41 47 0 0 1 0 0 0 0 0999 V2000 22.9373 -18.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9373 -19.7658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0973 -20.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0973 -17.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1746 -19.7658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.3989 -20.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5591 -19.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4104 -17.7666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5591 -18.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5809 -15.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4213 -16.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7296 -16.4527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6954 -17.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9807 -18.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7714 -17.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9984 -16.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2697 -15.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3993 -19.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2317 -21.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2385 -17.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6536 -20.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5078 -19.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7207 -15.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4217 -14.7847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7309 -14.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8625 -13.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0825 -13.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 -17.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7195 -15.1162 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 31.0016 -16.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6168 -15.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9261 -15.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1934 -16.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9124 -16.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0752 -15.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8079 -14.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4803 -14.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8216 -12.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7629 -17.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6279 -13.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2317 -18.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41 4 1 0 0 0 5 19 1 1 0 0 4 1 1 0 0 0 41 20 1 1 0 0 2 21 1 1 0 0 8 9 1 0 0 0 13 22 1 1 0 0 9 13 1 0 0 0 12 23 1 1 0 0 12 10 1 0 0 0 16 24 1 0 0 0 10 11 1 0 0 0 24 25 1 1 0 0 11 8 1 0 0 0 24 26 1 0 0 0 1 2 1 0 0 0 24 27 1 6 0 0 2 3 1 0 0 0 22 28 1 0 0 0 5 6 1 0 0 0 23 29 1 0 0 0 6 7 1 0 0 0 29 30 1 0 0 0 30 28 1 0 0 0 7 9 2 0 0 0 25 31 1 0 0 0 12 13 1 0 0 0 31 32 1 0 0 0 13 14 1 0 0 0 31 33 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 12 1 0 0 0 8 41 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 32 1 0 0 0 11 17 1 6 0 0 37 38 1 0 0 0 3 5 1 0 0 0 34 39 1 0 0 0 8 18 1 6 0 0 29 40 1 0 0 0 2 18 1 6 0 0 5 41 1 0 0 0 M END > CHEBI:34554 > Batrachotoxin > 2 > Batrachotoxin > C31H42N2O6 > 538.676 > 538.30429 > 0 > C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4 > InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1 > ISNYUQWBWALXEY-WVLWVZDSSA-N > 23509-16-2 > C13750 > C00027919 $$$$