diff --git a/xyz/smiles.txt b/xyz/smiles.txt new file mode 100644 index 0000000..c6135b5 --- /dev/null +++ b/xyz/smiles.txt @@ -0,0 +1,23 @@ +Cinnamicacid: +OC(=O)\C=C\c1ccccc1 + +m-Coumaricacid: +OC(/C=C/C1=CC=CC(O)=C1)=O + +p-Coumaricacid: +OC(=O)\C=C\c1ccc(O)cc1 + +Benzaldehyd: +O=Cc1ccccc1 + +Caffeicacid: +OC(=O)\C=C\c1ccc(O)c(O)c1 + +3-Hydroxybenzaldehyd: +Oc1cccc(C=O)c1 + +4-Hydroxybenzaldehyd: +[H]C(=O)c1ccc(O)cc1 + +3,4-Dihydroxybenzaldehyd: +Oc1ccc(C=O)cc1O