36 40 0 0 1 0 0 0 0 0999 V2000 23.6211 -13.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6211 -14.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0183 -14.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0183 -13.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6331 -15.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0063 -15.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4937 -11.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0488 -12.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1711 -13.2496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3095 -12.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8910 -11.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6169 -10.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1977 -12.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3155 -13.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4334 -12.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0142 -10.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6242 -12.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8673 -12.7165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6331 -17.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0063 -17.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4230 -17.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2047 -17.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4006 -17.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2048 -19.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2332 -17.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4230 -19.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0609 -20.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4982 -21.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9122 -21.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 -20.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3139 -20.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7380 -21.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1093 -21.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5327 -20.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9302 -22.4984 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 28.7265 -22.5714 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 4 1 0 0 0 2 5 1 1 0 0 3 6 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 7 11 1 0 0 0 4 8 1 1 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 12 16 1 0 0 0 1 15 1 6 0 0 10 17 1 0 0 0 13 18 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 21 25 2 0 0 0 21 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 24 30 2 0 0 0 26 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 26 34 1 0 0 0 32 35 1 0 0 0 29 36 1 0 0 0 M END > CHEBI:80954 > Sceptrin > 2 > C22H24Br2N10O2 > 620.30000 > 618.04505 > 0 > Nc1ncc([nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1cnc(N)[nH]1 > InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1 > YPZNLFZLPZWWAD-GWIYSAMLSA-N > 79638-16-7 > C17166 $$$$