
 Methoctramine

112109  0  0  0  0  0  0  0  0999 V2000
    4.5352   -0.5370    2.9032 C   0  0  0  0  0
    3.4428    0.3008    2.9990 O   0  0  0  0  0
    2.8830    1.2015    2.1345 C   0  0  0  0  0
    2.1096    2.2071    2.7326 C   0  0  0  0  0
    1.4573    3.1742    1.9702 C   0  0  0  0  0
    1.5587    3.1541    0.5862 C   0  0  0  0  0
    2.3112    2.1681   -0.0460 C   0  0  0  0  0
    2.9848    1.1750    0.6987 C   0  0  0  0  0
    3.7254    0.1183   -0.0909 C   0  0  0  0  0
    3.1356   -1.1932    0.1873 N   0  0  0  0  0
    3.9556   -2.2817   -0.3524 C   0  0  0  0  0
    3.1780   -3.5983   -0.2717 C   0  0  0  0  0
    4.0244   -4.7880   -0.7318 C   0  0  0  0  0
    3.1818   -6.0667   -0.7317 C   0  0  0  0  0
    4.0163   -7.2899   -1.1240 C   0  0  0  0  0
    3.1364   -8.5415   -1.1704 C   0  0  0  0  0
    3.9410   -9.7196   -1.5099 N   0  0  0  0  0
    3.0790  -10.9003   -1.6302 C   0  0  0  0  0
    3.9147  -12.1491   -1.9243 C   0  0  0  0  0
    3.0097  -13.3782   -2.0579 C   0  0  0  0  0
    3.8251  -14.6513   -2.3056 C   0  0  0  0  0
    2.8974  -15.8649   -2.4245 C   0  0  0  0  0
    3.6915  -17.1598   -2.6269 C   0  0  0  0  0
    2.7423  -18.3580   -2.7370 C   0  0  0  0  0
    3.5117  -19.6706   -2.9037 C   0  0  0  0  0
    2.5650  -20.7865   -3.0014 N   0  0  0  0  0
    3.2688  -22.0703   -3.0896 C   0  0  0  0  0
    2.2535  -23.2111   -3.2086 C   0  0  0  0  0
    2.9512  -24.5704   -3.3401 C   0  0  0  0  0
    1.9219  -25.6964   -3.5000 C   0  0  0  0  0
    2.6125  -27.0483   -3.7166 C   0  0  0  0  0
    1.5872  -28.1794   -3.8637 C   0  0  0  0  0
    2.2669  -29.4526   -4.1346 N   0  0  0  0  0
    1.3332  -30.5793   -4.0192 C   0  0  0  0  0
    2.0520  -31.8706   -4.3310 C   0  0  0  0  0
    2.3166  -32.7786   -3.2922 C   0  0  0  0  0
    2.9991  -33.9664   -3.5491 C   0  0  0  0  0
    3.4215  -34.2650   -4.8426 C   0  0  0  0  0
    3.1546  -33.3827   -5.8917 C   0  0  0  0  0
    2.4612  -32.1733   -5.6500 C   0  0  0  0  0
    2.1689  -31.2913   -6.6474 O   0  0  0  0  0
    2.1504  -31.5441   -8.0096 C   0  0  0  0  0
    1.7485   -3.5513   -4.0060 Cl  0  0  0  0  0
    1.5035   -1.1451    7.3369 Cl  0  0  0  0  0
    3.8589    1.8830   -5.2065 Cl  0  0  0  0  0
   -0.4202    5.0823   -3.3948 Cl  0  0  0  0  0
    5.1917   -0.3509    3.7764 H   0  0  0  0  0
    5.1716   -0.3635    2.0312 H   0  0  0  0  0
    4.1983   -1.5919    2.9439 H   0  0  0  0  0
    2.0123    2.2377    3.8111 H   0  0  0  0  0
    0.8653    3.9385    2.4580 H   0  0  0  0  0
    1.0443    3.9028   -0.0034 H   0  0  0  0  0
    2.3588    2.1709   -1.1282 H   0  0  0  0  0
    4.8098    0.1578    0.1094 H   0  0  0  0  0
    3.6515    0.3128   -1.1856 H   0  0  0  0  0
    2.1842   -1.2098   -0.2528 H   0  0  0  0  0
    4.8886   -2.3609    0.2466 H   0  0  0  0  0
    4.2226   -2.0868   -1.4164 H   0  0  0  0  0
    2.2752   -3.5133   -0.9153 H   0  0  0  0  0
    2.8511   -3.7713    0.7777 H   0  0  0  0  0
    4.8910   -4.9030   -0.0431 H   0  0  0  0  0
    4.4048   -4.6064   -1.7614 H   0  0  0  0  0
    2.3442   -5.9423   -1.4533 H   0  0  0  0  0
    2.7565   -6.2326    0.2834 H   0  0  0  0  0
    4.8272   -7.4309   -0.3767 H   0  0  0  0  0
    4.4732   -7.1317   -2.1253 H   0  0  0  0  0
    2.3465   -8.3893   -1.9399 H   0  0  0  0  0
    2.6499   -8.6893   -0.1790 H   0  0  0  0  0
    4.6315   -9.8806   -0.7380 H   0  0  0  0  0
    2.3548  -10.7468   -2.4616 H   0  0  0  0  0
    2.5131  -11.0586   -0.6835 H   0  0  0  0  0
    4.6336  -12.3095   -1.0910 H   0  0  0  0  0
    4.4854  -12.0006   -2.8672 H   0  0  0  0  0
    2.3008  -13.2219   -2.9012 H   0  0  0  0  0
    2.4254  -13.5029   -1.1190 H   0  0  0  0  0
    4.5255  -14.8058   -1.4551 H   0  0  0  0  0
    4.4156  -14.5418   -3.2419 H   0  0  0  0  0
    2.2068  -15.7151   -3.2842 H   0  0  0  0  0
    2.2943  -15.9551   -1.4938 H   0  0  0  0  0
    4.3737  -17.3082   -1.7610 H   0  0  0  0  0
    4.3000  -17.0828   -3.5548 H   0  0  0  0  0
    2.0695  -18.2117   -3.6104 H   0  0  0  0  0
    2.1214  -18.4240   -1.8159 H   0  0  0  0  0
    4.1717  -19.8133   -2.0189 H   0  0  0  0  0
    4.1408  -19.6205   -3.8212 H   0  0  0  0  0
    1.9898  -20.6566   -3.8686 H   0  0  0  0  0
    3.8839  -22.2255   -2.1757 H   0  0  0  0  0
    3.9364  -22.0767   -3.9815 H   0  0  0  0  0
    1.6279  -23.0414   -4.1118 H   0  0  0  0  0
    1.5939  -23.2117   -2.3124 H   0  0  0  0  0
    3.5754  -24.7607   -2.4398 H   0  0  0  0  0
    3.6103  -24.5492   -4.2357 H   0  0  0  0  0
    1.2780  -25.4829   -4.3816 H   0  0  0  0  0
    1.2822  -25.7410   -2.5918 H   0  0  0  0  0
    3.2750  -27.2666   -2.8494 H   0  0  0  0  0
    3.2357  -26.9976   -4.6373 H   0  0  0  0  0
    0.8981  -27.9520   -4.7064 H   0  0  0  0  0
    0.9958  -28.2404   -2.9208 H   0  0  0  0  0
    3.0153  -29.5955   -3.4147 H   0  0  0  0  0
    0.4650  -30.4611   -4.7047 H   0  0  0  0  0
    0.9370  -30.6075   -2.9780 H   0  0  0  0  0
    2.0047  -32.5588   -2.2788 H   0  0  0  0  0
    3.2093  -34.6546   -2.7393 H   0  0  0  0  0
    3.9570  -35.1862   -5.0350 H   0  0  0  0  0
    3.5039  -33.6495   -6.8772 H   0  0  0  0  0
    1.1562  -31.2477   -8.4098 H   0  0  0  0  0
    2.2828  -32.6115   -8.2696 H   0  0  0  0  0
    2.9279  -30.9386   -8.5116 H   0  0  0  0  0
    2.8122   -2.8074   -3.5518 H   0  0  0  0  0
    1.0382    0.0921    6.9562 H   0  0  0  0  0
    4.2669    1.3022   -4.0283 H   0  0  0  0  0
    0.5368    4.8599   -2.4325 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  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 50  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7  8  2  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 12 60  1  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 15  1  0  0  0
 14 63  1  0  0  0
 14 64  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 16 68  1  0  0  0
 17 18  1  0  0  0
 17 69  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 20  1  0  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 76  1  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 78  1  0  0  0
 22 79  1  0  0  0
 23 24  1  0  0  0
 23 80  1  0  0  0
 23 81  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 24 83  1  0  0  0
 25 26  1  0  0  0
 25 84  1  0  0  0
 25 85  1  0  0  0
 26 27  1  0  0  0
 26 86  1  0  0  0
 27 28  1  0  0  0
 27 87  1  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 89  1  0  0  0
 28 90  1  0  0  0
 29 30  1  0  0  0
 29 91  1  0  0  0
 29 92  1  0  0  0
 30 31  1  0  0  0
 30 93  1  0  0  0
 30 94  1  0  0  0
 31 32  1  0  0  0
 31 95  1  0  0  0
 31 96  1  0  0  0
 32 33  1  0  0  0
 32 97  1  0  0  0
 32 98  1  0  0  0
 33 34  1  0  0  0
 33 99  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 34101  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
 37103  1  0  0  0
 38 39  1  0  0  0
 38104  1  0  0  0
 39 40  2  0  0  0
 39105  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42106  1  0  0  0
 42107  1  0  0  0
 42108  1  0  0  0
 43109  1  0  0  0
 44110  1  0  0  0
 45111  1  0  0  0
 46112  1  0  0  0
M  END

>  <Chemical Name>
Methoctramine

>  <PubChem CID>
107759

>  <Formula>
C36H66Cl4N4O2

>  <Molecular Weight>
728.750000

>  <IUPAC Name>
N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine;tetrahydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H

>  <InChI Key>
CDKGGOUDHGSFAF-UHFFFAOYSA-N

