Mrv2104 01032404012D 35 37 0 0 1 0 999 V2000 -0.1060 2.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 0.9223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3858 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 0.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 0.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6157 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -2.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -2.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 1.3634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 2.1236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2074 2.2262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5279 2.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -0.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 2.9992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2093 3.8178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4491 4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 5.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 2.6787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 3.5415 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 20 26 2 0 0 0 0 8 27 2 0 0 0 0 28 2 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > NP0332298 > NP-MRD > CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O > InChI=1S/C25H36N4O6/c1-5-14(2)20-25(34)29-12-6-7-19(29)23(32)26-18(13-16-8-10-17(35-4)11-9-16)22(31)28-21(15(3)30)24(33)27-20/h8-11,14-15,18-21,30H,5-7,12-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)/t14-,15+,18-,19-,20-,21-/m0/s1 > YMLCBZYAEKPXDK-MYMZKXAHSA-N > C25H36N4O6 > 488.585 > 488.263484895 > 6 > 71 > 50.86408240038853 > 1 > 4 > 0 > 0 > (3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone > 0.3269736346666669 > 1 > 3 > 0 > 11.144565566255766 > 10.550541706368168 > -2.9371195733895457 > 137.07 > 127.52 > 6 > 1 > (3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-decahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone > 0 > NP0332298 > Violaceotide B $$$$