
 CHEMBL1076725

172180  0  0  0  0  0  0  0  0999 V2000
    1.2506    2.6741   -6.6768 C   0  0  0  0  0
    0.2750    2.3105   -5.5883 C   0  0  0  0  0
    0.1807    3.1794   -4.4853 C   0  0  0  0  0
   -0.7637    2.9498   -3.4994 C   0  0  0  0  0
   -1.6372    1.8807   -3.6019 C   0  0  0  0  0
   -1.5209    0.9491   -4.6421 C   0  0  0  0  0
   -0.5591    1.1604   -5.6604 C   0  0  0  0  0
   -0.4500    0.1831   -6.8213 C   0  0  0  0  0
    0.3171   -1.1257   -6.5302 C   0  0  0  0  0
    0.1401   -2.0987   -7.7315 C   0  0  0  0  0
   -0.9147   -2.7413   -7.8489 O   0  0  0  0  0
    1.1934   -2.2809   -8.6228 N   0  0  0  0  0
    1.8444   -1.1093   -9.2052 C   0  0  0  0  0
    1.1975   -0.6970  -10.5118 C   0  0  0  0  0
    1.3221    0.6276  -10.9593 C   0  0  0  0  0
    0.7671    1.0196  -12.1780 C   0  0  0  0  0
    0.1024    0.0882  -12.9712 C   0  0  0  0  0
   -0.0257   -1.2325  -12.5400 C   0  0  0  0  0
    0.5128   -1.6354  -11.3096 C   0  0  0  0  0
    0.2720   -3.0497  -10.8188 C   0  0  0  0  0
    1.1152   -3.4003   -9.5828 C   0  0  0  0  0
    0.8158   -4.7976   -8.9610 C   0  0  0  0  0
    1.7013   -5.4642   -8.4249 O   0  0  0  0  0
   -0.5055   -5.2047   -8.9755 N   0  0  0  0  0
   -0.9330   -6.4808   -8.4036 C   0  0  0  0  0
   -1.2243   -6.3840   -6.8869 C   0  0  0  0  0
   -1.7836   -7.5979   -6.1870 N   0  0  0  0  0
   -0.8330   -8.7376   -6.3633 C   0  0  0  0  0
   -1.2327  -10.1436   -5.8548 C   0  0  0  0  0
   -2.5824  -10.5156   -6.2562 N   0  0  0  0  0
   -2.8569  -11.5823   -7.1017 C   0  0  0  0  0
   -1.9844  -12.3700   -7.4518 O   0  0  0  0  0
   -4.3400  -11.6616   -7.5546 C   0  0  0  0  0
   -4.5021  -11.4911   -9.0728 C   0  0  0  0  0
   -5.9621  -11.5245   -9.4958 C   0  0  0  0  0
   -6.2872  -11.2842  -10.8369 C   0  0  0  0  0
   -7.6139  -11.3420  -11.2618 C   0  0  0  0  0
   -8.6284  -11.6353  -10.3526 C   0  0  0  0  0
   -8.3207  -11.8794   -9.0144 C   0  0  0  0  0
   -6.9905  -11.8408   -8.5757 C   0  0  0  0  0
   -6.6704  -12.1258   -7.1173 C   0  0  0  0  0
   -5.3065  -12.6451   -7.0070 N   0  0  0  0  0
   -5.2459  -14.0431   -7.0703 C   0  0  0  0  0
   -6.2567  -14.7139   -6.8109 O   0  0  0  0  0
   -3.9371  -14.7858   -7.4290 C   0  0  0  0  0
   -4.1391  -16.3151   -7.1973 C   0  0  0  0  0
   -2.8606  -17.1379   -7.1161 C   0  0  0  0  0
   -2.3910  -17.8876   -8.2256 C   0  0  0  0  0
   -1.1990  -18.6221   -8.1088 C   0  0  0  0  0
   -0.4922  -18.6374   -6.9169 C   0  0  0  0  0
   -0.9548  -17.9401   -5.8109 C   0  0  0  0  0
   -2.1381  -17.1880   -5.8937 C   0  0  0  0  0
   -2.6417  -16.5234   -4.6373 C   0  0  0  0  0
    0.6536  -19.3752   -6.8646 O   0  0  0  0  0
   -3.1439  -17.9847   -9.5266 C   0  0  0  0  0
   -3.6088  -14.5287   -8.8434 N   0  0  0  0  0
   -1.9518   -7.2025   -4.7545 C   0  0  0  0  0
   -2.8465   -8.0957   -3.8728 C   0  0  0  0  0
   -3.0870   -7.5422   -2.5457 N   0  0  0  0  0
   -2.1455   -7.6365   -1.5355 C   0  0  0  0  0
   -1.0258   -8.1027   -1.7322 O   0  0  0  0  0
   -2.6017   -7.0464   -0.1756 C   0  0  0  0  0
   -3.8241   -7.7740    0.4068 C   0  0  0  0  0
   -3.4928   -8.9570    1.2776 C   0  0  0  0  0
   -4.5178   -9.8269    1.6775 C   0  0  0  0  0
   -4.2489  -10.8908    2.5375 C   0  0  0  0  0
   -2.9545  -11.0973    3.0046 C   0  0  0  0  0
   -1.9304  -10.2339    2.6179 C   0  0  0  0  0
   -2.1919   -9.1469    1.7678 C   0  0  0  0  0
   -1.0621   -8.2202    1.3931 C   0  0  0  0  0
   -1.5159   -6.9532    0.8201 N   0  0  0  0  0
   -0.7326   -5.8295    1.0711 C   0  0  0  0  0
    0.2325   -5.8766    1.8399 O   0  0  0  0  0
   -1.0373   -4.5285    0.2903 C   0  0  0  0  0
   -0.6284   -3.3175    1.1582 C   0  0  0  0  0
   -1.0435   -1.9535    0.6222 C   0  0  0  0  0
   -2.3584   -1.4623    0.8354 C   0  0  0  0  0
   -2.6758   -0.1509    0.4471 C   0  0  0  0  0
   -1.7294    0.6578   -0.1590 C   0  0  0  0  0
   -0.4632    0.1719   -0.4436 C   0  0  0  0  0
   -0.1009   -1.1293   -0.0514 C   0  0  0  0  0
    1.3102   -1.5787   -0.3331 C   0  0  0  0  0
   -2.0893    1.9444   -0.4274 O   0  0  0  0  0
   -3.4294   -2.2241    1.5698 C   0  0  0  0  0
   -0.3140   -4.6063   -0.9981 N   0  0  0  0  0
    1.7303   -0.9763   -6.1153 N   0  0  0  0  0
   -2.4993   -0.1969   -4.6328 C   0  0  0  0  0
   -0.8568    3.7446   -2.3935 O   0  0  0  0  0
    0.7165    2.8586   -7.6145 H   0  0  0  0  0
    1.9915    1.8858   -6.8217 H   0  0  0  0  0
    1.8005    3.5909   -6.4358 H   0  0  0  0  0
    0.8437    4.0372   -4.4149 H   0  0  0  0  0
   -2.4198    1.7546   -2.8591 H   0  0  0  0  0
   -0.0249    0.6835   -7.6965 H   0  0  0  0  0
   -1.4701   -0.0641   -7.1482 H   0  0  0  0  0
   -0.1462   -1.6441   -5.6843 H   0  0  0  0  0
    2.8960   -1.3594   -9.3875 H   0  0  0  0  0
    1.8127   -0.2541   -8.5342 H   0  0  0  0  0
    1.8444    1.3694  -10.3582 H   0  0  0  0  0
    0.8542    2.0513  -12.5099 H   0  0  0  0  0
   -0.3269    0.3925  -13.9227 H   0  0  0  0  0
   -0.5605   -1.9441  -13.1660 H   0  0  0  0  0
   -0.7986   -3.1377  -10.6050 H   0  0  0  0  0
    0.5057   -3.7607  -11.6220 H   0  0  0  0  0
    2.1487   -3.5199   -9.9476 H   0  0  0  0  0
   -1.1808   -4.4423   -8.9317 H   0  0  0  0  0
   -0.1482   -7.2141   -8.6115 H   0  0  0  0  0
   -1.8386   -6.7797   -8.9420 H   0  0  0  0  0
   -1.9554   -5.5711   -6.7704 H   0  0  0  0  0
   -0.3086   -6.0532   -6.3785 H   0  0  0  0  0
    0.1493   -8.4791   -5.9486 H   0  0  0  0  0
   -0.6956   -8.8823   -7.4405 H   0  0  0  0  0
   -1.1677  -10.2092   -4.7677 H   0  0  0  0  0
   -0.5161  -10.8735   -6.2470 H   0  0  0  0  0
   -3.3121   -9.8570   -6.0213 H   0  0  0  0  0
   -4.7369  -10.7145   -7.1523 H   0  0  0  0  0
   -3.9536  -12.2543   -9.6279 H   0  0  0  0  0
   -4.0686  -10.5266   -9.3689 H   0  0  0  0  0
   -5.5036  -11.0678  -11.5598 H   0  0  0  0  0
   -7.8559  -11.1665  -12.3067 H   0  0  0  0  0
   -9.6605  -11.6863  -10.6893 H   0  0  0  0  0
   -9.1219  -12.1235   -8.3202 H   0  0  0  0  0
   -6.7409  -11.1945   -6.5418 H   0  0  0  0  0
   -7.4077  -12.8133   -6.6897 H   0  0  0  0  0
   -3.1456  -14.4094   -6.7785 H   0  0  0  0  0
   -4.8061  -16.7229   -7.9680 H   0  0  0  0  0
   -4.7001  -16.4876   -6.2693 H   0  0  0  0  0
   -0.8204  -19.2023   -8.9471 H   0  0  0  0  0
   -0.4110  -17.9845   -4.8718 H   0  0  0  0  0
   -1.8966  -16.5619   -3.8357 H   0  0  0  0  0
   -3.5397  -17.0377   -4.2784 H   0  0  0  0  0
   -2.8693  -15.4684   -4.8072 H   0  0  0  0  0
    1.0471  -19.2669   -5.9836 H   0  0  0  0  0
   -3.2645  -17.0028   -9.9873 H   0  0  0  0  0
   -4.1250  -18.4421   -9.3643 H   0  0  0  0  0
   -2.6135  -18.6117  -10.2521 H   0  0  0  0  0
   -2.6933  -14.9389   -9.0328 H   0  0  0  0  0
   -4.2803  -15.0115   -9.4383 H   0  0  0  0  0
   -2.4378   -6.2154   -4.7356 H   0  0  0  0  0
   -0.9723   -7.0591   -4.2810 H   0  0  0  0  0
   -2.4056   -9.0766   -3.7134 H   0  0  0  0  0
   -3.8274   -8.2318   -4.3396 H   0  0  0  0  0
   -3.9244   -6.9877   -2.4115 H   0  0  0  0  0
   -2.9518   -6.0460   -0.4327 H   0  0  0  0  0
   -4.5082   -8.0893   -0.3888 H   0  0  0  0  0
   -4.3699   -7.0622    1.0414 H   0  0  0  0  0
   -5.5372   -9.6713    1.3319 H   0  0  0  0  0
   -5.0511  -11.5546    2.8489 H   0  0  0  0  0
   -2.7432  -11.9246    3.6768 H   0  0  0  0  0
   -0.9241  -10.4022    2.9974 H   0  0  0  0  0
   -0.4580   -8.0303    2.2879 H   0  0  0  0  0
   -0.4138   -8.7122    0.6589 H   0  0  0  0  0
   -2.1009   -4.4371    0.0842 H   0  0  0  0  0
    0.4496   -3.3389    1.3568 H   0  0  0  0  0
   -1.0682   -3.4293    2.1602 H   0  0  0  0  0
   -3.6643    0.2605    0.6398 H   0  0  0  0  0
    0.2608    0.8056   -0.9488 H   0  0  0  0  0
    1.8394   -1.7912    0.6006 H   0  0  0  0  0
    1.8826   -0.8060   -0.8572 H   0  0  0  0  0
    1.3170   -2.4625   -0.9738 H   0  0  0  0  0
   -1.3765    2.3855   -0.9297 H   0  0  0  0  0
   -3.3525   -2.0313    2.6439 H   0  0  0  0  0
   -3.3743   -3.3000    1.3968 H   0  0  0  0  0
   -4.4254   -1.9135    1.2316 H   0  0  0  0  0
    0.6877   -4.5953   -0.7898 H   0  0  0  0  0
   -0.4637   -5.5224   -1.4242 H   0  0  0  0  0
    2.1903   -0.2110   -6.5890 H   0  0  0  0  0
    2.2390   -1.8364   -6.3280 H   0  0  0  0  0
   -2.0417   -1.1343   -4.9513 H   0  0  0  0  0
   -3.3489    0.0295   -5.2824 H   0  0  0  0  0
   -2.8771   -0.3793   -3.6198 H   0  0  0  0  0
   -0.2555    4.5008   -2.5113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  1 91  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 92  1  0  0  0
  4  5  2  0  0  0
  4 88  1  0  0  0
  5  6  1  0  0  0
  5 93  1  0  0  0
  6  7  2  0  0  0
  6 87  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 94  1  0  0  0
  8 95  1  0  0  0
  9 86  1  0  0  0
  9 10  1  0  0  0
  9 96  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 97  1  0  0  0
 13 98  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 99  1  0  0  0
 16 17  2  0  0  0
 16100  1  0  0  0
 17 18  1  0  0  0
 17101  1  0  0  0
 18 19  2  0  0  0
 18102  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20103  1  0  0  0
 20104  1  0  0  0
 21 22  1  0  0  0
 21105  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24106  1  0  0  0
 25 26  1  0  0  0
 25107  1  0  0  0
 25108  1  0  0  0
 26 27  1  0  0  0
 26109  1  0  0  0
 26110  1  0  0  0
 27 57  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28111  1  0  0  0
 28112  1  0  0  0
 29 30  1  0  0  0
 29113  1  0  0  0
 29114  1  0  0  0
 30 31  1  0  0  0
 30115  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 42  1  0  0  0
 33 34  1  0  0  0
 33116  1  0  0  0
 34 35  1  0  0  0
 34117  1  0  0  0
 34118  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36119  1  0  0  0
 37 38  2  0  0  0
 37120  1  0  0  0
 38 39  1  0  0  0
 38121  1  0  0  0
 39 40  2  0  0  0
 39122  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41123  1  0  0  0
 41124  1  0  0  0
 42 43  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 56  1  0  0  0
 45 46  1  0  0  0
 45125  1  0  0  0
 46 47  1  0  0  0
 46126  1  0  0  0
 46127  1  0  0  0
 47 52  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48 55  1  0  0  0
 49 50  2  0  0  0
 49128  1  0  0  0
 50 51  1  0  0  0
 50 54  1  0  0  0
 51 52  2  0  0  0
 51129  1  0  0  0
 52 53  1  0  0  0
 53130  1  0  0  0
 53131  1  0  0  0
 53132  1  0  0  0
 54133  1  0  0  0
 55134  1  0  0  0
 55135  1  0  0  0
 55136  1  0  0  0
 56137  1  0  0  0
 56138  1  0  0  0
 57 58  1  0  0  0
 57139  1  0  0  0
 57140  1  0  0  0
 58 59  1  0  0  0
 58141  1  0  0  0
 58142  1  0  0  0
 59 60  1  0  0  0
 59143  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 71  1  0  0  0
 62 63  1  0  0  0
 62144  1  0  0  0
 63 64  1  0  0  0
 63145  1  0  0  0
 63146  1  0  0  0
 64 69  1  0  0  0
 64 65  2  0  0  0
 65 66  1  0  0  0
 65147  1  0  0  0
 66 67  2  0  0  0
 66148  1  0  0  0
 67 68  1  0  0  0
 67149  1  0  0  0
 68 69  2  0  0  0
 68150  1  0  0  0
 69 70  1  0  0  0
 70 71  1  0  0  0
 70151  1  0  0  0
 70152  1  0  0  0
 71 72  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 85  1  0  0  0
 74 75  1  0  0  0
 74153  1  0  0  0
 75 76  1  0  0  0
 75154  1  0  0  0
 75155  1  0  0  0
 76 81  1  0  0  0
 76 77  2  0  0  0
 77 78  1  0  0  0
 77 84  1  0  0  0
 78 79  2  0  0  0
 78156  1  0  0  0
 79 80  1  0  0  0
 79 83  1  0  0  0
 80 81  2  0  0  0
 80157  1  0  0  0
 81 82  1  0  0  0
 82158  1  0  0  0
 82159  1  0  0  0
 82160  1  0  0  0
 83161  1  0  0  0
 84162  1  0  0  0
 84163  1  0  0  0
 84164  1  0  0  0
 85165  1  0  0  0
 85166  1  0  0  0
 86167  1  0  0  0
 86168  1  0  0  0
 87169  1  0  0  0
 87170  1  0  0  0
 87171  1  0  0  0
 88172  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1076725

>  <PubChem CID>
46880894

>  <Formula>
C69H84N10O9

>  <Molecular Weight>
1197.492000

>  <IUPAC Name>
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[bis[2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCN(CCNC(=O)C4CC5=CC=CC=C5CN4C(=O)C(CC6=C(C=C(C=C6C)O)C)N)CCNC(=O)C7CC8=CC=CC=C8CN7C(=O)C(CC9=C(C=C(C=C9C)O)C)N)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCCN(CCNC(=O)[C@@H]4CC5=CC=CC=C5CN4C(=O)[C@H](CC6=C(C=C(C=C6C)O)C)N)CCNC(=O)[C@@H]7CC8=CC=CC=C8CN7C(=O)[C@H](CC9=C(C=C(C=C9C)O)C)N)N)C)O

>  <InChI Std. ID>
InChI=1S/C69H84N10O9/c1-40-25-52(80)26-41(2)55(40)34-58(70)67(86)77-37-49-16-10-7-13-46(49)31-61(77)64(83)73-19-22-76(23-20-74-65(84)62-32-47-14-8-11-17-50(47)38-78(62)68(87)59(71)35-56-42(3)27-53(81)28-43(56)4)24-21-75-66(85)63-33-48-15-9-12-18-51(48)39-79(63)69(88)60(72)36-57-44(5)29-54(82)30-45(57)6/h7-18,25-30,58-63,80-82H,19-24,31-39,70-72H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t58-,59-,60-,61-,62-,63-/m0/s1

>  <InChI Key>
BBPYIFGRDIJHBN-DIGKZBRYSA-N

