
 CHEMBL412349

175181  0  0  0  0  0  0  0  0999 V2000
   -1.8420    2.1043   -8.1419 C   0  0  0  0  0
   -3.2642    1.5854   -8.3030 C   0  0  0  0  0
   -3.4061    1.2323   -9.7833 C   0  0  0  0  0
   -2.2623    1.8606  -10.4591 N   0  0  0  0  0
   -1.4705    2.6312   -9.5179 C   0  0  0  0  0
   -2.3350    2.0334  -11.8307 C   0  0  0  0  0
   -3.2568    1.5079  -12.4675 O   0  0  0  0  0
   -1.1957    2.7249  -12.6305 C   0  0  0  0  0
   -0.7225    4.0929  -12.1272 C   0  0  0  0  0
    0.0088    4.8726  -13.2272 C   0  0  0  0  0
    0.3459    6.2998  -12.8030 C   0  0  0  0  0
    1.1994    6.9149  -13.8133 N   0  0  0  0  0
    0.6866    7.4964  -14.8274 C   0  0  0  0  0
   -0.6058    7.6557  -15.1869 N   0  0  0  0  0
    1.4897    8.0706  -15.7481 N   0  0  0  0  0
   -0.1045    1.7641  -12.7690 N   0  0  0  0  0
    0.0708    0.8190  -13.7425 C   0  0  0  0  0
    0.6913   -0.1991  -13.4189 O   0  0  0  0  0
   -0.3954    1.0184  -15.2089 C   0  0  0  0  0
   -1.9054    0.8669  -15.4243 C   0  0  0  0  0
   -2.2942    0.8055  -16.9075 C   0  0  0  0  0
   -3.8097    0.7018  -17.0767 C   0  0  0  0  0
   -4.1584    0.7877  -18.4914 N   0  0  0  0  0
   -4.2266   -0.2665  -19.2075 C   0  0  0  0  0
   -4.0115   -1.5615  -18.8918 N   0  0  0  0  0
   -4.5402   -0.1621  -20.5171 N   0  0  0  0  0
    0.1375    2.2799  -15.7581 N   0  0  0  0  0
   -3.6236   -0.2781  -10.0597 C   0  0  0  0  0
   -4.7800   -0.7061  -10.1768 O   0  0  0  0  0
   -2.5830   -1.1778  -10.0738 N   0  0  0  0  0
   -2.7531   -2.4704  -10.7373 C   0  0  0  0  0
   -1.4065   -3.1923  -10.6049 C   0  0  0  0  0
   -0.4187   -2.0605  -10.3428 C   0  0  0  0  0
   -1.2317   -1.0636   -9.5125 C   0  0  0  0  0
   -1.1776   -1.4767   -8.0134 C   0  0  0  0  0
   -0.1392   -1.4353   -7.3568 O   0  0  0  0  0
   -2.3654   -1.9650   -7.5045 N   0  0  0  0  0
   -2.3504   -2.8927   -6.3928 C   0  0  0  0  0
   -2.4250   -2.2413   -5.0111 C   0  0  0  0  0
   -2.5822   -1.0324   -4.8327 O   0  0  0  0  0
   -2.2975   -3.0357   -3.8984 N   0  0  0  0  0
   -2.6245   -4.4702   -3.7414 C   0  0  0  0  0
   -4.1347   -4.7268   -3.9333 C   0  0  0  0  0
   -4.5971   -5.9930   -3.2601 C   0  0  0  0  0
   -4.9164   -6.1845   -1.9295 C   0  0  0  0  0
   -5.3194   -7.5236   -1.6551 C   0  0  0  0  0
   -5.2992   -8.3094   -2.7848 C   0  0  0  0  0
   -4.8106   -7.4318   -4.1663 S   0  0  0  0  0
   -1.7642   -5.3927   -4.6329 C   0  0  0  0  0
   -2.2009   -5.8289   -5.7033 O   0  0  0  0  0
   -0.4651   -5.6720   -4.3438 N   0  0  0  0  0
    0.4068   -5.3358   -3.2192 C   0  0  0  0  0
    0.4938   -3.8490   -2.8564 C   0  0  0  0  0
    1.7852   -3.5592   -2.3082 O   0  0  0  0  0
    0.0806   -6.1677   -1.9632 C   0  0  0  0  0
   -1.0191   -6.0716   -1.4105 O   0  0  0  0  0
    1.1171   -6.9413   -1.4092 N   0  0  0  0  0
    0.8761   -7.2716   -0.0043 C   0  0  0  0  0
    2.1200   -7.7860    0.6610 C   0  0  0  0  0
    2.4616   -7.4083    1.9648 C   0  0  0  0  0
    3.6227   -7.9046    2.5561 C   0  0  0  0  0
    4.4393   -8.7895    1.8542 C   0  0  0  0  0
    4.0950   -9.1850    0.5614 C   0  0  0  0  0
    2.9384   -8.6799   -0.0426 C   0  0  0  0  0
    2.5212   -9.1072   -1.4242 C   0  0  0  0  0
    1.6758   -8.0601   -2.2115 C   0  0  0  0  0
    2.3710   -7.7600   -3.5629 C   0  0  0  0  0
    1.7182   -7.9643   -4.5980 O   0  0  0  0  0
    3.6693   -7.3240   -3.6644 N   0  0  0  0  0
    4.4040   -7.5077   -4.9461 C   0  0  0  0  0
    5.8948   -7.5340   -4.5672 C   0  0  0  0  0
    5.8658   -6.8330   -3.2424 C   0  0  0  0  0
    6.9514   -6.3346   -2.5383 C   0  0  0  0  0
    6.7108   -5.7057   -1.3189 C   0  0  0  0  0
    5.4017   -5.5779   -0.8365 C   0  0  0  0  0
    4.3173   -6.0937   -1.5558 C   0  0  0  0  0
    4.5614   -6.7533   -2.7418 C   0  0  0  0  0
    4.1720   -6.3814   -5.9770 C   0  0  0  0  0
    4.6190   -6.4646   -7.1207 O   0  0  0  0  0
    3.5712   -5.2374   -5.4992 N   0  0  0  0  0
    3.5502   -3.9862   -6.2623 C   0  0  0  0  0
    4.9757   -3.4624   -6.4981 C   0  0  0  0  0
    5.0324   -1.9323   -6.5374 C   0  0  0  0  0
    6.4753   -1.4305   -6.5746 C   0  0  0  0  0
    6.4934    0.0284   -6.5934 N   0  0  0  0  0
    6.4383    0.6912   -5.5038 C   0  0  0  0  0
    6.3559    0.2741   -4.2218 N   0  0  0  0  0
    6.4365    2.0412   -5.5471 N   0  0  0  0  0
    2.7009   -4.0534   -7.5449 C   0  0  0  0  0
    2.7865   -3.3063   -8.5089 O   0  0  0  0  0
    1.6751   -4.9326   -7.4637 O   0  0  0  0  0
   -1.3889   -4.0846   -9.4902 O   0  0  0  0  0
   -1.7656    2.8782   -7.3717 H   0  0  0  0  0
   -1.1710    1.2944   -7.8460 H   0  0  0  0  0
   -3.9652    2.3936   -8.0579 H   0  0  0  0  0
   -3.4823    0.7537   -7.6273 H   0  0  0  0  0
   -4.3095    1.7282  -10.1678 H   0  0  0  0  0
   -0.4045    2.5141   -9.7254 H   0  0  0  0  0
   -1.7549    3.6843   -9.6093 H   0  0  0  0  0
   -1.6306    2.9085  -13.6133 H   0  0  0  0  0
   -0.0370    3.9909  -11.2808 H   0  0  0  0  0
   -1.5874    4.6765  -11.7904 H   0  0  0  0  0
   -0.6127    4.9099  -14.1290 H   0  0  0  0  0
    0.9311    4.3440  -13.4989 H   0  0  0  0  0
    0.9004    6.2840  -11.8578 H   0  0  0  0  0
   -0.5627    6.8840  -12.6159 H   0  0  0  0  0
   -1.2584    7.0589  -14.6978 H   0  0  0  0  0
   -0.7331    7.5816  -16.1906 H   0  0  0  0  0
    2.4465    8.0903  -15.4081 H   0  0  0  0  0
    1.1818    8.9989  -16.0091 H   0  0  0  0  0
    0.2929    1.4320  -11.8979 H   0  0  0  0  0
    0.0957    0.2157  -15.7756 H   0  0  0  0  0
   -2.4571    1.6928  -14.9716 H   0  0  0  0  0
   -2.2492   -0.0456  -14.9210 H   0  0  0  0  0
   -1.8050   -0.0514  -17.3856 H   0  0  0  0  0
   -1.9389    1.7032  -17.4281 H   0  0  0  0  0
   -4.2932    1.5437  -16.5669 H   0  0  0  0  0
   -4.2025   -0.2012  -16.5969 H   0  0  0  0  0
   -3.9824   -1.7552  -17.9001 H   0  0  0  0  0
   -4.6574   -2.1821  -19.3655 H   0  0  0  0  0
   -4.5381    0.8180  -20.7844 H   0  0  0  0  0
   -3.9034   -0.6890  -21.1021 H   0  0  0  0  0
    1.1468    2.3038  -15.6039 H   0  0  0  0  0
   -0.2425    3.0715  -15.2518 H   0  0  0  0  0
   -2.9921   -2.2667  -11.7869 H   0  0  0  0  0
   -3.5801   -3.0203  -10.2765 H   0  0  0  0  0
   -1.1531   -3.7702  -11.4981 H   0  0  0  0  0
    0.4882   -2.3979   -9.8333 H   0  0  0  0  0
   -0.1401   -1.5950  -11.2941 H   0  0  0  0  0
   -0.8361   -0.0559   -9.6086 H   0  0  0  0  0
   -3.1351   -2.0407   -8.1578 H   0  0  0  0  0
   -1.4316   -3.4818   -6.4572 H   0  0  0  0  0
   -3.2219   -3.5376   -6.5243 H   0  0  0  0  0
   -2.4209   -2.4741   -3.0637 H   0  0  0  0  0
   -2.3796   -4.6847   -2.7003 H   0  0  0  0  0
   -4.4091   -4.7357   -4.9943 H   0  0  0  0  0
   -4.7000   -3.8945   -3.4911 H   0  0  0  0  0
   -4.8604   -5.4030   -1.1813 H   0  0  0  0  0
   -5.6082   -7.8923   -0.6787 H   0  0  0  0  0
   -5.5520   -9.3572   -2.8692 H   0  0  0  0  0
   -0.0483   -6.2873   -5.0411 H   0  0  0  0  0
    1.4046   -5.5987   -3.5600 H   0  0  0  0  0
   -0.2556   -3.5571   -2.1150 H   0  0  0  0  0
    0.3877   -3.2276   -3.7505 H   0  0  0  0  0
    1.8006   -2.6007   -2.1299 H   0  0  0  0  0
    0.0787   -8.0233    0.0577 H   0  0  0  0  0
    0.5282   -6.3670    0.5103 H   0  0  0  0  0
    1.8299   -6.7226    2.5249 H   0  0  0  0  0
    3.8897   -7.6038    3.5660 H   0  0  0  0  0
    5.3439   -9.1757    2.3172 H   0  0  0  0  0
    4.7391   -9.8807    0.0288 H   0  0  0  0  0
    3.3980   -9.4274   -1.9998 H   0  0  0  0  0
    1.9100  -10.0118   -1.2963 H   0  0  0  0  0
    0.7759   -8.6171   -2.5227 H   0  0  0  0  0
    4.0950   -8.4480   -5.4192 H   0  0  0  0  0
    6.5420   -7.0263   -5.2882 H   0  0  0  0  0
    6.2397   -8.5636   -4.4201 H   0  0  0  0  0
    7.9620   -6.4235   -2.9250 H   0  0  0  0  0
    7.5397   -5.3001   -0.7436 H   0  0  0  0  0
    5.2218   -5.0641    0.1055 H   0  0  0  0  0
    3.3216   -5.9150   -1.1788 H   0  0  0  0  0
    3.3846   -5.1829   -4.5071 H   0  0  0  0  0
    3.0143   -3.2889   -5.6053 H   0  0  0  0  0
    5.3904   -3.8703   -7.4280 H   0  0  0  0  0
    5.6282   -3.8055   -5.6838 H   0  0  0  0  0
    4.5271   -1.5241   -5.6538 H   0  0  0  0  0
    4.4897   -1.5549   -7.4116 H   0  0  0  0  0
    6.9641   -1.7886   -7.4881 H   0  0  0  0  0
    7.0619   -1.8375   -5.7429 H   0  0  0  0  0
    6.5850   -0.7006   -4.0831 H   0  0  0  0  0
    6.8896    0.8672   -3.5964 H   0  0  0  0  0
    6.3452    2.3419   -6.5138 H   0  0  0  0  0
    5.6927    2.4372   -4.9860 H   0  0  0  0  0
    1.1544   -4.7696   -8.2800 H   0  0  0  0  0
   -2.0389   -4.7904   -9.6600 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 93  1  0  0  0
  1 94  1  0  0  0
  2  3  1  0  0  0
  2 95  1  0  0  0
  2 96  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 97  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 98  1  0  0  0
  5 99  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8100  1  0  0  0
  9 10  1  0  0  0
  9101  1  0  0  0
  9102  1  0  0  0
 10 11  1  0  0  0
 10103  1  0  0  0
 10104  1  0  0  0
 11 12  1  0  0  0
 11105  1  0  0  0
 11106  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14107  1  0  0  0
 14108  1  0  0  0
 15109  1  0  0  0
 15110  1  0  0  0
 16 17  1  0  0  0
 16111  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19112  1  0  0  0
 20 21  1  0  0  0
 20113  1  0  0  0
 20114  1  0  0  0
 21 22  1  0  0  0
 21115  1  0  0  0
 21116  1  0  0  0
 22 23  1  0  0  0
 22117  1  0  0  0
 22118  1  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25119  1  0  0  0
 25120  1  0  0  0
 26121  1  0  0  0
 26122  1  0  0  0
 27123  1  0  0  0
 27124  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31125  1  0  0  0
 31126  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 32127  1  0  0  0
 33 34  1  0  0  0
 33128  1  0  0  0
 33129  1  0  0  0
 34 35  1  0  0  0
 34130  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37131  1  0  0  0
 38 39  1  0  0  0
 38132  1  0  0  0
 38133  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41134  1  0  0  0
 42 49  1  0  0  0
 42 43  1  0  0  0
 42135  1  0  0  0
 43 44  1  0  0  0
 43136  1  0  0  0
 43137  1  0  0  0
 44 45  2  0  0  0
 44 48  1  0  0  0
 45 46  1  0  0  0
 45138  1  0  0  0
 46 47  2  0  0  0
 46139  1  0  0  0
 47 48  1  0  0  0
 47140  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  1  0  0  0
 51141  1  0  0  0
 52 55  1  0  0  0
 52 53  1  0  0  0
 52142  1  0  0  0
 53 54  1  0  0  0
 53143  1  0  0  0
 53144  1  0  0  0
 54145  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 66  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58146  1  0  0  0
 58147  1  0  0  0
 59 64  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60148  1  0  0  0
 61 62  2  0  0  0
 61149  1  0  0  0
 62 63  1  0  0  0
 62150  1  0  0  0
 63 64  2  0  0  0
 63151  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
 65152  1  0  0  0
 65153  1  0  0  0
 66 67  1  0  0  0
 66154  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 77  1  0  0  0
 69 70  1  0  0  0
 70 71  1  0  0  0
 70 78  1  0  0  0
 70155  1  0  0  0
 71 72  1  0  0  0
 71156  1  0  0  0
 71157  1  0  0  0
 72 77  1  0  0  0
 72 73  2  0  0  0
 73 74  1  0  0  0
 73158  1  0  0  0
 74 75  2  0  0  0
 74159  1  0  0  0
 75 76  1  0  0  0
 75160  1  0  0  0
 76 77  2  0  0  0
 76161  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 81  1  0  0  0
 80162  1  0  0  0
 81 89  1  0  0  0
 81 82  1  0  0  0
 81163  1  0  0  0
 82 83  1  0  0  0
 82164  1  0  0  0
 82165  1  0  0  0
 83 84  1  0  0  0
 83166  1  0  0  0
 83167  1  0  0  0
 84 85  1  0  0  0
 84168  1  0  0  0
 84169  1  0  0  0
 85 86  2  0  0  0
 86 88  1  0  0  0
 86 87  1  0  0  0
 87170  1  0  0  0
 87171  1  0  0  0
 88172  1  0  0  0
 88173  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91174  1  0  0  0
 92175  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL412349

>  <PubChem CID>
44316619

>  <Formula>
C59H83N19O13S

>  <Molecular Weight>
1298.493000

>  <IUPAC Name>
2-[[1-[2-[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3-dihydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)NC(CO)C(=O)N4CC5=CC=CC=C5CC4C(=O)N6C(CC7=CC=CC=C76)C(=O)NC(CCCN=C(N)N)C(=O)O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(C[C@H]2C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)N[C@@H](CO)C(=O)N4CC5=CC=CC=C5CC4C(=O)N6C(CC7=CC=CC=C76)C(=O)NC(CCCN=C(N)N)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C59H83N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-4,9-13,17,23,35,37-41,43-46,79-80H,5-8,14-16,18-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t35?,37?,38-,39?,40?,41+,43+,44+,45?,46?/m1/s1

>  <InChI Key>
CTAAIJRNOWQTDS-SAWXKFCVSA-N

