
 CHEMBL8518

 98100  0  0  0  0  0  0  0  0999 V2000
   -1.5878   -0.4341    5.8157 C   0  0  0  0  0
   -0.7982    0.8301    6.2540 C   0  0  0  0  0
   -1.6182    2.0342    5.7574 C   0  0  0  0  0
   -0.6818    0.8227    7.7971 C   0  0  0  0  0
   -1.8803    1.0191    8.6043 N   0  0  0  0  0
   -2.0189    2.1174    9.4199 C   0  0  0  0  0
   -1.3342    3.1270    9.4552 O   0  0  0  0  0
   -3.0799    1.8157   10.3772 C   0  0  0  0  0
   -3.5467    2.5460   11.4539 C   0  0  0  0  0
   -4.4991    1.9370   12.2780 C   0  0  0  0  0
   -4.9530    0.6288   12.0089 C   0  0  0  0  0
   -4.4510   -0.0958   10.9228 C   0  0  0  0  0
   -3.5099    0.5262   10.1246 C   0  0  0  0  0
   -2.6912   -0.0005    9.0324 C   0  0  0  0  0
   -2.6763   -1.1692    8.7077 O   0  0  0  0  0
    0.6093    0.7038    5.5327 C   0  0  0  0  0
    1.7903    1.7203    5.8231 N   0  0  0  0  0
    1.3646    3.1410    5.4953 C   0  0  0  0  0
    2.3129    1.6119    7.2477 C   0  0  0  0  0
    2.9562    1.2988    4.8243 C   0  0  0  0  0
    4.1383    2.2948    4.8201 C   0  0  0  0  0
    5.4532    1.7350    4.2632 C   0  0  0  0  0
    5.3987    1.4236    2.7663 C   0  0  0  0  0
    6.7894    1.0886    2.2212 C   0  0  0  0  0
    6.9017    0.9040    0.6986 C   0  0  0  0  0
    6.3477   -0.3976    0.1075 N   0  0  0  0  0
    6.5745   -1.6149    0.9808 C   0  0  0  0  0
    4.7878   -0.2643   -0.0986 C   0  0  0  0  0
    6.9266   -0.6343   -1.3228 C   0  0  0  0  0
    8.4175   -1.0082   -1.3405 C   0  0  0  0  0
    8.8986   -1.3205   -2.7690 C   0  0  0  0  0
   10.3127   -1.7140   -2.7905 N   0  0  0  0  0
   11.2667   -0.7155   -2.9911 C   0  0  0  0  0
   10.9804    0.4710   -3.1307 O   0  0  0  0  0
   12.6914   -1.1277   -2.9809 C   0  0  0  0  0
   13.6907   -0.1750   -3.2213 C   0  0  0  0  0
   15.0335   -0.5419   -3.1650 C   0  0  0  0  0
   15.3827   -1.8597   -2.8704 C   0  0  0  0  0
   14.3936   -2.8282   -2.6399 C   0  0  0  0  0
   13.0272   -2.4569   -2.7003 C   0  0  0  0  0
   12.0462   -3.4259   -2.4641 C   0  0  0  0  0
   12.4035   -4.7512   -2.1814 C   0  0  0  0  0
   13.7468   -5.1138   -2.1189 C   0  0  0  0  0
   14.7360   -4.1566   -2.3433 C   0  0  0  0  0
   10.6154   -3.0421   -2.4846 C   0  0  0  0  0
    9.7605   -3.8755   -2.1934 O   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
   -1.5748   -0.5502    4.7257 H   0  0  0  0  0
   -2.6387   -0.3847    6.1201 H   0  0  0  0  0
   -1.1549   -1.3426    6.2496 H   0  0  0  0  0
   -1.6129    2.0896    4.6630 H   0  0  0  0  0
   -1.2636    2.9848    6.1537 H   0  0  0  0  0
   -2.6667    1.9549    6.0696 H   0  0  0  0  0
   -0.0290    1.6344    8.0911 H   0  0  0  0  0
   -0.2103   -0.1108    8.1283 H   0  0  0  0  0
   -3.1649    3.5388   11.6698 H   0  0  0  0  0
   -4.8822    2.4694   13.1475 H   0  0  0  0  0
   -5.6866    0.1711   12.6726 H   0  0  0  0  0
   -4.7654   -1.1178   10.7306 H   0  0  0  0  0
    0.4518    0.7483    4.4477 H   0  0  0  0  0
    1.0365   -0.2815    5.7619 H   0  0  0  0  0
    0.9302    3.1581    4.4930 H   0  0  0  0  0
    2.2316    3.8023    5.5567 H   0  0  0  0  0
    0.6599    3.4751    6.2554 H   0  0  0  0  0
    2.2627    0.5675    7.5656 H   0  0  0  0  0
    1.7378    2.2692    7.8996 H   0  0  0  0  0
    3.3450    1.9524    7.3100 H   0  0  0  0  0
    2.5139    1.2323    3.8252 H   0  0  0  0  0
    3.2788    0.3033    5.1509 H   0  0  0  0  0
    4.3697    2.6577    5.8242 H   0  0  0  0  0
    3.8667    3.1812    4.2355 H   0  0  0  0  0
    5.7438    0.8371    4.8229 H   0  0  0  0  0
    6.2377    2.4816    4.4463 H   0  0  0  0  0
    4.9942    2.2852    2.2234 H   0  0  0  0  0
    4.7179    0.5840    2.6315 H   0  0  0  0  0
    7.2115    0.2310    2.7565 H   0  0  0  0  0
    7.4494    1.9314    2.4750 H   0  0  0  0  0
    7.9713    0.9170    0.4688 H   0  0  0  0  0
    6.4456    1.7409    0.1581 H   0  0  0  0  0
    7.6359   -1.6649    1.2458 H   0  0  0  0  0
    6.2682   -2.5072    0.4278 H   0  0  0  0  0
    5.9788   -1.5202    1.8943 H   0  0  0  0  0
    4.6078    0.6637   -0.6456 H   0  0  0  0  0
    4.3241   -0.2607    0.8826 H   0  0  0  0  0
    4.4567   -1.1383   -0.6648 H   0  0  0  0  0
    6.7475    0.2870   -1.8892 H   0  0  0  0  0
    6.3408   -1.4453   -1.7701 H   0  0  0  0  0
    8.6002   -1.8879   -0.7156 H   0  0  0  0  0
    9.0344   -0.2005   -0.9341 H   0  0  0  0  0
    8.7515   -0.4447   -3.4114 H   0  0  0  0  0
    8.3005   -2.1362   -3.1925 H   0  0  0  0  0
   13.4267    0.8565   -3.4482 H   0  0  0  0  0
   15.8095    0.1988   -3.3460 H   0  0  0  0  0
   16.4380   -2.1251   -2.8220 H   0  0  0  0  0
   11.6370   -5.5039   -2.0046 H   0  0  0  0  0
   14.0245   -6.1411   -1.8931 H   0  0  0  0  0
   15.7809   -4.4582   -2.2846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2 16  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
 10 11  2  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 12 13  2  0  0  0
 12 60  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 19 68  1  0  0  0
 20 21  1  0  0  0
 20 69  1  0  0  0
 20 70  1  0  0  0
 21 22  1  0  0  0
 21 71  1  0  0  0
 21 72  1  0  0  0
 22 23  1  0  0  0
 22 73  1  0  0  0
 22 74  1  0  0  0
 23 24  1  0  0  0
 23 75  1  0  0  0
 23 76  1  0  0  0
 24 25  1  0  0  0
 24 77  1  0  0  0
 24 78  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 25 80  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 81  1  0  0  0
 27 82  1  0  0  0
 27 83  1  0  0  0
 28 84  1  0  0  0
 28 85  1  0  0  0
 28 86  1  0  0  0
 29 30  1  0  0  0
 29 87  1  0  0  0
 29 88  1  0  0  0
 30 31  1  0  0  0
 30 89  1  0  0  0
 30 90  1  0  0  0
 31 32  1  0  0  0
 31 91  1  0  0  0
 31 92  1  0  0  0
 32 45  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 93  1  0  0  0
 37 38  2  0  0  0
 37 94  1  0  0  0
 38 39  1  0  0  0
 38 95  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 96  1  0  0  0
 43 44  2  0  0  0
 43 97  1  0  0  0
 44 98  1  0  0  0
 45 46  2  0  0  0
M  CHG  4  17   1  26   1  47  -1  48  -1
M  END

>  <Chemical Name>
CHEMBL8518

>  <PubChem CID>
11104734

>  <Formula>
C38H50Br2N4O4

>  <Molecular Weight>
786.650000

>  <IUPAC Name>
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O.[Br-].[Br-]

>  <Isomeric SMILES>
CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C38H50N4O4.2BrH/c1-38(2,26-40-34(43)29-18-9-10-19-30(29)35(40)44)27-42(5,6)24-12-8-7-11-23-41(3,4)25-15-22-39-36(45)31-20-13-16-28-17-14-21-32(33(28)31)37(39)46;;/h9-10,13-14,16-21H,7-8,11-12,15,22-27H2,1-6H3;2*1H/q+2;;/p-2

>  <InChI Key>
CBUWXPQCZJPYRM-UHFFFAOYSA-L

