Mrv2104 01032404002D 32 33 0 0 1 0 999 V2000 3.7934 2.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8414 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -1.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -1.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9204 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 1.0461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2224 1.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2224 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 19 23 2 0 0 0 0 7 24 2 0 0 0 0 25 2 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > NP0332295 > NP-MRD > CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](C)N(C)C1=O > InChI=1S/C23H34N4O5/c1-7-13(2)19-23(31)27(5)15(4)21(29)25-18(22(30)24-14(3)20(28)26-19)12-16-8-10-17(32-6)11-9-16/h8-11,13-15,18-19H,7,12H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/t13-,14-,15-,18-,19-/m0/s1 > GQQWJZPFVRSJLO-FLKCQLHMSA-N > C23H34N4O5 > 446.548 > 446.252920211 > 5 > 66 > 47.04662163767297 > 1 > 3 > 0 > 1 > (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-9-[(4-methoxyphenyl)methyl]-1,6,12-trimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone > 0.908319064666667 > 0 > 2 > 0 > 11.314980555232411 > 10.77637665686809 > -3.209073249500448 > 116.84 > 118.7651 > 5 > 1 > (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-9-[(4-methoxyphenyl)methyl]-1,6,12-trimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone > 0 > NP0332295 > Violaceotide E $$$$