
 CHEMBL3577991

138143  0  0  0  0  0  0  0  0999 V2000
    4.7732   -2.2223    0.9382 C   0  0  0  0  0
    5.9686   -1.3097    0.6884 C   0  0  0  0  0
    5.4890    0.1502    0.5216 C   0  0  0  0  0
    4.4342    0.4499   -0.0252 O   0  0  0  0  0
    6.3793    1.0726    1.0222 N   0  0  0  0  0
    6.2092    2.5372    0.9494 C   0  0  0  0  0
    5.1040    3.0322    1.9227 C   0  0  0  0  0
    5.2257    2.9614    3.1478 O   0  0  0  0  0
    3.9117    3.5165    1.3205 N   0  0  0  0  0
    2.8873    2.4609    1.2752 C   0  0  0  0  0
    1.6880    2.9488    2.0820 C   0  0  0  0  0
    2.2912    4.0188    2.9754 C   0  0  0  0  0
    3.3068    4.6676    2.0240 C   0  0  0  0  0
    2.5721    5.7057    1.1157 C   0  0  0  0  0
    1.4072    6.0411    1.3642 O   0  0  0  0  0
    3.2434    6.3566    0.1023 N   0  0  0  0  0
    2.6384    7.5527   -0.4777 C   0  0  0  0  0
    3.7352    8.2101   -1.3030 C   0  0  0  0  0
    5.0150    7.6750   -0.6649 C   0  0  0  0  0
    4.6386    6.2279   -0.3340 C   0  0  0  0  0
    4.7773    5.3655   -1.6186 C   0  0  0  0  0
    5.6902    5.4978   -2.4347 O   0  0  0  0  0
    3.8541    4.3608   -1.7429 N   0  0  0  0  0
    3.6532    3.5972   -2.9711 C   0  0  0  0  0
    4.7854    2.5613   -3.1151 C   0  0  0  0  0
    4.7065    1.4144   -2.6839 O   0  0  0  0  0
    5.9284    3.0346   -3.7317 N   0  0  0  0  0
    7.1819    2.2578   -3.7516 C   0  0  0  0  0
    7.1034    1.0157   -4.6974 C   0  0  0  0  0
    7.9462    0.7392   -5.5480 O   0  0  0  0  0
    6.1248    0.1055   -4.3792 N   0  0  0  0  0
    6.1585   -1.2960   -4.7924 C   0  0  0  0  0
    6.7634   -2.0671   -3.5923 C   0  0  0  0  0
    6.1918   -2.9902   -3.0125 O   0  0  0  0  0
    8.0153   -1.6373   -3.1945 N   0  0  0  0  0
    8.6320   -2.1213   -1.9547 C   0  0  0  0  0
    7.9944   -1.3573   -0.7630 C   0  0  0  0  0
    8.5302   -0.4351   -0.1527 O   0  0  0  0  0
    6.7083   -1.7667   -0.4792 N   0  0  0  0  0
   10.1444   -1.9385   -1.9982 C   0  0  0  0  0
   10.7789   -2.9555   -1.0841 C   0  0  0  0  0
   10.8704   -2.8128    0.1283 O   0  0  0  0  0
   11.1900   -4.1097   -1.6816 N   0  0  0  0  0
    4.7404   -1.7694   -5.1147 C   0  0  0  0  0
    4.7157   -3.1537   -5.7747 C   0  0  0  0  0
    3.3541   -3.7940   -5.6581 C   0  0  0  0  0
    2.4775   -3.8398   -6.7483 C   0  0  0  0  0
    1.2063   -4.4006   -6.6054 C   0  0  0  0  0
    0.8029   -4.9200   -5.3754 C   0  0  0  0  0
    1.6715   -4.8867   -4.2869 C   0  0  0  0  0
    2.9416   -4.3288   -4.4280 C   0  0  0  0  0
    8.3777    3.1581   -4.1327 C   0  0  0  0  0
    9.7264    2.5898   -3.7352 C   0  0  0  0  0
   10.5187    1.9033   -4.6670 C   0  0  0  0  0
   11.7475    1.3543   -4.2973 C   0  0  0  0  0
   12.2122    1.5054   -2.9945 C   0  0  0  0  0
   11.4440    2.1987   -2.0611 C   0  0  0  0  0
   10.2054    2.7320   -2.4267 C   0  0  0  0  0
    2.2757    2.9234   -2.9168 C   0  0  0  0  0
    1.8670    2.2940   -4.2486 C   0  0  0  0  0
    0.4905    1.6396   -4.1354 C   0  0  0  0  0
    0.1047    1.0542   -5.4149 N   0  0  0  0  0
    0.5101   -0.1205   -5.7146 C   0  0  0  0  0
    0.1607   -0.6651   -6.8994 N   0  0  0  0  0
    1.3093   -0.9673   -5.0347 N   0  0  0  0  0
    7.5598    3.1591    1.3928 C   0  0  0  0  0
    7.6438    4.6631    1.4964 C   0  0  0  0  0
    7.3499    5.3042    2.7129 C   0  0  0  0  0
    7.4690    6.6882    2.8349 C   0  0  0  0  0
    7.9020    7.4465    1.7501 C   0  0  0  0  0
    8.2074    6.8199    0.5426 C   0  0  0  0  0
    8.0722    5.4367    0.4135 C   0  0  0  0  0
    4.2051   -1.8898    1.8133 H   0  0  0  0  0
    5.1013   -3.2527    1.1116 H   0  0  0  0  0
    4.0907   -2.2331    0.0805 H   0  0  0  0  0
    6.6408   -1.3614    1.5539 H   0  0  0  0  0
    7.3412    0.7275    1.0239 H   0  0  0  0  0
    5.9591    2.8172   -0.0787 H   0  0  0  0  0
    3.2564    1.5376    1.7322 H   0  0  0  0  0
    2.6112    2.2727    0.2353 H   0  0  0  0  0
    0.9327    3.3769    1.4129 H   0  0  0  0  0
    1.2106    2.1436    2.6480 H   0  0  0  0  0
    1.5375    4.7020    3.3767 H   0  0  0  0  0
    2.7983    3.5507    3.8270 H   0  0  0  0  0
    4.0650    5.2221    2.5897 H   0  0  0  0  0
    2.3123    8.2141    0.3334 H   0  0  0  0  0
    1.7678    7.2768   -1.0810 H   0  0  0  0  0
    3.6664    7.8872   -2.3486 H   0  0  0  0  0
    3.6752    9.3020   -1.2843 H   0  0  0  0  0
    5.8771    7.7806   -1.3290 H   0  0  0  0  0
    5.2194    8.2313    0.2578 H   0  0  0  0  0
    5.2498    5.7961    0.4542 H   0  0  0  0  0
    3.2737    4.1532   -0.9384 H   0  0  0  0  0
    3.6985    4.2940   -3.8169 H   0  0  0  0  0
    6.0265    4.0488   -3.6483 H   0  0  0  0  0
    7.3273    1.8695   -2.7341 H   0  0  0  0  0
    5.5247    0.3346   -3.5812 H   0  0  0  0  0
    6.8184   -1.4220   -5.6577 H   0  0  0  0  0
    8.3796   -0.7885   -3.6169 H   0  0  0  0  0
    8.3787   -3.1837   -1.8416 H   0  0  0  0  0
    6.2408   -2.3772   -1.1504 H   0  0  0  0  0
   10.4680   -0.9381   -1.6943 H   0  0  0  0  0
   10.5261   -2.0948   -3.0151 H   0  0  0  0  0
   11.2113   -4.2455   -2.6828 H   0  0  0  0  0
   11.6338   -4.8045   -1.0932 H   0  0  0  0  0
    4.2552   -1.0516   -5.7900 H   0  0  0  0  0
    4.1424   -1.7628   -4.1936 H   0  0  0  0  0
    5.4510   -3.8322   -5.3270 H   0  0  0  0  0
    5.0035   -3.0610   -6.8295 H   0  0  0  0  0
    2.7755   -3.4338   -7.7117 H   0  0  0  0  0
    0.5261   -4.4301   -7.4530 H   0  0  0  0  0
   -0.1877   -5.3542   -5.2660 H   0  0  0  0  0
    1.3627   -5.2957   -3.3283 H   0  0  0  0  0
    3.6129   -4.3048   -3.5703 H   0  0  0  0  0
    8.2782    4.1355   -3.6407 H   0  0  0  0  0
    8.3676    3.3758   -5.2087 H   0  0  0  0  0
   10.1795    1.7807   -5.6946 H   0  0  0  0  0
   12.3417    0.8160   -5.0310 H   0  0  0  0  0
   13.1742    1.0894   -2.7067 H   0  0  0  0  0
   11.8109    2.3243   -1.0450 H   0  0  0  0  0
    9.6257    3.2674   -1.6806 H   0  0  0  0  0
    1.5211    3.6687   -2.6319 H   0  0  0  0  0
    2.2604    2.1559   -2.1326 H   0  0  0  0  0
    2.6097    1.5498   -4.5575 H   0  0  0  0  0
    1.8459    3.0609   -5.0324 H   0  0  0  0  0
   -0.2550    2.4010   -3.8770 H   0  0  0  0  0
    0.4600    0.9068   -3.3205 H   0  0  0  0  0
    0.9434   -1.1065   -7.3640 H   0  0  0  0  0
   -0.2719    0.0390   -7.4883 H   0  0  0  0  0
    1.4548   -0.7589   -4.0567 H   0  0  0  0  0
    1.0834   -1.9480   -5.1696 H   0  0  0  0  0
    8.3478    2.8175    0.7064 H   0  0  0  0  0
    7.8523    2.7388    2.3671 H   0  0  0  0  0
    7.0408    4.7245    3.5808 H   0  0  0  0  0
    7.2387    7.1680    3.7836 H   0  0  0  0  0
    8.0077    8.5243    1.8509 H   0  0  0  0  0
    8.5526    7.4146   -0.2982 H   0  0  0  0  0
    8.3178    4.9728   -0.5381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 76  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 77  1  0  0  0
  6 66  1  0  0  0
  6  7  1  0  0  0
  6 78  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 79  1  0  0  0
 10 80  1  0  0  0
 11 12  1  0  0  0
 11 81  1  0  0  0
 11 82  1  0  0  0
 12 13  1  0  0  0
 12 83  1  0  0  0
 12 84  1  0  0  0
 13 14  1  0  0  0
 13 85  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 86  1  0  0  0
 17 87  1  0  0  0
 18 19  1  0  0  0
 18 88  1  0  0  0
 18 89  1  0  0  0
 19 20  1  0  0  0
 19 90  1  0  0  0
 19 91  1  0  0  0
 20 21  1  0  0  0
 20 92  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 93  1  0  0  0
 24 59  1  0  0  0
 24 25  1  0  0  0
 24 94  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 95  1  0  0  0
 28 52  1  0  0  0
 28 29  1  0  0  0
 28 96  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 97  1  0  0  0
 32 44  1  0  0  0
 32 33  1  0  0  0
 32 98  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 99  1  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 36100  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39101  1  0  0  0
 40 41  1  0  0  0
 40102  1  0  0  0
 40103  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43104  1  0  0  0
 43105  1  0  0  0
 44 45  1  0  0  0
 44106  1  0  0  0
 44107  1  0  0  0
 45 46  1  0  0  0
 45108  1  0  0  0
 45109  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 48 49  2  0  0  0
 48111  1  0  0  0
 49 50  1  0  0  0
 49112  1  0  0  0
 50 51  2  0  0  0
 50113  1  0  0  0
 51114  1  0  0  0
 52 53  1  0  0  0
 52115  1  0  0  0
 52116  1  0  0  0
 53 54  2  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54117  1  0  0  0
 55 56  2  0  0  0
 55118  1  0  0  0
 56 57  1  0  0  0
 56119  1  0  0  0
 57 58  2  0  0  0
 57120  1  0  0  0
 58121  1  0  0  0
 59 60  1  0  0  0
 59122  1  0  0  0
 59123  1  0  0  0
 60 61  1  0  0  0
 60124  1  0  0  0
 60125  1  0  0  0
 61 62  1  0  0  0
 61126  1  0  0  0
 61127  1  0  0  0
 62 63  2  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64128  1  0  0  0
 64129  1  0  0  0
 65130  1  0  0  0
 65131  1  0  0  0
 66 67  1  0  0  0
 66132  1  0  0  0
 66133  1  0  0  0
 67 68  2  0  0  0
 67 72  1  0  0  0
 68 69  1  0  0  0
 68134  1  0  0  0
 69 70  2  0  0  0
 69135  1  0  0  0
 70 71  1  0  0  0
 70136  1  0  0  0
 71 72  2  0  0  0
 71137  1  0  0  0
 72138  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577991

>  <PubChem CID>
122178162

>  <Formula>
C51H66N12O9

>  <Molecular Weight>
991.164000

>  <IUPAC Name>


>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC4=CC=CC=C4)CC5=CC=CC=C5)CCCN=C(N)N)CC6=CC=CC=C6

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC4=CC=CC=C4)CC5=CC=CC=C5)CCCN=C(N)N)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C51H66N12O9/c1-31-43(65)61-39(29-34-18-9-4-10-19-34)49(71)63-27-13-22-41(63)50(72)62-26-12-21-40(62)48(70)58-35(20-11-25-55-51(53)54)44(66)59-37(28-33-16-7-3-8-17-33)47(69)57-36(24-23-32-14-5-2-6-15-32)45(67)60-38(30-42(52)64)46(68)56-31/h2-10,14-19,31,35-41H,11-13,20-30H2,1H3,(H2,52,64)(H,56,68)(H,57,69)(H,58,70)(H,59,66)(H,60,67)(H,61,65)(H4,53,54,55)/t31-,35-,36?,37-,38-,39-,40-,41+/m0/s1

>  <InChI Key>
BWTFBDOLYUCQEU-UZKRJQGBSA-N

