5289135 Mrv0541 02231216202D 56 56 0 0 1 0 999 V2000 7.7320 2.9927 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 3.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 -0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -1.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 4.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 1.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 1.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 1.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 0.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -0.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -2.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 4.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 4.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6295 4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 3.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 3.0425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2861 0.9235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4149 0.8473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6268 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -1.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0604 -2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -3.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 -3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 -3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -4.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -4.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 41 2 0 0 0 0 9 42 2 0 0 0 0 10 43 2 0 0 0 0 11 44 2 0 0 0 0 12 47 2 0 0 0 0 13 48 2 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 38 1 0 0 0 0 17 42 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 39 1 0 0 0 0 19 44 1 0 0 0 0 20 43 1 0 0 0 0 20 46 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 22 47 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 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 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 38 35 1 6 0 0 0 39 36 1 6 0 0 0 40 37 1 1 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 6 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 2 0 0 0 0 55 56 1 0 0 0 0 M END > DB02626 > drugbank > [Fe].CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O > InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1 > InChIKey=SJKVBDKBQHKHPK-OVSNALSBSA-N > 12 > 79.60529122370758 > 0 > 9 > 833.300660274 > 0 > C34H51FeN9O12 > 0 > N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron > -4.982729534000001 > 833.667 > 0 > 2 > 0 > 8.408813744427942 > 7.933089988443525 > -5.6804217092380656 > 296.21999999999986 > 191.17440000000002 > 14 > 0 > N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron > 0 > DB02626 > experimental > Phenylferricrocin-Iron $$$$