Ketcher 04042309382D 1 1.00000 0.00000 0 22 26 0 1 0 999 V2000 11.4559 -14.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4559 -13.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2740 -12.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0922 -13.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0922 -14.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2740 -14.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2589 -11.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0819 -12.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4356 -11.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0738 -11.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9013 -12.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5193 -12.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7081 -12.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4276 -10.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8970 -11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0656 -10.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7244 -13.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6165 -14.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 -10.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6085 -10.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6346 -13.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7946 -10.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 2 1 1 0 0 0 2 12 1 6 0 0 3 2 1 0 0 0 3 7 1 0 0 0 3 8 1 1 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 1 6 2 0 0 0 5 6 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 9 14 2 0 0 0 9 12 1 0 0 0 10 15 1 0 0 0 10 16 1 0 0 0 11 17 1 1 0 0 11 15 1 0 0 0 13 17 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 16 19 2 0 0 0 17 21 1 0 0 0 8 13 1 0 0 0 20 22 1 0 0 0 M CHG 2 17 1 18 -1 M END > CHEBI:194545 > 6-O-demethylthebaine zwitterion > Major species at pH 7.3 > 2 > 6-O-demethylthebaine > C18H19NO3 > 297.354 > 297.13649 > 0 > C=1([O-])[C@@H]2OC=3C=4[C@@]25CC[NH+]([C@@H](C5=CC1)CC4C=CC3OC)C > InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 > LZBSENLMWCKCPN-UUWFMWQGSA-N > 23928311 $$$$