
 CHEMBL3230437

 57 57  0  0  0  0  0  0  0  0999 V2000
    6.0249    0.1794   -4.9466 C   0  0  0  0  0
    6.7543   -0.0918   -3.7547 O   0  0  0  0  0
    6.6184    0.8290   -2.7502 C   0  0  0  0  0
    7.6998    1.0316   -1.8830 C   0  0  0  0  0
    7.6174    2.0084   -0.8830 C   0  0  0  0  0
    6.4473    2.7587   -0.6825 C   0  0  0  0  0
    5.3588    2.5155   -1.5246 C   0  0  0  0  0
    5.4432    1.5601   -2.5453 C   0  0  0  0  0
    6.4434    3.7807    0.4357 C   0  0  0  0  0
    5.1122    4.5013    0.7128 C   0  0  0  0  0
    5.1548    5.5041    1.7788 N   0  0  0  0  0
    5.4204    4.9418    3.1087 C   0  0  0  0  0
    5.4499    6.0656    4.1646 C   0  0  0  0  0
    5.6881    5.5101    5.5763 C   0  0  0  0  0
    6.9738    4.8723    5.5930 O   0  0  0  0  0
    7.5057    4.6246    6.8278 C   0  0  0  0  0
    8.8961    4.4943    6.8594 C   0  0  0  0  0
    9.5572    4.2551    8.0647 C   0  0  0  0  0
    8.8261    4.1284    9.2434 C   0  0  0  0  0
    7.4359    4.2323    9.2133 C   0  0  0  0  0
    6.7743    4.4761    8.0063 C   0  0  0  0  0
    6.5034    6.9919    3.8407 O   0  0  0  0  0
    8.9167    0.4025   -1.9615 O   0  0  0  0  0
    8.8406   -1.0112   -2.1211 C   0  0  0  0  0
   -2.0348    0.6487   -1.0156 C   0  0  0  0  0
   -1.7565    1.5456   -0.2469 O   0  0  0  0  0
   -3.4344    0.4096   -1.6315 C   0  0  0  0  0
   -4.0519   -0.6349   -1.5729 O   0  0  0  0  0
   -3.8972    1.4912   -2.2725 O   0  0  0  0  0
   -1.1330   -0.2453   -1.4449 O   0  0  0  0  0
    6.1174    1.2277   -5.2516 H   0  0  0  0  0
    4.9745   -0.1046   -4.8293 H   0  0  0  0  0
    6.4493   -0.4379   -5.7442 H   0  0  0  0  0
    8.4837    2.1740   -0.2447 H   0  0  0  0  0
    4.4250    3.0608   -1.4142 H   0  0  0  0  0
    4.5680    1.4033   -3.1679 H   0  0  0  0  0
    7.2113    4.5318    0.2096 H   0  0  0  0  0
    6.7576    3.2508    1.3428 H   0  0  0  0  0
    4.3228    3.7730    0.9353 H   0  0  0  0  0
    4.7957    5.0251   -0.1975 H   0  0  0  0  0
    5.8586    6.2203    1.5837 H   0  0  0  0  0
    6.3917    4.4373    3.1065 H   0  0  0  0  0
    4.6447    4.2128    3.3677 H   0  0  0  0  0
    4.5053    6.6210    4.1480 H   0  0  0  0  0
    4.9071    4.7860    5.8337 H   0  0  0  0  0
    5.6801    6.3466    6.2861 H   0  0  0  0  0
    9.4706    4.5923    5.9418 H   0  0  0  0  0
   10.6405    4.1699    8.0822 H   0  0  0  0  0
    9.3384    3.9444   10.1842 H   0  0  0  0  0
    6.8648    4.1210   10.1315 H   0  0  0  0  0
    5.6911    4.5350    8.0158 H   0  0  0  0  0
    7.3356    6.5514    4.0978 H   0  0  0  0  0
    9.7663   -1.4376   -1.7218 H   0  0  0  0  0
    8.7929   -1.2789   -3.1802 H   0  0  0  0  0
    8.0058   -1.4504   -1.5633 H   0  0  0  0  0
   -4.7722    1.2167   -2.6153 H   0  0  0  0  0
   -0.3045    0.0077   -0.9889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 23  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 30  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230437

>  <PubChem CID>
12541322

>  <Formula>
C21H27NO8

>  <Molecular Weight>
421.446000

>  <IUPAC Name>
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCNCC(COC2=CC=CC=C2)O)OC.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCNCC(COC2=CC=CC=C2)O)OC.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H25NO4.C2H2O4/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
KHDIXTYCAOXOHF-UHFFFAOYSA-N

