
 MLS002701690

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.7036   -1.4681    0.3997 C   0  0  0  0  0
    2.7948   -0.3225    1.1620 O   0  0  0  0  0
    3.4280    0.8211    0.7884 C   0  0  0  0  0
    3.4457    1.8938    1.6824 C   0  0  0  0  0
    4.0888    3.0869    1.3471 C   0  0  0  0  0
    4.7470    3.2285    0.1144 C   0  0  0  0  0
    4.7050    2.1578   -0.7996 C   0  0  0  0  0
    4.0563    0.9635   -0.4649 C   0  0  0  0  0
    5.4094    4.5356   -0.1720 C   0  0  0  0  0
    6.4568    4.7985   -0.9936 C   0  0  0  0  0
    6.9940    6.1893   -1.1312 C   0  0  0  0  0
    7.8963    6.0621   -2.3667 C   0  0  0  0  0
    8.4841    4.6408   -2.3273 C   0  0  0  0  0
    7.3456    3.8827   -1.7244 C   0  0  0  0  0
    7.3739    2.6732   -1.5736 O   0  0  0  0  0
    8.9332    4.1674   -3.7271 C   0  0  0  0  0
    9.3736    2.7507   -3.7448 N   0  0  0  0  0
    9.5273    2.2394   -5.1238 C   0  0  0  0  0
   10.8150    2.7747   -5.7773 C   0  0  0  0  0
   11.9491    2.4137   -5.0121 O   0  0  0  0  0
   11.8572    2.9918   -3.7243 C   0  0  0  0  0
   10.6126    2.4714   -2.9841 C   0  0  0  0  0
    1.5946   -4.8819   -0.5337 Cl  0  0  0  0  0
    2.1414   -2.2338    0.9715 H   0  0  0  0  0
    3.7169   -1.8669    0.1800 H   0  0  0  0  0
    2.1583   -1.2610   -0.5457 H   0  0  0  0  0
    2.9587    1.8021    2.6454 H   0  0  0  0  0
    4.0878    3.9011    2.0621 H   0  0  0  0  0
    5.1358    2.2420   -1.7824 H   0  0  0  0  0
    4.0418    0.1598   -1.1887 H   0  0  0  0  0
    5.0093    5.3864    0.3753 H   0  0  0  0  0
    7.5724    6.4244   -0.2120 H   0  0  0  0  0
    6.2195    6.9656   -1.3159 H   0  0  0  0  0
    7.2001    6.1012   -3.2378 H   0  0  0  0  0
    8.6346    6.8813   -2.4982 H   0  0  0  0  0
    9.3207    4.6182   -1.5993 H   0  0  0  0  0
    9.7313    4.8440   -4.0968 H   0  0  0  0  0
    8.0607    4.2767   -4.4093 H   0  0  0  0  0
    8.6425    2.4952   -5.7468 H   0  0  0  0  0
    9.5873    1.1293   -5.0892 H   0  0  0  0  0
   10.9128    2.3209   -6.7859 H   0  0  0  0  0
   10.7787    3.8759   -5.9304 H   0  0  0  0  0
   12.7571    2.6980   -3.1435 H   0  0  0  0  0
   11.8738    4.1018   -3.7877 H   0  0  0  0  0
   10.7144    1.3698   -2.8709 H   0  0  0  0  0
   10.5709    2.8825   -1.9573 H   0  0  0  0  0
    0.6742   -3.8608   -0.4748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
MLS002701690

>  <PubChem CID>
21141936

>  <Formula>
C18H24ClNO3

>  <Molecular Weight>
337.844000

>  <IUPAC Name>
(2Z)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=C2CCC(C2=O)CN3CCOCC3.Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C\2/CCC(C2=O)CN3CCOCC3.Cl

>  <InChI Std. ID>
InChI=1S/C18H23NO3.ClH/c1-21-17-6-2-14(3-7-17)12-15-4-5-16(18(15)20)13-19-8-10-22-11-9-19;/h2-3,6-7,12,16H,4-5,8-11,13H2,1H3;1H/b15-12-;

>  <InChI Key>
ARWVGTNXBOJEJT-OBBOLZQKSA-N

