
 CHEMBL3230442

 76 76  0  0  0  0  0  0  0  0999 V2000
    8.5386    6.8478   -6.9551 C   0  0  0  0  0
    8.1433    5.9975   -5.7586 C   0  0  0  0  0
    7.9838    6.8430   -4.4947 C   0  0  0  0  0
    7.6199    5.9732   -3.2910 C   0  0  0  0  0
    7.3115    6.8189   -2.0573 C   0  0  0  0  0
    6.9484    5.9515   -0.8718 C   0  0  0  0  0
    5.7741    5.8957   -0.4923 O   0  0  0  0  0
    7.8449    5.1275   -0.2610 N   0  0  0  0  0
    9.2435    5.0116   -0.2912 C   0  0  0  0  0
   10.1210    6.0182   -0.6807 C   0  0  0  0  0
   11.5049    5.8041   -0.6475 C   0  0  0  0  0
   12.0364    4.5862   -0.2235 C   0  0  0  0  0
   11.1660    3.5857    0.1959 C   0  0  0  0  0
    9.7818    3.8039    0.1716 C   0  0  0  0  0
   13.3993    4.5194   -0.2612 O   0  0  0  0  0
   14.0324    3.2760    0.0418 C   0  0  0  0  0
   14.0227    2.3140   -1.1503 C   0  0  0  0  0
   14.7447    2.9041   -2.3785 C   0  0  0  0  0
   14.8052    1.8720   -3.4335 N   0  0  0  0  0
   15.5472    2.3640   -4.6021 C   0  0  0  0  0
   15.5844    1.2858   -5.6944 C   0  0  0  0  0
   16.3033    1.7586   -6.9333 C   0  0  0  0  0
   17.6101    1.3398   -7.1991 C   0  0  0  0  0
   18.2836    1.8041   -8.3318 C   0  0  0  0  0
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   16.3477    3.0791   -8.9790 C   0  0  0  0  0
   15.6780    2.6293   -7.8342 C   0  0  0  0  0
   18.3884    3.0478  -10.3377 O   0  0  0  0  0
   17.8824    4.1305  -11.1079 C   0  0  0  0  0
   19.5502    1.3141   -8.5225 O   0  0  0  0  0
   20.5393    2.3336   -8.3892 C   0  0  0  0  0
   14.6604    1.0857   -0.7768 O   0  0  0  0  0
    0.8127   -0.0547    0.5424 C   0  0  0  0  0
    0.4593   -0.9539    1.2771 O   0  0  0  0  0
    0.3000    1.4047    0.6212 C   0  0  0  0  0
    0.6935    2.2479   -0.1699 O   0  0  0  0  0
   -0.5735    1.6545    1.5931 O   0  0  0  0  0
    1.7084   -0.1741   -0.4627 O   0  0  0  0  0
    8.6219    6.2249   -7.8513 H   0  0  0  0  0
    9.5052    7.3335   -6.7880 H   0  0  0  0  0
    7.7920    7.6244   -7.1496 H   0  0  0  0  0
    8.9035    5.2241   -5.5992 H   0  0  0  0  0
    7.2004    5.4839   -5.9809 H   0  0  0  0  0
    7.2048    7.5977   -4.6573 H   0  0  0  0  0
    8.9172    7.3802   -4.2868 H   0  0  0  0  0
    8.4383    5.2732   -3.0898 H   0  0  0  0  0
    6.7421    5.3593   -3.5302 H   0  0  0  0  0
    6.4392    7.4512   -2.2708 H   0  0  0  0  0
    8.1075    7.5196   -1.8127 H   0  0  0  0  0
    7.3609    4.4683    0.3394 H   0  0  0  0  0
    9.7870    7.0077   -0.9569 H   0  0  0  0  0
   12.1761    6.6081   -0.9427 H   0  0  0  0  0
   11.5193    2.6233    0.5515 H   0  0  0  0  0
    9.1287    2.9988    0.5026 H   0  0  0  0  0
   13.6272    2.8145    0.9504 H   0  0  0  0  0
   15.0738    3.5076    0.2995 H   0  0  0  0  0
   12.9924    2.0702   -1.4323 H   0  0  0  0  0
   15.7673    3.1821   -2.0964 H   0  0  0  0  0
   14.2221    3.7969   -2.7396 H   0  0  0  0  0
   13.8524    1.6407   -3.7226 H   0  0  0  0  0
   16.5728    2.6242   -4.3120 H   0  0  0  0  0
   15.0709    3.2731   -4.9898 H   0  0  0  0  0
   14.5657    0.9858   -5.9726 H   0  0  0  0  0
   16.0710    0.3812   -5.3064 H   0  0  0  0  0
   18.1201    0.6536   -6.5272 H   0  0  0  0  0
   15.8077    3.7334   -9.6551 H   0  0  0  0  0
   14.6555    2.9574   -7.6578 H   0  0  0  0  0
   18.6247    4.3709  -11.8751 H   0  0  0  0  0
   17.7419    5.0238  -10.4896 H   0  0  0  0  0
   16.9550    3.8538  -11.6196 H   0  0  0  0  0
   21.2451    2.0169   -7.6148 H   0  0  0  0  0
   20.1403    3.3143   -8.1034 H   0  0  0  0  0
   21.0833    2.4241   -9.3338 H   0  0  0  0  0
   14.9690    0.7025   -1.6252 H   0  0  0  0  0
   -0.7961    2.6046    1.5193 H   0  0  0  0  0
    1.8256    0.6948   -0.9120 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
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  5 49  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
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 15 16  1  0  0  0
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 17 32  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 21 64  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
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 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
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 27 67  1  0  0  0
 28 29  1  0  0  0
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 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 31 73  1  0  0  0
 32 74  1  0  0  0
 33 38  1  0  0  0
 33 35  1  0  0  0
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 35 36  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230442

>  <PubChem CID>
12541326

>  <Formula>
C27H38N2O9

>  <Molecular Weight>
534.606000

>  <IUPAC Name>
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCC(=O)NC1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCCCC(=O)NC1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H36N2O5.C2H2O4/c1-4-5-6-7-25(29)27-20-9-11-22(12-10-20)32-18-21(28)17-26-15-14-19-8-13-23(30-2)24(16-19)31-3;3-1(4)2(5)6/h8-13,16,21,26,28H,4-7,14-15,17-18H2,1-3H3,(H,27,29);(H,3,4)(H,5,6)

>  <InChI Key>
ASEOCMJZPNWOAL-UHFFFAOYSA-N

