Ketcher 12161909072D 1 1.00000 0.00000 0 27 32 0 0 0 999 V2000 -6.1642 -13.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -13.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -14.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -15.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 -14.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 -13.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -13.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -14.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -15.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -14.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -15.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -15.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -16.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -16.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -16.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -16.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -17.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -17.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -13.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -13.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -14.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -16.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -16.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -15.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9690 -13.1960 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 7 2 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 1 0 0 10 8 1 0 0 0 13 9 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 11 1 0 0 0 12 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 16 20 1 0 0 0 15 18 1 1 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 1 0 0 12 24 1 0 0 0 15 25 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 6 27 1 0 0 0 M CHG 1 16 1 M END > CHEBI:145679 > (+)-malbrancheamide C(1+) > 2 > (+)-malbrancheamide C > C21H25BrN3O > 415.354 > 414.11755 > 1 > C1=C2C(=CC=C1Br)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C > InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/p+1/t16-,20+,21-/m0/s1 > LMABZAWQQDGLLN-DQLDELGASA-O > 28777910 $$$$