
 CHEMBL264005

 83 84  0  0  0  0  0  0  0  0999 V2000
   14.3527    1.8334    4.9189 C   0  0  0  0  0
   13.5100    2.0660    3.7006 C   0  0  0  0  0
   12.1283    2.3131    3.8482 C   0  0  0  0  0
   11.3748    2.5339    2.6998 C   0  0  0  0  0
   11.9401    2.5168    1.4474 C   0  0  0  0  0
   13.2966    2.2687    1.2631 C   0  0  0  0  0
   14.0897    2.0410    2.4036 C   0  0  0  0  0
   10.8570    2.7921    0.5044 C   0  0  0  0  0
   10.9641    2.8545   -0.7106 O   0  0  0  0  0
    9.6970    2.9758    1.1849 N   0  0  0  0  0
    9.9540    2.8079    2.5087 C   0  0  0  0  0
    9.1111    2.8309    3.3917 O   0  0  0  0  0
    8.3965    3.2466    0.5755 C   0  0  0  0  0
    7.8729    4.7079    0.7771 C   0  0  0  0  0
    6.5275    4.8295    0.0251 C   0  0  0  0  0
    7.6094    5.0236    2.2670 C   0  0  0  0  0
    8.8976    5.7157    0.1719 C   0  0  0  0  0
    8.4389    7.1056    0.3006 N   0  0  0  0  0
    9.3465    8.0438   -0.3646 C   0  0  0  0  0
    8.8097    9.4660   -0.1802 C   0  0  0  0  0
    9.7311   10.5136   -0.8049 C   0  0  0  0  0
    9.1622   11.9190   -0.5784 C   0  0  0  0  0
   10.0879   12.9846   -1.1659 C   0  0  0  0  0
    9.5216   14.3901   -0.9506 C   0  0  0  0  0
   10.4423   15.3789   -1.5164 N   0  0  0  0  0
    9.9368   16.7425   -1.3342 C   0  0  0  0  0
   10.9439   17.7353   -1.9173 C   0  0  0  0  0
   10.4548   19.1834   -1.7926 C   0  0  0  0  0
   11.4278   20.1020   -2.3631 N   0  0  0  0  0
   12.0987   21.0687   -1.6886 C   0  0  0  0  0
   11.9717   21.2939   -0.4946 O   0  0  0  0  0
   12.9861   21.7790   -2.6087 C   0  0  0  0  0
   13.8755   22.8336   -2.4203 C   0  0  0  0  0
   14.5999   23.2949   -3.5363 C   0  0  0  0  0
   14.4187   22.6947   -4.8048 C   0  0  0  0  0
   13.5113   21.6314   -4.9649 C   0  0  0  0  0
   12.8088   21.1976   -3.8442 C   0  0  0  0  0
   11.8140   20.1442   -3.6634 C   0  0  0  0  0
   11.3806   19.4110   -4.5403 O   0  0  0  0  0
    1.0144    0.0792    4.2932 Br  0  0  0  0  0
   -0.0643    2.2594   -1.7797 Br  0  0  0  0  0
   15.4150    1.6504    4.6518 H   0  0  0  0  0
   13.9710    0.9516    5.4745 H   0  0  0  0  0
   14.3055    2.7261    5.5779 H   0  0  0  0  0
   11.6633    2.3354    4.8252 H   0  0  0  0  0
   13.7304    2.2532    0.2715 H   0  0  0  0  0
   15.1482    1.8486    2.2823 H   0  0  0  0  0
    7.6612    2.4984    0.9431 H   0  0  0  0  0
    8.4778    3.0866   -0.5235 H   0  0  0  0  0
    6.6586    4.6180   -1.0580 H   0  0  0  0  0
    6.1044    5.8521    0.1247 H   0  0  0  0  0
    5.7841    4.1110    0.4328 H   0  0  0  0  0
    8.5574    5.0963    2.8349 H   0  0  0  0  0
    6.9492    4.2532    2.7196 H   0  0  0  0  0
    7.0916    5.9965    2.3935 H   0  0  0  0  0
    9.0429    5.4724   -0.9052 H   0  0  0  0  0
    9.8824    5.6047    0.6810 H   0  0  0  0  0
    8.4269    7.3600    1.3138 H   0  0  0  0  0
    9.4086    7.8121   -1.4508 H   0  0  0  0  0
   10.3650    7.9699    0.0820 H   0  0  0  0  0
    8.7187    9.6787    0.9078 H   0  0  0  0  0
    7.7993    9.5327   -0.6417 H   0  0  0  0  0
    9.8312   10.3213   -1.8959 H   0  0  0  0  0
   10.7366   10.4428   -0.3335 H   0  0  0  0  0
    9.0482   12.1005    0.5134 H   0  0  0  0  0
    8.1615   11.9920   -1.0595 H   0  0  0  0  0
   10.2097   12.8020   -2.2564 H   0  0  0  0  0
   11.0854   12.9168   -0.6779 H   0  0  0  0  0
    9.4017   14.5721    0.1412 H   0  0  0  0  0
    8.5252   14.4675   -1.4425 H   0  0  0  0  0
   10.5381   15.1939   -2.5437 H   0  0  0  0  0
    9.7995   16.9566   -0.2506 H   0  0  0  0  0
    8.9589   16.8581   -1.8543 H   0  0  0  0  0
   11.0987   17.4862   -2.9874 H   0  0  0  0  0
   11.9143   17.6276   -1.3852 H   0  0  0  0  0
   10.2952   19.4099   -0.7148 H   0  0  0  0  0
    9.4835   19.3076   -2.3177 H   0  0  0  0  0
   14.0069   23.2846   -1.4458 H   0  0  0  0  0
   15.2994   24.1125   -3.4229 H   0  0  0  0  0
   14.9808   23.0549   -5.6563 H   0  0  0  0  0
   13.3643   21.1642   -5.9303 H   0  0  0  0  0
    2.4627    0.5065    4.0537 H   0  0  0  0  0
   -0.4539    1.3053   -2.9092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 26 27  1  0  0  0
 26 72  1  0  0  0
 26 73  1  0  0  0
 27 28  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 28 29  1  0  0  0
 28 76  1  0  0  0
 28 77  1  0  0  0
 29 38  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 78  1  0  0  0
 34 35  2  0  0  0
 34 79  1  0  0  0
 35 36  1  0  0  0
 35 80  1  0  0  0
 36 37  2  0  0  0
 36 81  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 40 82  1  0  0  0
 41 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264005

>  <PubChem CID>
49797105

>  <Formula>
C31H42Br2N4O4

>  <Molecular Weight>
694.509000

>  <IUPAC Name>
2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propylamino]hexylamino]-2,2-dimethylpropyl]-5-methylisoindole-1,3-dione;dihydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(=O)N(C2=O)CC(C)(C)CNCCCCCCNCCCN3C(=O)C4=CC=CC=C4C3=O.Br.Br

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C(=O)N(C2=O)CC(C)(C)CNCCCCCCNCCCN3C(=O)C4=CC=CC=C4C3=O.Br.Br

>  <InChI Std. ID>
InChI=1S/C31H40N4O4.2BrH/c1-22-13-14-25-26(19-22)30(39)35(29(25)38)21-31(2,3)20-33-16-9-5-4-8-15-32-17-10-18-34-27(36)23-11-6-7-12-24(23)28(34)37;;/h6-7,11-14,19,32-33H,4-5,8-10,15-18,20-21H2,1-3H3;2*1H

>  <InChI Key>
GQERWEVIIMMRMV-UHFFFAOYSA-N

