
 MLS000779074

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0113    3.5573   -1.5909 C   0  0  0  0  0
    2.5862    2.7462   -0.4450 N   0  0  0  0  0
    1.1426    2.4997   -0.5485 C   0  0  0  0  0
    3.2940    1.4485   -0.3990 C   0  0  0  0  0
    4.7817    1.5352   -0.1580 C   0  0  0  0  0
    5.7156    1.5370   -1.2120 C   0  0  0  0  0
    7.1066    1.5889   -0.9868 C   0  0  0  0  0
    7.6130    1.6318    0.3119 C   0  0  0  0  0
    6.6911    1.6321    1.3432 C   0  0  0  0  0
    5.3132    1.5921    1.1228 C   0  0  0  0  0
    4.5934    1.5885    2.2985 O   0  0  0  0  0
    5.5307    1.6264    3.3268 C   0  0  0  0  0
    5.2482    1.6422    4.6371 C   0  0  0  0  0
    3.8993    1.6247    5.1590 C   0  0  0  0  0
    3.6171    1.6489    6.4710 C   0  0  0  0  0
    2.2510    1.6166    7.0205 C   0  0  0  0  0
    2.0442    1.0418    8.2823 C   0  0  0  0  0
    0.7665    1.0002    8.8474 C   0  0  0  0  0
   -0.3181    1.5418    8.1616 C   0  0  0  0  0
   -0.1244    2.1337    6.9161 C   0  0  0  0  0
    1.1537    2.1776    6.3524 C   0  0  0  0  0
    6.9135    1.6454    2.7847 C   0  0  0  0  0
    7.9749    1.6558    3.3730 O   0  0  0  0  0
    5.2528    1.4810   -2.4986 O   0  0  0  0  0
    4.0565    3.8638   -1.4940 H   0  0  0  0  0
    2.4335    4.4869   -1.6391 H   0  0  0  0  0
    2.8818    3.0299   -2.5441 H   0  0  0  0  0
    0.5875    3.4430   -0.6136 H   0  0  0  0  0
    0.7750    1.9819    0.3442 H   0  0  0  0  0
    0.8882    1.8950   -1.4281 H   0  0  0  0  0
    3.0979    0.8623   -1.3068 H   0  0  0  0  0
    2.8703    0.8492    0.4190 H   0  0  0  0  0
    7.8040    1.5852   -1.8200 H   0  0  0  0  0
    8.6773    1.6535    0.5132 H   0  0  0  0  0
    6.0701    1.6724    5.3517 H   0  0  0  0  0
    3.0968    1.5782    4.4269 H   0  0  0  0  0
    4.4196    1.6697    7.2055 H   0  0  0  0  0
    2.8761    0.6105    8.8346 H   0  0  0  0  0
    0.6198    0.5439    9.8226 H   0  0  0  0  0
   -1.3122    1.5078    8.5992 H   0  0  0  0  0
   -0.9663    2.5661    6.3815 H   0  0  0  0  0
    1.2778    2.6636    5.3881 H   0  0  0  0  0
    5.9973    1.5973   -3.1112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
MLS000779074

>  <PubChem CID>
1940326

>  <Formula>
C20H19NO3

>  <Molecular Weight>
321.376000

>  <IUPAC Name>
(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CC1=C(C=CC2=C1OC(=CC=CC3=CC=CC=C3)C2=O)O

>  <Isomeric SMILES>
CN(C)CC1=C(C=CC2=C1O/C(=C\C=C\C3=CC=CC=C3)/C2=O)O

>  <InChI Std. ID>
InChI=1S/C20H19NO3/c1-21(2)13-16-17(22)12-11-15-19(23)18(24-20(15)16)10-6-9-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3/b9-6+,18-10-

>  <InChI Key>
AJSXKTMPEQNQES-CVCOPPNTSA-N

