
 CHEMBL2048970

 57 57  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.8736    0.1487   -0.4935 N   0  0  0  0  0
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    4.4024   -3.7488   -4.7803 C   0  0  0  0  0
    4.4450   -2.9822   -3.6148 C   0  0  0  0  0
    3.4588    1.5245   -0.5209 C   0  0  0  0  0
    4.9728    1.5791   -0.2243 C   0  0  0  0  0
    5.4306    2.9116   -0.4730 O   0  0  0  0  0
    6.8405    2.9547   -0.6931 C   0  0  0  0  0
    7.2806    4.4100   -0.7918 C   0  0  0  0  0
    8.7534    4.5113   -1.1846 C   0  0  0  0  0
    9.2583    5.9306   -1.1323 C   0  0  0  0  0
    9.8615    6.4227    0.0330 C   0  0  0  0  0
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    9.5766    8.0984   -2.1764 C   0  0  0  0  0
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    1.0000    0.0000    0.0000 C   0  0  0  0  0
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    0.7670    2.7693    0.4301 O   0  0  0  0  0
    1.8950   -0.0313    1.5816 O   0  0  0  0  0
    0.2935    0.7944    1.1369 H   0  0  0  0  0
    1.2257   -1.5056    0.3166 H   0  0  0  0  0
    0.4294   -0.0656   -1.4409 H   0  0  0  0  0
    2.3562    0.0142   -2.5653 H   0  0  0  0  0
    2.4964   -1.5289   -1.7236 H   0  0  0  0  0
    5.0161   -1.2392   -1.6847 H   0  0  0  0  0
    4.8240    0.2077   -2.6761 H   0  0  0  0  0
    4.0624    0.1054   -5.0069 H   0  0  0  0  0
    3.9912   -1.2615   -7.0593 H   0  0  0  0  0
    4.2082   -3.7284   -6.9255 H   0  0  0  0  0
    4.4949   -4.8303   -4.7226 H   0  0  0  0  0
    4.5707   -3.4814   -2.6566 H   0  0  0  0  0
    3.0294    2.1260    0.2844 H   0  0  0  0  0
    3.2407    2.0374   -1.4649 H   0  0  0  0  0
    5.5416    0.8758   -0.8318 H   0  0  0  0  0
    5.1597    1.3357    0.8283 H   0  0  0  0  0
    7.0677    2.4276   -1.6272 H   0  0  0  0  0
    7.3610    2.4574    0.1336 H   0  0  0  0  0
    7.0978    4.9046    0.1709 H   0  0  0  0  0
    6.6528    4.9406   -1.5192 H   0  0  0  0  0
    8.9005    4.1109   -2.1960 H   0  0  0  0  0
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    9.9760    5.7827    0.9048 H   0  0  0  0  0
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    9.4637    8.7525   -3.0370 H   0  0  0  0  0
    8.6413    6.4262   -3.1475 H   0  0  0  0  0
    0.5841    3.6345    0.0084 H   0  0  0  0  0
    2.8129    0.0430    1.2123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2048970

>  <PubChem CID>
70688414

>  <Formula>
C22H29NO5

>  <Molecular Weight>
387.476000

>  <IUPAC Name>
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1=CC=CC=C1)CCOCCCC2=CC=CC=C2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CCC1=CC=CC=C1)CCOCCCC2=CC=CC=C2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO.C2H2O4/c1-21(15-14-20-11-6-3-7-12-20)16-18-22-17-8-13-19-9-4-2-5-10-19;3-1(4)2(5)6/h2-7,9-12H,8,13-18H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
FCOBTRSOPGLUSI-UHFFFAOYSA-N

