Marvin 02101117272D 51 56 0 0 0 0 999 V2000 6.4199 -19.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -20.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -19.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -21.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -19.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -20.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 -19.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 -20.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -19.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -21.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -19.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -20.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -19.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -21.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -18.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -21.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -18.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9924 -19.4223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5798 -18.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 -20.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7068 -19.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -21.8973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -22.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 -21.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -23.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7068 -22.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 -23.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 -23.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4212 -21.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1357 -22.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8502 -21.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1356 -23.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5647 -22.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8501 -23.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5646 -23.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4212 -23.5474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8337 -22.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 -24.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1356 -23.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2792 -21.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9936 -22.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7081 -21.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9935 -23.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4226 -22.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7079 -23.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4225 -23.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1371 -21.8982 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.7247 -21.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5495 -22.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8516 -21.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8500 -24.3726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 2 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 7 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 18 1 0 0 0 0 11 18 1 0 0 0 0 14 22 1 0 0 0 0 24 23 1 0 0 0 0 25 23 2 0 0 0 0 26 24 2 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 28 27 2 0 0 0 0 22 23 1 0 0 0 0 26 29 1 0 0 0 0 31 30 1 0 0 0 0 32 30 2 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 35 34 2 0 0 0 0 29 30 1 0 0 0 0 37 36 2 0 0 0 0 38 36 2 0 0 0 0 39 36 1 0 0 0 0 28 36 1 0 0 0 0 33 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 2 0 0 0 0 44 42 2 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 46 45 2 0 0 0 0 40 41 1 0 0 0 0 48 47 2 0 0 0 0 49 47 2 0 0 0 0 50 47 1 0 0 0 0 44 47 1 0 0 0 0 34 51 1 0 0 0 0 M END > CHEBI:61311 > Reactive Blue 5 > Anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. > 3 > RB5; R. blue 5; 1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid > 1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid > C29H20ClN7O11S3 > 774.15700 > 773.00715 > 0 > Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O > InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) > NSDSIQGBHACTLY-UHFFFAOYSA-N > 6997271 > 19009358; 20495915 $$$$