
 CHEMBL544331

 43 43  0  0  0  0  0  0  0  0999 V2000
    1.7605   -0.9224    0.5340 C   0  0  0  0  0
    3.0850   -0.6656    0.2546 O   0  0  0  0  0
    3.6443    0.5644    0.1095 C   0  0  0  0  0
    2.8684    1.7417    0.2630 C   0  0  0  0  0
    3.4437    3.0122    0.1187 C   0  0  0  0  0
    4.7844    3.0975   -0.2489 C   0  0  0  0  0
    5.5862    1.9504   -0.4266 C   0  0  0  0  0
    5.0253    0.6702   -0.2124 C   0  0  0  0  0
    5.8504   -0.4190   -0.3052 O   0  0  0  0  0
    5.6684   -1.6539    0.3026 C   0  0  0  0  0
    6.9080    2.0504   -0.7580 O   0  0  0  0  0
    7.6108    3.2140   -1.0595 C   0  0  0  0  0
    2.6545    4.3131    0.3425 C   0  0  0  0  0
    1.5679    4.4026   -0.6510 C   0  0  0  0  0
    0.7147    4.5190   -1.4237 N   0  0  0  0  0
    2.1231    4.4465    1.7460 N   0  0  0  0  0
    1.2279    5.6293    1.9053 C   0  0  0  0  0
    0.7840    5.8016    3.3654 C   0  0  0  0  0
    1.9062    5.9463    4.2078 O   0  0  0  0  0
    2.6613    4.7537    4.1555 C   0  0  0  0  0
    3.2241    4.5395    2.7399 C   0  0  0  0  0
   -0.3501    1.8792   -2.8811 Cl  0  0  0  0  0
    1.6006   -2.0200    0.5303 H   0  0  0  0  0
    1.1139   -0.4736   -0.2496 H   0  0  0  0  0
    1.4955   -0.5239    1.5361 H   0  0  0  0  0
    1.8208    1.6733    0.5042 H   0  0  0  0  0
    5.1862    4.0795   -0.3713 H   0  0  0  0  0
    6.5643   -2.2805    0.1170 H   0  0  0  0  0
    4.7981   -2.2149   -0.0975 H   0  0  0  0  0
    5.5765   -1.5208    1.4041 H   0  0  0  0  0
    8.3525    3.4124   -0.2583 H   0  0  0  0  0
    7.0048    4.1219   -1.1842 H   0  0  0  0  0
    8.1083    3.1150   -2.0411 H   0  0  0  0  0
    3.3135    5.1836    0.1372 H   0  0  0  0  0
    0.2975    5.4946    1.3138 H   0  0  0  0  0
    1.7399    6.5668    1.5865 H   0  0  0  0  0
    0.1565    6.7163    3.4450 H   0  0  0  0  0
    0.1485    4.9511    3.7017 H   0  0  0  0  0
    3.5027    4.8420    4.8750 H   0  0  0  0  0
    2.0480    3.8839    4.4851 H   0  0  0  0  0
    3.8972    5.4000    2.5194 H   0  0  0  0  0
    3.8186    3.6019    2.7432 H   0  0  0  0  0
   -0.1924    1.8861   -1.5136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  3  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
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 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544331

>  <PubChem CID>
45261411

>  <Formula>
C15H21ClN2O4

>  <Molecular Weight>
328.793000

>  <IUPAC Name>
2-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)acetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(C#N)N2CCOCC2.Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(C#N)N2CCOCC2.Cl

>  <InChI Std. ID>
InChI=1S/C15H20N2O4.ClH/c1-18-13-8-11(9-14(19-2)15(13)20-3)12(10-16)17-4-6-21-7-5-17;/h8-9,12H,4-7H2,1-3H3;1H

>  <InChI Key>
ALIDLKNCYTZCGW-UHFFFAOYSA-N

