52 58 0 0 1 0 0 0 0 0999 V2000 27.5800 -23.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 -22.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -23.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 -24.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 -24.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -25.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 -25.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 -23.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -24.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 -25.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 -22.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 -23.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3100 -23.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3100 -24.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 -25.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 -21.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5400 -21.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2600 -22.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 -26.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 -20.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 -20.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 -20.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 -18.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 -16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6600 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6600 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 -18.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4700 -18.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4700 -16.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 -14.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4900 -20.3700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 25.8300 -26.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 -26.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 -16.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6100 -18.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6800 -16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 -16.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 -16.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 -18.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6100 -20.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 -26.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -26.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 -25.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -24.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2299 -25.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0349 -27.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 4 6 2 0 0 0 2 3 1 0 0 0 5 7 2 0 0 0 1 2 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 5 10 1 0 0 0 1 11 1 1 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 12 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 13 19 2 0 0 0 9 12 1 6 0 0 9 15 1 1 0 0 15 20 2 0 0 0 8 21 1 1 0 0 21 22 1 0 0 0 21 23 2 0 0 0 24 22 1 6 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 24 29 1 0 0 0 25 30 1 1 0 0 29 31 1 1 0 0 28 32 1 1 0 0 27 33 1 1 0 0 18 34 1 0 0 0 10 35 1 0 0 0 10 36 1 1 0 0 26 37 1 6 0 0 38 30 1 6 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 38 43 1 0 0 0 41 44 1 1 0 0 40 45 1 6 0 0 39 46 1 1 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 4 1 0 0 0 47 6 1 0 0 0 49 51 2 0 0 0 47 52 2 0 0 0 M END > CHEBI:80710 > Neosurugatoxin > 2 > C30H34BrN5O15 > 784.51900 > 783.12348 > 0 > C[C@@]1(O)C2=Nc3c(NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(=O)Nc2cc(Br)ccc12)[nH]c(=O)[nH]c3=O > InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1 > BQGIDCZWFREXJV-FERWQKPKSA-N > 80680-43-9 > C16761 $$$$