CDK 1030232201 53 56 0 0 0 0 0 0 0 0999 V2000 7.5039 2.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 1.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9346 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 -0.3355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1649 0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8907 2.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8678 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9719 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2268 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 -2.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7367 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 2.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -3.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3498 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8927 -2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2636 -0.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0642 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4447 -3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8179 -1.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2517 -3.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.6000 0.0000 C 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 2 1 6 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 6 1 6 0 0 0 12 7 1 6 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 48 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 38 42 1 0 0 0 0 43 45 1 0 0 0 0 M END > CHEBI:213487 > Aeruginosin NOL6 > 2 > (2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide > C37H60N6O10 > 748.919 > 748.43709 > 0 > O=C(NC(CO)CCCN=C(N)N)[C@H]1N(C(=O)[C@@H](NC(=O)CCCCCCC)CC2=CC=C(O)C=C2)[C@H]3CC(OC4OC(CO)C(C4O)O)CC[C@H]3C1 > InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1 > CPAIOLGWYVYZPF-FAQOGLRESA-N $$$$