
 CHEMBL3087929

181184  0  0  0  0  0  0  0  0999 V2000
    4.2674    9.9520    2.8029 C   0  0  0  0  0
    4.7062    8.5406    2.3975 C   0  0  0  0  0
    3.4749    7.6332    2.3427 C   0  0  0  0  0
    5.4713    8.5959    1.0539 C   0  0  0  0  0
    5.9935    7.2308    0.5604 C   0  0  0  0  0
    5.0875    6.6126   -0.5164 C   0  0  0  0  0
    4.3937    5.6300   -0.2195 O   0  0  0  0  0
    4.9086    7.0869   -1.7720 N   0  0  0  0  0
    5.5962    8.0315   -2.6661 C   0  0  0  0  0
    5.7552    9.4619   -2.1376 C   0  0  0  0  0
    6.1566   10.4350   -3.2553 C   0  0  0  0  0
    6.2857   11.8680   -2.7384 C   0  0  0  0  0
    6.4262   12.7997   -3.8445 N   0  0  0  0  0
    5.4374   13.1127   -4.7273 C   0  0  0  0  0
    4.1667   13.2138   -4.6615 N   0  0  0  0  0
    3.4603   13.0424   -3.4113 C   0  0  0  0  0
    6.0050   13.3912   -5.9286 N   0  0  0  0  0
    6.9289    7.4221   -3.1300 C   0  0  0  0  0
    7.9742    7.6586   -2.5151 O   0  0  0  0  0
    6.9996    6.5462   -4.1718 N   0  0  0  0  0
    6.0526    6.2339   -5.2573 C   0  0  0  0  0
    4.7070    5.6413   -4.8197 C   0  0  0  0  0
    4.0088    4.9352   -5.9623 C   0  0  0  0  0
    4.2644    3.5836   -6.2283 C   0  0  0  0  0
    3.6462    2.9480   -7.3067 C   0  0  0  0  0
    2.7705    3.6558   -8.1283 C   0  0  0  0  0
    2.5082    4.9994   -7.8710 C   0  0  0  0  0
    3.1235    5.6370   -6.7935 C   0  0  0  0  0
    5.8943    7.4874   -6.1356 C   0  0  0  0  0
    5.0391    8.3471   -5.9458 O   0  0  0  0  0
    6.8719    7.6872   -7.0687 N   0  0  0  0  0
    7.3999    7.2636    0.1550 N   0  0  0  0  0
    8.4223    7.0625    1.0386 C   0  0  0  0  0
    9.3829    7.8265    1.0950 O   0  0  0  0  0
    8.3428    5.9407    1.8312 N   0  0  0  0  0
    7.8927    4.7311    1.2499 N   0  0  0  0  0
    8.7338    3.8191    0.6504 C   0  0  0  0  0
    8.2732    3.0870   -0.2299 O   0  0  0  0  0
   10.2009    3.7041    1.1264 C   0  0  0  0  0
   10.7994    2.3865    0.5798 C   0  0  0  0  0
   12.1946    2.0855    1.0749 C   0  0  0  0  0
   12.3904    1.4232    2.2937 C   0  0  0  0  0
   13.6819    1.1508    2.7492 C   0  0  0  0  0
   14.7878    1.5389    1.9945 C   0  0  0  0  0
   14.6044    2.1994    0.7819 C   0  0  0  0  0
   13.3145    2.4707    0.3229 C   0  0  0  0  0
   10.9826    4.8533    0.6536 N   0  0  0  0  0
   11.8674    5.6377    1.3312 C   0  0  0  0  0
   12.6011    6.3921    0.6846 O   0  0  0  0  0
   11.8581    5.6801    2.8633 C   0  0  0  0  0
   13.1373    5.0731    3.4453 C   0  0  0  0  0
   12.9169    4.5945    4.7761 O   0  0  0  0  0
   11.7244    7.1002    3.2122 N   0  0  0  0  0
   11.4273    7.5269    4.4786 C   0  0  0  0  0
   11.3112    6.7278    5.4102 O   0  0  0  0  0
   11.3926    9.0604    4.6907 C   0  0  0  0  0
   10.5102    9.8001    3.6864 C   0  0  0  0  0
    9.0483    9.4489    3.8161 C   0  0  0  0  0
    8.6272    8.3856    4.2539 O   0  0  0  0  0
    8.1954   10.4076    3.3564 N   0  0  0  0  0
   11.0221    9.3171    6.0932 N   0  0  0  0  0
   11.4700   10.1607    7.0586 C   0  0  0  0  0
   11.0483    9.9801    8.2072 O   0  0  0  0  0
   12.3261   11.4184    6.7640 C   0  0  0  0  0
   13.5844   11.1419    5.9354 C   0  0  0  0  0
   14.7725   12.1038    6.1848 C   0  0  0  0  0
   15.3142   12.0898    7.6260 C   0  0  0  0  0
   16.0141   10.7804    7.9837 C   0  0  0  0  0
   17.1385   10.4639    7.0023 C   0  0  0  0  0
   16.6621   10.4890    5.5529 C   0  0  0  0  0
   15.9294   11.7885    5.2134 C   0  0  0  0  0
   11.4285   12.3986    6.1452 N   0  0  0  0  0
   10.5640   13.2035    6.8445 C   0  0  0  0  0
    9.3799   13.1989    6.5007 O   0  0  0  0  0
   11.0631   14.1065    7.9899 C   0  0  0  0  0
   11.2907   13.3608    9.2983 C   0  0  0  0  0
   10.4356   14.0032   10.3604 C   0  0  0  0  0
   10.7524   15.0331   10.9431 O   0  0  0  0  0
    9.2187   13.4269   10.5625 N   0  0  0  0  0
   12.2635   14.7880    7.5024 N   0  0  0  0  0
   12.3156   15.9345    6.7542 C   0  0  0  0  0
   13.2443   16.0262    5.9447 O   0  0  0  0  0
   11.2704   17.0670    6.9000 C   0  0  0  0  0
    9.9383   16.7329    6.2021 C   0  0  0  0  0
    9.0107   17.9181    6.0473 C   0  0  0  0  0
    9.1320   18.7775    4.9474 C   0  0  0  0  0
    8.2703   19.8665    4.8061 C   0  0  0  0  0
    7.2927   20.1029    5.7649 C   0  0  0  0  0
    7.1582   19.2652    6.8664 C   0  0  0  0  0
    8.0162   18.1721    7.0051 C   0  0  0  0  0
    6.4744   21.1790    5.5870 O   0  0  0  0  0
   11.1629   17.4831    8.3126 N   0  0  0  0  0
    5.1221   10.6317    2.8616 H   0  0  0  0  0
    3.7829    9.9408    3.7852 H   0  0  0  0  0
    3.5568   10.3690    2.0808 H   0  0  0  0  0
    5.3839    8.1605    3.1722 H   0  0  0  0  0
    2.8120    7.9128    1.5167 H   0  0  0  0  0
    2.9000    7.7004    3.2729 H   0  0  0  0  0
    3.7556    6.5840    2.2171 H   0  0  0  0  0
    6.3102    9.2939    1.1686 H   0  0  0  0  0
    4.7932    9.0345    0.3172 H   0  0  0  0  0
    5.9382    6.5487    1.4158 H   0  0  0  0  0
    4.2262    6.4991   -2.2361 H   0  0  0  0  0
    4.9325    8.1086   -3.5268 H   0  0  0  0  0
    6.4999    9.5195   -1.3402 H   0  0  0  0  0
    4.7976    9.7973   -1.7226 H   0  0  0  0  0
    5.4092   10.3885   -4.0556 H   0  0  0  0  0
    7.1118   10.1310   -3.7013 H   0  0  0  0  0
    7.1843   11.9427   -2.1144 H   0  0  0  0  0
    5.4525   12.1363   -2.0867 H   0  0  0  0  0
    7.2908   12.6247   -4.3466 H   0  0  0  0  0
    2.4440   13.4348   -3.5218 H   0  0  0  0  0
    3.9221   13.6057   -2.5945 H   0  0  0  0  0
    3.3705   11.9850   -3.1459 H   0  0  0  0  0
    6.6924   14.1307   -5.8550 H   0  0  0  0  0
    5.2650   13.6917   -6.5587 H   0  0  0  0  0
    7.9563    6.2504   -4.3276 H   0  0  0  0  0
    6.5775    5.4797   -5.8595 H   0  0  0  0  0
    4.0247    6.4038   -4.4324 H   0  0  0  0  0
    4.8593    4.9250   -4.0023 H   0  0  0  0  0
    4.9418    3.0131   -5.5964 H   0  0  0  0  0
    3.8447    1.8978   -7.5052 H   0  0  0  0  0
    2.2885    3.1594   -8.9666 H   0  0  0  0  0
    1.8226    5.5523   -8.5085 H   0  0  0  0  0
    2.9059    6.6886   -6.6098 H   0  0  0  0  0
    7.4923    6.9512   -7.3763 H   0  0  0  0  0
    6.7681    8.4972   -7.6686 H   0  0  0  0  0
    7.6597    7.9225   -0.5725 H   0  0  0  0  0
    9.0761    5.8688    2.5270 H   0  0  0  0  0
    6.9699    4.7648    0.8218 H   0  0  0  0  0
   10.1958    3.6604    2.2179 H   0  0  0  0  0
   10.8126    2.4048   -0.5191 H   0  0  0  0  0
   10.1488    1.5426    0.8472 H   0  0  0  0  0
   11.5424    1.1112    2.8992 H   0  0  0  0  0
   13.8262    0.6416    3.6989 H   0  0  0  0  0
   15.7917    1.3310    2.3554 H   0  0  0  0  0
   15.4661    2.5070    0.1950 H   0  0  0  0  0
   13.1920    2.9900   -0.6252 H   0  0  0  0  0
   11.0312    4.9882   -0.3509 H   0  0  0  0  0
   10.9830    5.1812    3.2817 H   0  0  0  0  0
   13.9542    5.8020    3.4788 H   0  0  0  0  0
   13.4776    4.2228    2.8546 H   0  0  0  0  0
   12.4151    5.2883    5.2587 H   0  0  0  0  0
   11.8527    7.7554    2.4447 H   0  0  0  0  0
   12.4246    9.3773    4.5444 H   0  0  0  0  0
   10.8100    9.5764    2.6573 H   0  0  0  0  0
   10.6280   10.8795    3.8074 H   0  0  0  0  0
    8.4928   11.3223    3.0452 H   0  0  0  0  0
    7.2053   10.2402    3.4635 H   0  0  0  0  0
   10.4510    8.5724    6.4946 H   0  0  0  0  0
   12.6224   11.7899    7.7433 H   0  0  0  0  0
   13.3350   11.2138    4.8698 H   0  0  0  0  0
   13.9121   10.1134    6.1221 H   0  0  0  0  0
   14.4259   13.1196    5.9598 H   0  0  0  0  0
   14.5277   12.2963    8.3567 H   0  0  0  0  0
   16.0366   12.9102    7.7330 H   0  0  0  0  0
   16.4262   10.8518    8.9969 H   0  0  0  0  0
   15.2900    9.9577    7.9978 H   0  0  0  0  0
   17.9442   11.1976    7.1293 H   0  0  0  0  0
   17.5658    9.4817    7.2344 H   0  0  0  0  0
   17.5235   10.3711    4.8853 H   0  0  0  0  0
   16.0072    9.6298    5.3678 H   0  0  0  0  0
   16.6508   12.6154    5.2449 H   0  0  0  0  0
   15.5588   11.7412    4.1826 H   0  0  0  0  0
   10.8985   11.9989    5.3855 H   0  0  0  0  0
   10.2839   14.8537    8.1330 H   0  0  0  0  0
   12.3332   13.4016    9.6336 H   0  0  0  0  0
   11.0050   12.3081    9.2327 H   0  0  0  0  0
    8.9632   12.5227   10.1848 H   0  0  0  0  0
    8.6338   13.8177   11.2909 H   0  0  0  0  0
   13.0384   14.1886    7.2524 H   0  0  0  0  0
   11.7132   17.9269    6.3790 H   0  0  0  0  0
    9.3833   15.9508    6.7250 H   0  0  0  0  0
   10.1416   16.3125    5.2078 H   0  0  0  0  0
    9.8938   18.6033    4.1908 H   0  0  0  0  0
    8.3620   20.5291    3.9503 H   0  0  0  0  0
    6.3972   19.4423    7.6197 H   0  0  0  0  0
    7.9020   17.5163    7.8659 H   0  0  0  0  0
    5.8608   21.2279    6.3381 H   0  0  0  0  0
   10.8541   16.7251    8.9180 H   0  0  0  0  0
   10.4743   18.2295    8.3957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 93  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 96  1  0  0  0
  3 97  1  0  0  0
  3 98  1  0  0  0
  3 99  1  0  0  0
  4  5  1  0  0  0
  4100  1  0  0  0
  4101  1  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  5102  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9104  1  0  0  0
 10 11  1  0  0  0
 10105  1  0  0  0
 10106  1  0  0  0
 11 12  1  0  0  0
 11107  1  0  0  0
 11108  1  0  0  0
 12 13  1  0  0  0
 12109  1  0  0  0
 12110  1  0  0  0
 13 14  1  0  0  0
 13111  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16112  1  0  0  0
 16113  1  0  0  0
 16114  1  0  0  0
 17115  1  0  0  0
 17116  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20117  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21118  1  0  0  0
 22 23  1  0  0  0
 22119  1  0  0  0
 22120  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24121  1  0  0  0
 25 26  2  0  0  0
 25122  1  0  0  0
 26 27  1  0  0  0
 26123  1  0  0  0
 27 28  2  0  0  0
 27124  1  0  0  0
 28125  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31126  1  0  0  0
 31127  1  0  0  0
 32 33  1  0  0  0
 32128  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35129  1  0  0  0
 36 37  1  0  0  0
 36130  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
 39131  1  0  0  0
 40 41  1  0  0  0
 40132  1  0  0  0
 40133  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42134  1  0  0  0
 43 44  2  0  0  0
 43135  1  0  0  0
 44 45  1  0  0  0
 44136  1  0  0  0
 45 46  2  0  0  0
 45137  1  0  0  0
 46138  1  0  0  0
 47 48  1  0  0  0
 47139  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 53  1  0  0  0
 50 51  1  0  0  0
 50140  1  0  0  0
 51 52  1  0  0  0
 51141  1  0  0  0
 51142  1  0  0  0
 52143  1  0  0  0
 53 54  1  0  0  0
 53144  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 61  1  0  0  0
 56 57  1  0  0  0
 56145  1  0  0  0
 57 58  1  0  0  0
 57146  1  0  0  0
 57147  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60148  1  0  0  0
 60149  1  0  0  0
 61 62  1  0  0  0
 61150  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 72  1  0  0  0
 64 65  1  0  0  0
 64151  1  0  0  0
 65 66  1  0  0  0
 65152  1  0  0  0
 65153  1  0  0  0
 66 71  1  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
 67156  1  0  0  0
 68 69  1  0  0  0
 68157  1  0  0  0
 68158  1  0  0  0
 69 70  1  0  0  0
 69159  1  0  0  0
 69160  1  0  0  0
 70 71  1  0  0  0
 70161  1  0  0  0
 70162  1  0  0  0
 71163  1  0  0  0
 71164  1  0  0  0
 72 73  1  0  0  0
 72165  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 80  1  0  0  0
 75 76  1  0  0  0
 75166  1  0  0  0
 76 77  1  0  0  0
 76167  1  0  0  0
 76168  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79169  1  0  0  0
 79170  1  0  0  0
 80 81  1  0  0  0
 80171  1  0  0  0
 81 83  1  0  0  0
 81 82  2  0  0  0
 83 92  1  0  0  0
 83 84  1  0  0  0
 83172  1  0  0  0
 84 85  1  0  0  0
 84173  1  0  0  0
 84174  1  0  0  0
 85 86  2  0  0  0
 85 90  1  0  0  0
 86 87  1  0  0  0
 86175  1  0  0  0
 87 88  2  0  0  0
 87176  1  0  0  0
 88 89  1  0  0  0
 88 91  1  0  0  0
 89 90  2  0  0  0
 89177  1  0  0  0
 90178  1  0  0  0
 91179  1  0  0  0
 92180  1  0  0  0
 92181  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3087929

>  <PubChem CID>
72711803

>  <Formula>
C61H89N17O14

>  <Molecular Weight>
1284.488000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-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]butanediamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)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(CC3CCCCC3)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)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](CC3CCCCC3)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C61H89N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4,6-8,11-12,14-15,18-19,21-24,34,36,40-48,79-80H,5,9-10,13,16-17,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1

>  <InChI Key>
WNJLZKNICMLOFC-BEYWZTISSA-N

