
 CHEMBL2048965

 60 59  0  0  0  0  0  0  0  0999 V2000
    4.0996   -0.8583   -0.3238 C   0  0  0  0  0
    5.5754   -0.5243   -0.4743 C   0  0  0  0  0
    5.8672    0.9799   -0.5265 C   0  0  0  0  0
    5.5561    1.6935    0.7982 C   0  0  0  0  0
    5.8261    3.1468    0.7773 N   0  0  0  0  0
    5.1756    3.8183    1.9200 C   0  0  0  0  0
    5.6512    3.3907    3.3175 C   0  0  0  0  0
    4.9609    4.2044    4.4136 C   0  0  0  0  0
    5.3740    3.7269    5.7974 C   0  0  0  0  0
    7.2725    3.4280    0.6765 C   0  0  0  0  0
    7.6695    4.9134    0.6218 C   0  0  0  0  0
    9.0830    4.9816    0.4223 O   0  0  0  0  0
    9.5553    6.3218    0.3506 C   0  0  0  0  0
   11.0468    6.3428    0.1724 C   0  0  0  0  0
   11.8362    5.2593    0.0712 C   0  0  0  0  0
   13.2965    5.2850   -0.0893 C   0  0  0  0  0
   14.0493    4.2338    0.4526 C   0  0  0  0  0
   15.4364    4.1928    0.2934 C   0  0  0  0  0
   16.0856    5.1981   -0.4192 C   0  0  0  0  0
   15.3477    6.2409   -0.9758 C   0  0  0  0  0
   13.9598    6.2814   -0.8165 C   0  0  0  0  0
   -0.8082    0.6187   -0.9335 C   0  0  0  0  0
   -1.3256   -0.3319   -0.3819 O   0  0  0  0  0
   -0.5935    2.0083   -0.2824 C   0  0  0  0  0
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   -1.0127    2.1180    0.9770 O   0  0  0  0  0
   -0.3367    0.6245   -2.1995 O   0  0  0  0  0
    3.9521   -1.9407   -0.3936 H   0  0  0  0  0
    3.5067   -0.3834   -1.1117 H   0  0  0  0  0
    3.7104   -0.5359    0.6461 H   0  0  0  0  0
    5.9417   -0.9803   -1.4019 H   0  0  0  0  0
    6.1386   -0.9841    0.3465 H   0  0  0  0  0
    5.2975    1.4400   -1.3427 H   0  0  0  0  0
    6.9280    1.0879   -0.7762 H   0  0  0  0  0
    6.1128    1.2062    1.6081 H   0  0  0  0  0
    4.4900    1.5486    1.0085 H   0  0  0  0  0
    4.0931    3.6455    1.8486 H   0  0  0  0  0
    5.2786    4.9043    1.8104 H   0  0  0  0  0
    6.7348    3.5216    3.4119 H   0  0  0  0  0
    5.4356    2.3282    3.4781 H   0  0  0  0  0
    3.8724    4.1210    4.3146 H   0  0  0  0  0
    5.2186    5.2645    4.3056 H   0  0  0  0  0
    5.0839    2.6827    5.9535 H   0  0  0  0  0
    4.8888    4.3325    6.5689 H   0  0  0  0  0
    6.4573    3.8055    5.9335 H   0  0  0  0  0
    7.6651    2.9841   -0.2455 H   0  0  0  0  0
    7.8278    2.9414    1.4887 H   0  0  0  0  0
    7.4235    5.4218    1.5597 H   0  0  0  0  0
    7.1581    5.4127   -0.2093 H   0  0  0  0  0
    9.2999    6.8518    1.2750 H   0  0  0  0  0
    9.0848    6.8334   -0.4963 H   0  0  0  0  0
   11.4854    7.3366    0.1436 H   0  0  0  0  0
   11.3929    4.2665    0.1263 H   0  0  0  0  0
   13.5594    3.4382    1.0100 H   0  0  0  0  0
   16.0072    3.3738    0.7231 H   0  0  0  0  0
   17.1641    5.1654   -0.5465 H   0  0  0  0  0
   15.8506    7.0203   -1.5421 H   0  0  0  0  0
   13.4037    7.0916   -1.2802 H   0  0  0  0  0
   -0.8163    3.0365    1.2504 H   0  0  0  0  0
    0.0368    1.5097   -2.4164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 17 18  1  0  0  0
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 22 27  1  0  0  0
 22 24  1  0  0  0
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 24 25  2  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048965

>  <PubChem CID>
70696701

>  <Formula>
C21H33NO5

>  <Molecular Weight>
379.497000

>  <IUPAC Name>
N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)CCOCC=CC1=CC=CC=C1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCCN(CCCC)CCOC/C=C/C1=CC=CC=C1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H31NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-13H,3-6,14-18H2,1-2H3;(H,3,4)(H,5,6)/b13-10+;

>  <InChI Key>
BUGANUQTSIOQSA-RSGUCCNWSA-N

