Ketcher 07302423202D 1 1.00000 0.00000 0 29 35 0 1 0 999 V2000 11.5916 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -7.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5838 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -7.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 -6.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1111 -10.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0011 -9.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9420 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -7.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6114 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 -6.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6563 -10.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5742 -10.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2722 -9.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2889 -10.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9249 -9.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9249 -10.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6880 -8.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7351 -7.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 -6.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2118 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0786 -8.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 -10.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -6.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -5.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -8.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -7.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 20 1 0 0 0 21 1 1 1 0 0 24 10 1 0 0 0 16 3 1 0 0 0 7 2 2 0 0 0 2 3 1 0 0 0 4 3 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 24 16 1 6 0 0 16 17 1 0 0 0 18 24 1 1 0 0 17 8 1 0 0 0 19 8 1 1 0 0 18 19 1 0 0 0 20 1 1 1 0 0 20 12 1 0 0 0 12 9 2 0 0 0 21 22 1 0 0 0 10 21 1 0 0 0 10 2 1 6 0 0 22 13 1 0 0 0 13 11 1 0 0 0 10 11 1 0 0 0 19 14 1 0 0 0 14 15 1 0 0 0 15 9 1 0 0 0 23 12 1 0 0 0 22 23 1 0 0 0 17 25 2 0 0 0 6 26 1 0 0 0 26 27 1 0 0 0 5 28 1 0 0 0 28 29 1 0 0 0 M CHG 1 22 1 M END > CHEBI:231757 > brucine(1+) > Major microspecies at pH 7.3. > 2 > brucine; 10,11-dimethoxy-strychnine > C23H27N2O4 > 395.478 > 395.19653 > 1 > C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)OC)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O > InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/p+1/t13-,18-,19-,21-,22-,23+/m0/s1 > RRKTZKIUPZVBMF-IBTVXLQLSA-O $$$$