Mrv0541 02231215412D 55 60 0 0 1 0 999 V2000 -1.2893 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -0.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 0.6216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2235 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 0.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -0.3949 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 0.5603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 0.2911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2552 -0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1729 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 -1.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -1.4027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8963 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -2.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -1.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -0.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -2.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -2.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -2.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -0.8923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8451 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 0.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 2.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 0.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 3.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 4.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 5 34 1 0 0 0 0 34 35 2 0 0 0 0 27 36 2 0 0 0 0 11 36 1 0 0 0 0 21 37 1 6 0 0 0 37 38 1 0 0 0 0 17 38 1 0 0 0 0 38 39 2 0 0 0 0 13 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 40 47 2 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 48 49 2 0 0 0 0 9 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > DB01747 > drugbank > CC(=O)N[C@H]1CCCN2O[Fe]345(ON(CCC[C@@H]6NC(=O)[C@H](CCCN(O3)C(\C=C(C)/CCOC1=O)=[O]4)NC6=O)C(\C=C(\C)CCO)=[O]5)[O]=C2\C=C(/C)CCO > InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;/t27-,28-,29-;/m0./s1 > InChIKey=FQIVLXIUJLOKPL-XKSPKKCDSA-N > 0 > 81.73698503023067 > 0 > 0 > 821.302002945 > 0 > C35H53FeN6O13 > 0 > N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide > 0.76 > -2.62 > 821.673 > 1 > 6 > 0 > 293.89 > 227.57400000000007 > 7 > 0 > 1.95e+00 g/l > N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide > 0 > DB01747 > experimental > Coprogen $$$$