
 CHEMBL168304

102103  0  0  0  0  0  0  0  0999 V2000
    1.2018    0.5319    1.4040 C   0  0  0  0  0
    2.6249    0.5265    0.9307 C   0  0  0  0  0
    2.9199    0.3791   -0.4293 C   0  0  0  0  0
    4.2463    0.3434   -0.8675 C   0  0  0  0  0
    5.3016    0.4497    0.0480 C   0  0  0  0  0
    5.0034    0.5646    1.4121 C   0  0  0  0  0
    3.6774    0.6028    1.8494 C   0  0  0  0  0
    6.7358    0.3996   -0.4194 C   0  0  0  0  0
    7.2513   -0.9671   -0.3666 N   0  0  0  0  0
    8.6304   -1.0289   -0.8434 C   0  0  0  0  0
    9.1224   -2.4776   -0.8170 C   0  0  0  0  0
   10.5849   -2.5694   -1.2569 C   0  0  0  0  0
   11.0875   -4.0136   -1.2314 C   0  0  0  0  0
   12.5591   -4.0929   -1.6423 C   0  0  0  0  0
   13.0659   -5.5361   -1.6204 C   0  0  0  0  0
   14.4746   -5.5631   -2.0137 N   0  0  0  0  0
   14.9988   -6.9286   -2.0104 C   0  0  0  0  0
   16.4799   -6.9091   -2.3934 C   0  0  0  0  0
   17.0624   -8.3232   -2.4204 C   0  0  0  0  0
   18.5493   -8.3044   -2.7772 C   0  0  0  0  0
   19.1288   -9.7189   -2.8124 C   0  0  0  0  0
   20.6225   -9.6994   -3.1383 C   0  0  0  0  0
   21.1999  -11.1155   -3.1770 C   0  0  0  0  0
   22.7008  -11.0921   -3.4711 C   0  0  0  0  0
   23.2173  -12.4605   -3.4905 N   0  0  0  0  0
   24.6560  -12.4767   -3.7536 C   0  0  0  0  0
   25.1560  -13.9222   -3.7863 C   0  0  0  0  0
   26.6621  -13.9784   -4.0475 C   0  0  0  0  0
   27.1638  -15.4220   -4.1018 C   0  0  0  0  0
   28.6619  -15.4764   -4.4074 C   0  0  0  0  0
   29.1607  -16.9207   -4.4832 C   0  0  0  0  0
   30.5720  -16.9288   -4.8566 N   0  0  0  0  0
   31.1002  -18.2897   -4.9134 C   0  0  0  0  0
   32.5595  -18.2768   -5.2988 C   0  0  0  0  0
   33.5600  -18.3024   -4.3189 C   0  0  0  0  0
   34.9089  -18.2703   -4.6819 C   0  0  0  0  0
   35.2815  -18.2041   -6.0297 C   0  0  0  0  0
   34.2839  -18.1686   -7.0093 C   0  0  0  0  0
   32.9351  -18.1983   -6.6466 C   0  0  0  0  0
   36.7332  -18.1737   -6.4050 C   0  0  0  0  0
    0.5402    0.9659    0.6469 H   0  0  0  0  0
    1.0947    1.1346    2.3119 H   0  0  0  0  0
    0.8740   -0.4903    1.6166 H   0  0  0  0  0
    2.1174    0.2897   -1.1578 H   0  0  0  0  0
    4.4510    0.2290   -1.9293 H   0  0  0  0  0
    5.8085    0.6158    2.1419 H   0  0  0  0  0
    3.4728    0.6886    2.9140 H   0  0  0  0  0
    7.3393    1.0613    0.2149 H   0  0  0  0  0
    6.7962    0.7996   -1.4397 H   0  0  0  0  0
    6.6550   -1.5663   -0.9359 H   0  0  0  0  0
    9.2728   -0.4149   -0.2013 H   0  0  0  0  0
    8.7003   -0.6398   -1.8662 H   0  0  0  0  0
    8.5013   -3.0941   -1.4794 H   0  0  0  0  0
    9.0203   -2.8872    0.1961 H   0  0  0  0  0
   11.2052   -1.9539   -0.5940 H   0  0  0  0  0
   10.6910   -2.1616   -2.2695 H   0  0  0  0  0
   10.4812   -4.6262   -1.9097 H   0  0  0  0  0
   10.9652   -4.4285   -0.2235 H   0  0  0  0  0
   13.1600   -3.4773   -0.9607 H   0  0  0  0  0
   12.6807   -3.6727   -2.6488 H   0  0  0  0  0
   12.4705   -6.1412   -2.3144 H   0  0  0  0  0
   12.9444   -5.9531   -0.6135 H   0  0  0  0  0
   15.0191   -4.9861   -1.3727 H   0  0  0  0  0
   14.4443   -7.5436   -2.7290 H   0  0  0  0  0
   14.8841   -7.3781   -1.0167 H   0  0  0  0  0
   17.0412   -6.2970   -1.6760 H   0  0  0  0  0
   16.6030   -6.4450   -3.3801 H   0  0  0  0  0
   16.5159   -8.9317   -3.1511 H   0  0  0  0  0
   16.9268   -8.7956   -1.4398 H   0  0  0  0  0
   19.0952   -7.7012   -2.0415 H   0  0  0  0  0
   18.6882   -7.8261   -3.7544 H   0  0  0  0  0
   18.5956  -10.3156   -3.5624 H   0  0  0  0  0
   18.9719  -10.2046   -1.8415 H   0  0  0  0  0
   21.1543   -9.1059   -2.3846 H   0  0  0  0  0
   20.7825   -9.2107   -4.1071 H   0  0  0  0  0
   20.6778  -11.7008   -3.9446 H   0  0  0  0  0
   21.0192  -11.6106   -2.2144 H   0  0  0  0  0
   23.2130  -10.5094   -2.6963 H   0  0  0  0  0
   22.8787  -10.6049   -4.4373 H   0  0  0  0  0
   22.7316  -12.9987   -4.2078 H   0  0  0  0  0
   25.1862  -11.9264   -2.9672 H   0  0  0  0  0
   24.8725  -11.9924   -4.7135 H   0  0  0  0  0
   24.6289  -14.4796   -4.5710 H   0  0  0  0  0
   24.9315  -14.4158   -2.8324 H   0  0  0  0  0
   27.1938  -13.4341   -3.2574 H   0  0  0  0  0
   26.8883  -13.4749   -4.9954 H   0  0  0  0  0
   26.6130  -15.9726   -4.8740 H   0  0  0  0  0
   26.9636  -15.9187   -3.1448 H   0  0  0  0  0
   29.2143  -14.9321   -3.6305 H   0  0  0  0  0
   28.8566  -14.9658   -5.3595 H   0  0  0  0  0
   28.5756  -17.4693   -5.2304 H   0  0  0  0  0
   29.0164  -17.4085   -3.5119 H   0  0  0  0  0
   31.1182  -16.3906   -4.1854 H   0  0  0  0  0
   30.5457  -18.8875   -5.6479 H   0  0  0  0  0
   30.9844  -18.7924   -3.9447 H   0  0  0  0  0
   33.2954  -18.3460   -3.2652 H   0  0  0  0  0
   35.6699  -18.2931   -3.9052 H   0  0  0  0  0
   34.5465  -18.1105   -8.0630 H   0  0  0  0  0
   32.1724  -18.1515   -7.4208 H   0  0  0  0  0
   36.8664  -18.0728   -7.4871 H   0  0  0  0  0
   37.2227  -19.1006   -6.0897 H   0  0  0  0  0
   37.2293  -17.3230   -5.9268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 19  1  0  0  0
 18 66  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 19 68  1  0  0  0
 19 69  1  0  0  0
 20 21  1  0  0  0
 20 70  1  0  0  0
 20 71  1  0  0  0
 21 22  1  0  0  0
 21 72  1  0  0  0
 21 73  1  0  0  0
 22 23  1  0  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 23 24  1  0  0  0
 23 76  1  0  0  0
 23 77  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 24 79  1  0  0  0
 25 26  1  0  0  0
 25 80  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 26 82  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 27 84  1  0  0  0
 28 29  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 33  1  0  0  0
 32 93  1  0  0  0
 33 34  1  0  0  0
 33 94  1  0  0  0
 33 95  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 36 37  2  0  0  0
 36 97  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 98  1  0  0  0
 39 99  1  0  0  0
 40100  1  0  0  0
 40101  1  0  0  0
 40102  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168304

>  <PubChem CID>
44380837

>  <Formula>
C36H62N4

>  <Molecular Weight>
550.920000

>  <IUPAC Name>
N,N'-bis[6-[(4-methylphenyl)methylamino]hexyl]octane-1,8-diamine

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=C(C=C2)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=C(C=C2)C

>  <InChI Std. ID>
InChI=1S/C36H62N4/c1-33-17-21-35(22-18-33)31-39-29-15-9-7-13-27-37-25-11-5-3-4-6-12-26-38-28-14-8-10-16-30-40-32-36-23-19-34(2)20-24-36/h17-24,37-40H,3-16,25-32H2,1-2H3

>  <InChI Key>
AODIREMJPSRUGT-UHFFFAOYSA-N

