.4240 H   0  0  0  0  0
    2.5755    9.8496   -1.6189 H   0  0  0  0  0
    1.8808    9.2037   -3.0824 H   0  0  0  0  0
    0.1864   10.5205   -4.3714 H   0  0  0  0  0
   -1.5600   12.2602   -4.2425 H   0  0  0  0  0
   -1.5594   13.9018   -2.3843 H   0  0  0  0  0
    0.1998   13.7954   -0.6385 H   0  0  0  0  0
    1.9459   12.0660   -0.7397 H   0  0  0  0  0
    5.0520   12.3514   -4.6821 H   0  0  0  0  0
    5.6182   13.2233   -3.2884 H   0  0  0  0  0
    6.5591    6.4378   -2.8438 H   0  0  0  0  0
    9.0705    3.4252   -2.7739 H   0  0  0  0  0
    7.3394    2.7338   -0.8798 H   0  0  0  0  0
   10.6266    4.2694    1.1057 H   0  0  0  0  0
   11.1822    3.4162   -1.7893 H   0  0  0  0  0
   11.2674    2.2928   -0.4571 H   0  0  0  0  0
   13.0632    2.4241    1.2363 H   0  0  0  0  0
   15.3559    3.1869    1.7358 H   0  0  0  0  0
   16.4039    4.9769    0.3788 H   0  0  0  0  0
   15.1551    5.9933   -1.5086 H   0  0  0  0  0
   12.8688    5.2469   -2.0334 H   0  0  0  0  0
   10.0185    5.5510   -1.4859 H   0  0  0  0  0
   10.0169    7.3045    1.7410 H   0  0  0  0  0
   12.5749    5.6623    1.7339 H   0  0  0  0  0
   11.1042    5.4166    2.6927 H   0  0  0  0  0
   11.6980    7.2225    3.9362 H   0  0  0  0  0
   12.5949    8.4387    0.7783 H   0  0  0  0  0
   13.6062    9.6928    2.4265 H   0  0  0  0  0
   12.7917   12.4391    2.4371 H   0  0  0  0  0
   11.6728   11.6838    1.3029 H   0  0  0  0  0
   12.4377   11.0420   -0.7584 H   0  0  0  0  0
   14.1202   11.1040   -1.1532 H   0  0  0  0  0
   11.5959   10.6088    4.2821 H   0  0  0  0  0
   14.7803    8.8028    5.9946 H   0  0  0  0  0
   15.5816   10.5129    3.5973 H   0  0  0  0  0
   15.2369    8.7887    3.4491 H   0  0  0  0  0
   17.9493   11.1950    4.9958 H   0  0  0  0  0
   19.8642    9.8020    5.7891 H   0  0  0  0  0
   20.5992    7.0955    5.9905 H   0  0  0  0  0
   19.6830    4.8093    5.6395 H   0  0  0  0  0
   17.3884    4.4937    4.7811 H   0  0  0  0  0
   15.9631    6.4462    4.2417 H   0  0  0  0  0
   14.3069   11.6813    5.5363 H   0  0  0  0  0
   14.6864   10.7020    9.3922 H   0  0  0  0  0
   14.8013    7.9993    8.9357 H   0  0  0  0  0
   13.6644    8.4548    7.6750 H   0  0  0  0  0
   11.5409    8.5069    8.2814 H   0  0  0  0  0
   11.0405    8.7341    9.9267 H   0  0  0  0  0
   16.5925    9.7763    7.3349 H   0  0  0  0  0
   18.0852   11.0553   10.9197 H   0  0  0  0  0
   15.4400   12.3900   10.0806 H   0  0  0  0  0
   17.0220   13.0770   10.0595 H   0  0  0  0  0
   18.0538   13.9355   12.1115 H   0  0  0  0  0
   17.6862   14.7300   14.4236 H   0  0  0  0  0
   13.9239   12.6456   14.5541 H   0  0  0  0  0
   14.2647   11.8645   12.2521 H   0  0  0  0  0
   14.7974   13.8575   16.2515 H   0  0  0  0  0
   15.4321    9.8348   11.1154 H   0  0  0  0  0
   16.5267   10.0922   12.2679 H   0  0  0  0  0
  1  2  1  0  0  0
  1 95  1  0  0  0
  1 96  1  0  0  0
  1 97  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 98  1  0  0  0
  3 99  1  0  0  0
  3100  1  0  0  0
  3101  1  0  0  0
  4  5  1  0  0  0
  4102  1  0  0  0
  4103  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5104  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8105  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9106  1  0  0  0
 10 11  1  0  0  0
 10107  1  0  0  0
 10108  1  0  0  0
 11 12  1  0  0  0
 11109  1  0  0  0
 11110  1  0  0  0
 12 13  1  0  0  0
 12111  1  0  0  0
 12112  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15113  1  0  0  0
 15114  1  0  0  0
 16115  1  0  0  0
 16116  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19117  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20118  1  0  0  0
 21 22  1  0  0  0
 21119  1  0  0  0
 21120  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23121  1  0  0  0
 24 25  2  0  0  0
 24122  1  0  0  0
 25 26  1  0  0  0
 25123  1  0  0  0
 26 27  2  0  0  0
 26124  1  0  0  0
 27125  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30126  1  0  0  0
 30127  1  0  0  0
 31 32  1  0  0  0
 31128  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34129  1  0  0  0
 35 36  1  0  0  0
 35130  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 38131  1  0  0  0
 39 40  1  0  0  0
 39132  1  0  0  0
 39133  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41134  1  0  0  0
 42 43  2  0  0  0
 42135  1  0  0  0
 43 44  1  0  0  0
 43136  1  0  0  0
 44 45  2  0  0  0
 44137  1  0  0  0
 45138  1  0  0  0
 46 47  1  0  0  0
 46139  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 52  1  0  0  0
 49 50  1  0  0  0
 49140  1  0  0  0
 50 51  1  0  0  0
 50141  1  0  0  0
 50142  1  0  0  0
 51143  1  0  0  0
 52 53  1  0  0  0
 52144  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 60  1  0  0  0
 55 56  1  0  0  0
 55145  1  0  0  0
 56 57  1  0  0  0
 56146  1  0  0  0
 56147  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59148  1  0  0  0
 59149  1  0  0  0
 60 61  1  0  0  0
 60150  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 74  1  0  0  0
 63 64  1  0  0  0
 63151  1  0  0  0
 64 65  1  0  0  0
 64152  1  0  0  0
 64153  1  0  0  0
 65 73  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66154  1  0  0  0
 67 68  1  0  0  0
 67155  1  0  0  0
 68 73  1  0  0  0
 68 69  2  0  0  0
 69 70  1  0  0  0
 69156  1  0  0  0
 70 71  2  0  0  0
 70157  1  0  0  0
 71 72  1  0  0  0
 71158  1  0  0  0
 72 73  2  0  0  0
 72159  1  0  0  0
 74 75  1  0  0  0
 74160  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 82  1  0  0  0
 77 78  1  0  0  0
 77161  1  0  0  0
 78 79  1  0  0  0
 78162  1  0  0  0
 78163  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81164  1  0  0  0
 81165  1  0  0  0
 82 83  1  0  0  0
 82166  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 94  1  0  0  0
 85 86  1  0  0  0
 85167  1  0  0  0
 86 87  1  0  0  0
 86168  1  0  0  0
 86169  1  0  0  0
 87 88  2  0  0  0
 87 92  1  0  0  0
 88 89  1  0  0  0
 88170  1  0  0  0
 89 90  2  0  0  0
 89171  1  0  0  0
 90 91  1  0  0  0
 90 93  1  0  0  0
 91 92  2  0  0  0
 91172  1  0  0  0
 92173  1  0  0  0
 93174  1  0  0  0
 94175  1  0  0  0
 94176  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3087793

>  <PubChem CID>
72711369

>  <Formula>
C62H82N18O14

>  <Molecular Weight>
1303.450000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C62H82N18O14/c1-33(2)24-44(55(88)71-42(18-11-23-69-61(67)68)54(87)72-43(52(66)85)26-34-12-5-3-6-13-34)78-62(94)80-79-60(93)45(27-35-14-7-4-8-15-35)74-59(92)49(32-81)77-58(91)48(30-51(65)84)76-56(89)46(28-37-31-70-41-17-10-9-16-39(37)41)75-57(90)47(29-50(64)83)73-53(86)40(63)25-36-19-21-38(82)22-20-36/h3-10,12-17,19-22,31,33,40,42-49,70,81-82H,11,18,23-30,32,63H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,71,88)(H,72,87)(H,73,86)(H,74,92)(H,75,90)(H,76,89)(H,77,91)(H,79,93)(H4,67,68,69)(H2,78,80,94)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

>  <InChI Key>
KOGZVVKVEHFRMQ-CVINIGLTSA-N

