
 CHEMBL311649

102112  0  0  0  0  0  0  0  0999 V2000
    9.5988   -1.5770   -4.0751 C   0  0  0  0  0
    9.8600   -0.8921   -2.9483 C   0  0  0  0  0
    9.3277    0.4772   -2.6690 C   0  0  0  0  0
   10.2127    1.6037   -1.8954 N   0  0  0  0  0
   10.3863    2.5837   -3.0183 C   0  0  0  0  0
    8.8934    3.1426   -3.0544 C   0  0  0  0  0
    8.2895    3.0169   -1.5878 C   0  0  0  0  0
    9.5808    2.8124   -0.8936 C   0  0  0  0  0
    9.5885    2.4623    0.5715 C   0  0  0  0  0
    9.1933    1.0229    0.6948 C   0  0  0  0  0
    7.7588    0.7553    0.1253 C   0  0  0  0  0
    7.3279    1.9293   -0.8855 C   0  0  0  0  0
    5.9832    2.1075   -1.3891 N   0  0  0  0  0
    5.3773    1.5599   -2.6041 C   0  0  0  0  0
    5.6567    0.0598   -3.0276 C   0  0  0  0  0
    4.3990   -0.4304   -3.9092 C   0  0  0  0  0
    4.6655   -1.9037   -4.4069 C   0  0  0  0  0
    4.2861   -2.7516   -3.1890 C   0  0  0  0  0
    5.1560   -2.6431   -1.9230 C   0  0  0  0  0
    6.0858   -1.2622   -2.1051 C   0  0  0  0  0
    7.3522   -1.4019   -1.2821 N   0  0  0  0  0
    7.3214   -0.7535    0.0562 C   0  0  0  0  0
    7.9270   -1.5615    1.0840 O   0  0  0  0  0
    9.3113   -1.6511    1.4132 C   0  0  0  0  0
   10.3384   -1.0762    0.4622 C   0  0  0  0  0
   10.3042    0.2084    0.0699 C   0  0  0  0  0
   11.1776    0.8816   -1.0089 C   0  0  0  0  0
    7.4255   -2.8709   -1.2578 C   0  0  0  0  0
    8.5666   -3.6318   -0.9906 C   0  0  0  0  0
    8.5314   -5.0295   -1.0747 C   0  0  0  0  0
    7.3751   -5.6969   -1.4740 C   0  0  0  0  0
    6.2405   -4.9669   -1.7965 C   0  0  0  0  0
    6.2849   -3.5787   -1.6890 C   0  0  0  0  0
    4.0965   -2.8458   -0.7990 C   0  0  0  0  0
    2.6979   -2.6014   -1.4276 C   0  0  0  0  0
    2.7965   -2.8724   -2.9914 N   0  0  0  0  0
    2.0155   -1.5772   -3.7556 C   0  0  0  0  0
    2.8825   -0.2935   -4.0478 C   0  0  0  0  0
    2.3763    0.9549   -4.0111 C   0  0  0  0  0
    3.2578    2.1354   -3.7084 C   0  0  0  0  0
    3.9911    1.8613   -2.5176 O   0  0  0  0  0
    2.0864   -4.1248   -3.3784 C   0  0  0  0  0
    2.6105   -5.3916   -2.7840 C   0  0  0  0  0
    2.1407   -5.9562   -1.6601 C   0  0  0  0  0
    6.0017    3.5887   -1.4732 C   0  0  0  0  0
    4.8928    4.4131   -1.4248 C   0  0  0  0  0
    5.0913    5.7967   -1.4038 C   0  0  0  0  0
    6.3877    6.3417   -1.4036 C   0  0  0  0  0
    7.5144    5.5170   -1.4312 C   0  0  0  0  0
    7.3129    4.1456   -1.4741 C   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    9.8549   -2.6313   -4.1421 H   0  0  0  0  0
    9.0402   -1.1543   -4.9044 H   0  0  0  0  0
   10.3013   -1.4595   -2.1439 H   0  0  0  0  0
    9.0973    0.8646   -3.6686 H   0  0  0  0  0
    8.3826    0.4320   -2.1770 H   0  0  0  0  0
   10.7195    2.1020   -3.9429 H   0  0  0  0  0
   11.1294    3.3418   -2.7378 H   0  0  0  0  0
    8.2530    2.6534   -3.7939 H   0  0  0  0  0
    8.9757    4.1891   -3.3809 H   0  0  0  0  0
   10.2448    3.6861   -0.9811 H   0  0  0  0  0
   10.5856    2.6305    1.0021 H   0  0  0  0  0
    8.9252    3.1228    1.1424 H   0  0  0  0  0
    9.1723    0.8356    1.7772 H   0  0  0  0  0
    7.1634    1.0106    1.0282 H   0  0  0  0  0
    7.1615    2.5326    0.0406 H   0  0  0  0  0
    5.7756    2.1442   -3.4481 H   0  0  0  0  0
    6.4990    0.1711   -3.7302 H   0  0  0  0  0
    4.0164   -0.3415   -2.8661 H   0  0  0  0  0
    5.7020   -2.0543   -4.7235 H   0  0  0  0  0
    4.0635   -2.1635   -5.2870 H   0  0  0  0  0
    4.0747   -1.8684   -2.6985 H   0  0  0  0  0
    6.6192   -1.6318   -3.0045 H   0  0  0  0  0
    6.2609   -0.7511    0.3443 H   0  0  0  0  0
    9.5336   -2.7149    1.5564 H   0  0  0  0  0
    9.4543   -1.2194    2.4117 H   0  0  0  0  0
   11.1047   -1.7524    0.0958 H   0  0  0  0  0
   11.8714    1.6130   -0.5807 H   0  0  0  0  0
   11.7671    0.1808   -1.6064 H   0  0  0  0  0
    9.4975   -3.1670   -0.7349 H   0  0  0  0  0
    9.4196   -5.6044   -0.8234 H   0  0  0  0  0
    7.3585   -6.7823   -1.5225 H   0  0  0  0  0
    5.3311   -5.4863   -2.0822 H   0  0  0  0  0
    4.2657   -2.1758    0.0504 H   0  0  0  0  0
    4.1045   -3.8693   -0.4065 H   0  0  0  0  0
    2.5980   -1.5421   -1.4223 H   0  0  0  0  0
    1.8550   -3.1426   -0.9951 H   0  0  0  0  0
    1.7200   -1.9949   -4.7248 H   0  0  0  0  0
    1.1156   -1.3838   -3.1672 H   0  0  0  0  0
    1.3046    1.1083   -3.8829 H   0  0  0  0  0
    2.6225    3.0034   -3.5035 H   0  0  0  0  0
    3.9037    2.3898   -4.5558 H   0  0  0  0  0
    2.1511   -4.2041   -4.4705 H   0  0  0  0  0
    1.0266   -3.9869   -3.1279 H   0  0  0  0  0
    3.3720   -5.9177   -3.3507 H   0  0  0  0  0
    1.3556   -5.4885   -1.0669 H   0  0  0  0  0
    2.5345   -6.8974   -1.2912 H   0  0  0  0  0
    3.8882    4.0011   -1.3422 H   0  0  0  0  0
    4.2249    6.4535   -1.3536 H   0  0  0  0  0
    6.5028    7.4239   -1.3683 H   0  0  0  0  0
    8.5046    5.9599   -1.4289 H   0  0  0  0  0
  1  2  2  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 58  1  0  0  0
  5 59  1  0  0  0
  6  7  1  0  0  0
  6 60  1  0  0  0
  6 61  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
  9 64  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 65  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 66  1  0  0  0
 12 13  1  0  0  0
 12 67  1  0  0  0
 13 45  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 68  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 69  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 70  1  0  0  0
 17 18  1  0  0  0
 17 71  1  0  0  0
 17 72  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 73  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 75  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 76  1  0  0  0
 24 77  1  0  0  0
 25 26  2  0  0  0
 25 78  1  0  0  0
 26 27  1  0  0  0
 27 79  1  0  0  0
 27 80  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 81  1  0  0  0
 30 31  2  0  0  0
 30 82  1  0  0  0
 31 32  1  0  0  0
 31 83  1  0  0  0
 32 33  2  0  0  0
 32 84  1  0  0  0
 34 35  1  0  0  0
 34 85  1  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 35 88  1  0  0  0
 36 42  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 89  1  0  0  0
 37 90  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 91  1  0  0  0
 40 41  1  0  0  0
 40 92  1  0  0  0
 40 93  1  0  0  0
 42 43  1  0  0  0
 42 94  1  0  0  0
 42 95  1  0  0  0
 43 44  2  0  0  0
 43 96  1  0  0  0
 44 97  1  0  0  0
 44 98  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 99  1  0  0  0
 47 48  2  0  0  0
 47100  1  0  0  0
 48 49  1  0  0  0
 48101  1  0  0  0
 49 50  2  0  0  0
 49102  1  0  0  0
M  CHG  4   4   1  36   1  51  -1  52  -1
M  END

>  <Chemical Name>
CHEMBL311649

>  <PubChem CID>
44319051

>  <Formula>
C44H50Br2N4O2

>  <Molecular Weight>
826.718000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CC[N+]12CCC34C1CC5C6C3N(C7C8C9CC1C3(C8N(C6OCC=C5C2)C2=CC=CC=C23)CC[N+]1(CC9=CCO7)CC=C)C1=CC=CC=C41.[Br-].[Br-]

>  <Isomeric SMILES>
C=CC[N+]12CCC34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N([C@H]7[C@@H]8[C@H]9C[C@H]1C3([C@H]8N([C@@H]6OCC=C5C2)C2=CC=CC=C23)CC[N+]1(CC9=CCO7)CC=C)C1=CC=CC=C41.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43?,44?,47?,48?;;/m0../s1

>  <InChI Key>
IULOHWLFKDQAPI-KPKTWUHESA-L

