Marvin 03030911332D 63 67 0 0 0 0 999 V2000 -2.6886 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -4.4196 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2596 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -4.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.1653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.9903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4351 1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -1.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3715 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 -4.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 1.7678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -2.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 0.0847 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.5451 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -5.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 2.1803 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2619 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 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 0 0 0 0 20 14 2 0 0 0 0 14 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 13 31 1 4 0 0 0 11 32 1 4 0 0 0 12 33 1 4 0 0 0 11 34 1 0 0 0 0 34 35 2 0 0 0 0 35 10 1 0 0 0 0 35 36 1 4 0 0 0 34 37 1 4 0 0 0 23 40 1 0 0 0 0 40 41 1 0 0 0 0 23 4 1 0 0 0 0 42 39 2 0 0 0 0 39 38 1 0 0 0 0 38 23 1 0 0 0 0 4 3 1 0 0 0 0 42 3 1 0 0 0 0 42 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 30 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 8 55 1 0 0 0 0 56 55 2 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 56 60 1 0 0 0 0 46 61 1 0 0 0 0 46 62 2 0 0 0 0 46 63 2 0 0 0 0 M CHG 4 7 1 25 -1 54 1 61 -1 M END > CHEBI:51986 > DY-776 > An organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. > 3 > sodium 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate > C44H47N2NaO9S2 > 834.97200 > 834.26207 > 0 > [Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1 > InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1 > NBRJKWNYFLEEOQ-UHFFFAOYSA-M > 19570575 $$$$