
 CHEMBL412718

128142  0  0  0  0  0  0  0  0999 V2000
    8.6971   11.2678   -7.9787 C   0  0  0  0  0
    9.3428   10.7399   -6.8310 O   0  0  0  0  0
    8.6275    9.9395   -5.9829 C   0  0  0  0  0
    9.2907    9.5627   -4.8079 C   0  0  0  0  0
    8.6463    8.7316   -3.8866 C   0  0  0  0  0
    7.3308    8.2581   -4.0795 C   0  0  0  0  0
    6.6855    8.6500   -5.2624 C   0  0  0  0  0
    7.3236    9.4858   -6.1988 C   0  0  0  0  0
    6.5983    7.3509   -3.0738 C   0  0  0  0  0
    7.0949    7.4612   -1.5068 N   0  0  0  0  0
    6.8303    8.9387   -1.2634 C   0  0  0  0  0
    5.2655    8.8856   -1.1337 C   0  0  0  0  0
    4.9350    7.5027   -0.4645 C   0  0  0  0  0
    6.2984    7.0606   -0.1148 C   0  0  0  0  0
    6.4789    5.6331    0.3556 C   0  0  0  0  0
    6.4158    4.7661   -0.8664 C   0  0  0  0  0
    4.9502    4.8753   -1.5266 C   0  0  0  0  0
    4.2031    6.2090   -1.0600 C   0  0  0  0  0
    2.8359    6.6641   -1.2565 N   0  0  0  0  0
    1.7808    6.0727   -2.0556 C   0  0  0  0  0
    2.1196    6.1587   -3.5703 C   0  0  0  0  0
    0.7412    6.6897   -4.4426 C   0  0  0  0  0
    1.0163    6.3270   -5.9367 C   0  0  0  0  0
    0.9810    4.7932   -5.8945 C   0  0  0  0  0
    2.0286    3.9703   -5.1915 C   0  0  0  0  0
    2.9153    4.9722   -4.3426 C   0  0  0  0  0
    4.2326    4.2890   -4.0403 N   0  0  0  0  0
    4.7180    3.8755   -2.7150 C   0  0  0  0  0
    5.8944    3.0263   -2.7411 O   0  0  0  0  0
    7.0882    3.4231   -3.4222 C   0  0  0  0  0
    7.9565    4.4470   -2.7761 C   0  0  0  0  0
    7.6409    5.1474   -1.6794 C   0  0  0  0  0
    8.2802    6.5328   -1.4187 C   0  0  0  0  0
    4.2120    3.2282   -5.0805 C   0  0  0  0  0
    5.0954    2.1908   -5.3506 C   0  0  0  0  0
    4.9679    1.3902   -6.5015 C   0  0  0  0  0
    3.9169    1.5772   -7.3905 C   0  0  0  0  0
    2.9364    2.5028   -7.0832 C   0  0  0  0  0
    3.0866    3.2643   -5.9222 C   0  0  0  0  0
    1.1505    2.9330   -4.4052 C   0  0  0  0  0
   -0.1465    2.7924   -5.2535 C   0  0  0  0  0
   -0.3815    4.1587   -5.9940 N   0  0  0  0  0
   -1.3740    5.1515   -5.2417 C   0  0  0  0  0
   -0.6775    5.9653   -4.1055 C   0  0  0  0  0
   -1.1785    5.8315   -2.8653 C   0  0  0  0  0
   -0.5687    6.3286   -1.6124 C   0  0  0  0  0
    0.6662    6.9504   -1.8942 O   0  0  0  0  0
   -0.8490    3.9537   -7.4392 C   0  0  0  0  0
   -2.2532    3.4149   -7.6100 C   0  0  0  0  0
   -2.5649    2.0825   -7.3212 C   0  0  0  0  0
   -3.8612    1.5573   -7.4650 C   0  0  0  0  0
   -4.8795    2.3819   -7.9629 C   0  0  0  0  0
   -4.5810    3.7177   -8.2591 C   0  0  0  0  0
   -3.2871    4.2321   -8.0861 C   0  0  0  0  0
   -6.1454    1.8822   -8.0838 O   0  0  0  0  0
   -6.9066    2.3569   -9.1924 C   0  0  0  0  0
   -3.9241    0.2477   -7.0762 O   0  0  0  0  0
   -5.1423   -0.4658   -7.2465 C   0  0  0  0  0
    2.6312    7.3705   -0.0148 C   0  0  0  0  0
    1.4908    7.5762    0.7396 C   0  0  0  0  0
    1.5738    8.2515    1.9682 C   0  0  0  0  0
    2.7975    8.7164    2.4609 C   0  0  0  0  0
    3.9640    8.5022    1.7400 C   0  0  0  0  0
    3.8602    7.8346    0.5257 C   0  0  0  0  0
   10.5681   10.0384   -4.6460 O   0  0  0  0  0
   11.1449    9.9996   -3.3476 C   0  0  0  0  0
    8.3439   10.4719   -8.6383 H   0  0  0  0  0
    9.4370   11.8542   -8.5335 H   0  0  0  0  0
    7.8837   11.9400   -7.6918 H   0  0  0  0  0
    9.1874    8.4943   -2.9842 H   0  0  0  0  0
    5.6709    8.3217   -5.4805 H   0  0  0  0  0
    6.7791    9.7670   -7.0955 H   0  0  0  0  0
    5.5275    7.5520   -3.1042 H   0  0  0  0  0
    6.6848    6.3336   -3.4357 H   0  0  0  0  0
    7.1481    9.6015   -2.0657 H   0  0  0  0  0
    7.3409    9.2597   -0.3482 H   0  0  0  0  0
    4.7409    9.0184   -2.0851 H   0  0  0  0  0
    4.9748    9.7520   -0.5249 H   0  0  0  0  0
    6.7374    7.6741    0.6869 H   0  0  0  0  0
    7.4366    5.5103    0.8797 H   0  0  0  0  0
    5.7273    5.3562    1.1046 H   0  0  0  0  0
    6.5617    3.7321   -0.5157 H   0  0  0  0  0
    4.4679    4.1798   -0.8008 H   0  0  0  0  0
    3.9991    5.6939   -0.0918 H   0  0  0  0  0
    1.5629    5.0475   -1.7364 H   0  0  0  0  0
    2.7973    7.0236   -3.6727 H   0  0  0  0  0
    0.6327    7.7750   -4.3287 H   0  0  0  0  0
    1.9781    6.7176   -6.2818 H   0  0  0  0  0
    0.2542    6.7470   -6.6019 H   0  0  0  0  0
    0.7591    4.8463   -4.8665 H   0  0  0  0  0
    3.3329    5.6295   -5.1301 H   0  0  0  0  0
    3.9299    3.1907   -2.3657 H   0  0  0  0  0
    6.8622    3.8030   -4.4228 H   0  0  0  0  0
    7.6952    2.5179   -3.5380 H   0  0  0  0  0
    8.8084    4.7454   -3.3875 H   0  0  0  0  0
    8.7609    6.6292   -0.4409 H   0  0  0  0  0
    9.0216    6.7614   -2.1799 H   0  0  0  0  0
    5.9090    1.8959   -4.7101 H   0  0  0  0  0
    5.6992    0.6052   -6.6911 H   0  0  0  0  0
    3.8371    0.9505   -8.2760 H   0  0  0  0  0
    2.0581    2.5647   -7.7133 H   0  0  0  0  0
    0.8928    3.3097   -3.4079 H   0  0  0  0  0
    1.6261    1.9558   -4.2644 H   0  0  0  0  0
   -1.0320    2.5538   -4.6591 H   0  0  0  0  0
    0.0258    2.0330   -6.0209 H   0  0  0  0  0
   -1.7549    5.8580   -5.9903 H   0  0  0  0  0
   -2.2040    4.5374   -4.8816 H   0  0  0  0  0
   -2.1138    5.2922   -2.7072 H   0  0  0  0  0
   -0.4554    5.5276   -0.8768 H   0  0  0  0  0
   -1.2327    7.0897   -1.1793 H   0  0  0  0  0
   -0.1329    3.2839   -7.9266 H   0  0  0  0  0
   -0.7572    4.9276   -7.9346 H   0  0  0  0  0
   -1.7971    1.3851   -6.9881 H   0  0  0  0  0
   -5.3577    4.3909   -8.6174 H   0  0  0  0  0
   -3.1117    5.2746   -8.3450 H   0  0  0  0  0
   -7.7114    1.6381   -9.3756 H   0  0  0  0  0
   -6.3036    2.4226  -10.1047 H   0  0  0  0  0
   -7.3665    3.3211   -8.9558 H   0  0  0  0  0
   -5.4368   -0.5040   -8.2998 H   0  0  0  0  0
   -5.9331   -0.0580   -6.6098 H   0  0  0  0  0
   -4.9668   -1.4966   -6.9212 H   0  0  0  0  0
    0.5184    7.2148    0.4520 H   0  0  0  0  0
    0.6693    8.4125    2.5530 H   0  0  0  0  0
    2.8285    9.2467    3.4109 H   0  0  0  0  0
    4.9093    8.8736    2.1216 H   0  0  0  0  0
   11.3625    8.9703   -3.0449 H   0  0  0  0  0
   10.5010   10.4960   -2.6128 H   0  0  0  0  0
   12.0941   10.5424   -3.3813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  1 69  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 65  1  0  0  0
  5  6  2  0  0  0
  5 70  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 71  1  0  0  0
  8 72  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
  9 74  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 75  1  0  0  0
 11 76  1  0  0  0
 12 13  1  0  0  0
 12 77  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 13 64  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 79  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 15 81  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 82  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 83  1  0  0  0
 18 19  1  0  0  0
 18 84  1  0  0  0
 19 59  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 85  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 86  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 87  1  0  0  0
 23 24  1  0  0  0
 23 88  1  0  0  0
 23 89  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 90  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 91  1  0  0  0
 27 34  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 92  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 93  1  0  0  0
 30 94  1  0  0  0
 31 32  2  0  0  0
 31 95  1  0  0  0
 32 33  1  0  0  0
 33 96  1  0  0  0
 33 97  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 98  1  0  0  0
 36 37  2  0  0  0
 36 99  1  0  0  0
 37 38  1  0  0  0
 37100  1  0  0  0
 38 39  2  0  0  0
 38101  1  0  0  0
 40 41  1  0  0  0
 40102  1  0  0  0
 40103  1  0  0  0
 41 42  1  0  0  0
 41104  1  0  0  0
 41105  1  0  0  0
 42 48  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43106  1  0  0  0
 43107  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45108  1  0  0  0
 46 47  1  0  0  0
 46109  1  0  0  0
 46110  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50113  1  0  0  0
 51 52  2  0  0  0
 51 57  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  2  0  0  0
 53114  1  0  0  0
 54115  1  0  0  0
 55 56  1  0  0  0
 56116  1  0  0  0
 56117  1  0  0  0
 56118  1  0  0  0
 57 58  1  0  0  0
 58119  1  0  0  0
 58120  1  0  0  0
 58121  1  0  0  0
 59 64  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60122  1  0  0  0
 61 62  2  0  0  0
 61123  1  0  0  0
 62 63  1  0  0  0
 62124  1  0  0  0
 63 64  2  0  0  0
 63125  1  0  0  0
 65 66  1  0  0  0
 66126  1  0  0  0
 66127  1  0  0  0
 66128  1  0  0  0
M  CHG  2  10   1  42   1
M  END

>  <Chemical Name>
CHEMBL412718

>  <PubChem CID>
44319263

>  <Formula>
C56H62N4O6+2

>  <Molecular Weight>
887.134000

>  <IUPAC Name>


>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C[N+]23CCC45C2CC6C7C4N(C8C9C1CC2C4(C9N(C7OCC=C6C3)C3=CC=CC=C34)CC[N+]2(CC1=CCO8)CC1=CC(=C(C=C1)OC)OC)C1=CC=CC=C51)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C[N+]23CCC45[C@@H]2C[C@@H]6[C@@H]7[C@@H]4N([C@H]8[C@@H]9[C@H]1C[C@H]2C4([C@H]9N([C@@H]7OCC=C6C3)C3=CC=CC=C34)CC[N+]2(CC1=CCO8)CC1=CC(=C(C=C1)OC)OC)C1=CC=CC=C51)OC

>  <InChI Std. ID>
InChI=1S/C56H62N4O6/c1-61-43-15-13-33(25-45(43)63-3)29-59-21-19-55-39-9-5-7-11-41(39)57-51(55)49-37(27-47(55)59)35(31-59)17-23-65-53(49)58-42-12-8-6-10-40(42)56-20-22-60(30-34-14-16-44(62-2)46(26-34)64-4)32-36-18-24-66-54(57)50(52(56)58)38(36)28-48(56)60/h5-18,25-26,37-38,47-54H,19-24,27-32H2,1-4H3/q+2/t37-,38-,47-,48-,49+,50+,51-,52-,53+,54+,55?,56?,59?,60?/m0/s1

>  <InChI Key>
CECAKDDCVJSYQL-DQRYCHJHSA-N

