
 Methoctramine

104105  0  0  0  0  0  0  0  0999 V2000
    6.8604    0.5559    1.5139 C   0  0  0  0  0
    5.6245    1.1075    1.9373 O   0  0  0  0  0
    4.8901    1.7936    1.0093 C   0  0  0  0  0
    4.2974    2.9500    1.5429 C   0  0  0  0  0
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    4.6059    1.4140   -0.3146 C   0  0  0  0  0
    5.1022    0.1538   -0.9847 C   0  0  0  0  0
    4.4105   -1.0255   -0.4740 N   0  0  0  0  0
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    4.0740   -3.4377   -0.6493 C   0  0  0  0  0
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    1.3044  -30.5278   -3.4809 C   0  0  0  0  0
    1.9815  -31.8249   -3.8661 C   0  0  0  0  0
    2.6562  -32.5649   -2.8767 C   0  0  0  0  0
    3.3005  -33.7588   -3.1956 C   0  0  0  0  0
    3.2938  -34.2196   -4.5083 C   0  0  0  0  0
    2.6340  -33.4926   -5.5025 C   0  0  0  0  0
    1.9698  -32.3010   -5.1917 C   0  0  0  0  0
    1.2927  -31.5333   -6.1031 O   0  0  0  0  0
    1.0412  -32.1021   -7.3796 C   0  0  0  0  0
    7.5314    0.5349    2.3797 H   0  0  0  0  0
    7.3478    1.1551    0.7367 H   0  0  0  0  0
    6.7225   -0.4814    1.1952 H   0  0  0  0  0
    4.5035    3.2257    2.5753 H   0  0  0  0  0
    2.9904    4.6306    1.2191 H   0  0  0  0  0
    2.4711    3.9810   -1.1201 H   0  0  0  0  0
    3.4625    1.9531   -2.0850 H   0  0  0  0  0
    6.1872    0.0734   -0.8811 H   0  0  0  0  0
    4.9344    0.2258   -2.0680 H   0  0  0  0  0
    3.4188   -0.9480   -0.6944 H   0  0  0  0  0
    5.9767   -2.4120   -0.6175 H   0  0  0  0  0
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    3.0866   -3.3074   -1.1098 H   0  0  0  0  0
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    3.4788   -5.9834    0.1954 H   0  0  0  0  0
    5.2728   -7.4353   -0.7241 H   0  0  0  0  0
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    2.4946   -8.2291   -1.7533 H   0  0  0  0  0
    3.0782   -8.4907   -0.0968 H   0  0  0  0  0
    4.8642   -9.8210   -1.0019 H   0  0  0  0  0
    2.2629  -10.6453   -2.1261 H   0  0  0  0  0
    2.7591  -10.8940   -0.4391 H   0  0  0  0  0
    4.7261  -12.2277   -1.2124 H   0  0  0  0  0
    4.2523  -11.9700   -2.8935 H   0  0  0  0  0
    2.0936  -13.1507   -2.4814 H   0  0  0  0  0
    2.5313  -13.3826   -0.7870 H   0  0  0  0  0
    4.5319  -14.7151   -1.4778 H   0  0  0  0  0
    4.1108  -14.4785   -3.1753 H   0  0  0  0  0
    1.9384  -15.6575   -2.8125 H   0  0  0  0  0
    2.3324  -15.8755   -1.1058 H   0  0  0  0  0
    4.3501  -17.2139   -1.7351 H   0  0  0  0  0
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    1.7844  -18.1592   -3.1199 H   0  0  0  0  0
    2.1445  -18.3694   -1.4040 H   0  0  0  0  0
    4.1727  -19.7131   -1.9855 H   0  0  0  0  0
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    1.6920  -20.5895   -3.3245 H   0  0  0  0  0
    3.9444  -22.1367   -2.2084 H   0  0  0  0  0
    3.5982  -21.9407   -3.9387 H   0  0  0  0  0
    1.3504  -22.9906   -3.6036 H   0  0  0  0  0
    1.6849  -23.1691   -1.8790 H   0  0  0  0  0
    3.6568  -24.6265   -2.4197 H   0  0  0  0  0
    3.3043  -24.4565   -4.1412 H   0  0  0  0  0
    1.0467  -25.4903   -3.7747 H   0  0  0  0  0
    1.4091  -25.6664   -2.0563 H   0  0  0  0  0
    3.3733  -27.1266   -2.6297 H   0  0  0  0  0
    2.9872  -26.9575   -4.3448 H   0  0  0  0  0
    0.7278  -27.9735   -3.9252 H   0  0  0  0  0
    1.1500  -28.1824   -2.2142 H   0  0  0  0  0
    3.0127  -29.5592   -2.9248 H   0  0  0  0  0
    0.4324  -30.3588   -4.1244 H   0  0  0  0  0
    0.9104  -30.6246   -2.4607 H   0  0  0  0  0
    2.6751  -32.2102   -1.8487 H   0  0  0  0  0
    3.8124  -34.3248   -2.4225 H   0  0  0  0  0
    3.8034  -35.1437   -4.7618 H   0  0  0  0  0
    2.6665  -33.8786   -6.5162 H   0  0  0  0  0
    0.4085  -31.4040   -7.9361 H   0  0  0  0  0
    0.4948  -33.0469   -7.2903 H   0  0  0  0  0
    1.9691  -32.2317   -7.9450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
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 42102  1  0  0  0
 42103  1  0  0  0
 42104  1  0  0  0
M  END

>  <Chemical Name>
Methoctramine

>  <PubChem CID>
4108

>  <Formula>
C36H62N4O2

>  <Molecular Weight>
582.918000

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

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C36H62N4O2/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

>  <InChI Key>
RPMBYDYUVKEZJA-UHFFFAOYSA-N

