Mrv1718004181811132D 77 80 0 0 0 0 999 V2000 -5.2554 3.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6844 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6844 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 2.4448 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6831 -2.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 0.7948 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.7949 -0.0301 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1133 -2.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 -3.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8113 -1.7907 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9699 -0.0301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 -2.5051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -3.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 2.5051 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3988 -2.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -2.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -3.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -1.7303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1120 0.0301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -2.4448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 1.6198 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 13 9 2 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 19 9 1 0 0 0 0 19 10 1 0 0 0 0 20 11 2 0 0 0 0 20 12 1 0 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 22 15 2 0 0 0 0 22 16 1 0 0 0 0 23 17 2 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 25 23 1 0 0 0 0 26 18 2 0 0 0 0 26 24 1 0 0 0 0 27 19 2 0 0 0 0 27 20 1 0 0 0 0 27 23 1 0 0 0 0 28 5 1 0 0 0 0 28 6 1 0 0 0 0 28 21 2 0 0 0 0 29 7 1 0 0 0 0 29 8 1 0 0 0 0 29 22 1 0 0 0 0 30 24 2 0 0 0 0 37 25 2 0 0 0 0 37 31 2 0 0 0 0 37 32 1 0 0 0 0 37 33 1 0 0 0 0 38 26 1 0 0 0 0 38 34 2 0 0 0 0 38 35 2 0 0 0 0 38 36 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 42 1 0 0 0 0 51 47 2 0 0 0 0 52 48 2 0 0 0 0 53 49 1 0 0 0 0 54 50 2 0 0 0 0 57 47 1 0 0 0 0 57 48 1 0 0 0 0 58 49 2 0 0 0 0 58 50 1 0 0 0 0 59 51 1 0 0 0 0 59 52 1 0 0 0 0 60 53 2 0 0 0 0 60 54 1 0 0 0 0 61 55 2 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 63 61 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 2 0 0 0 0 65 58 1 0 0 0 0 65 61 1 0 0 0 0 66 43 1 0 0 0 0 66 44 1 0 0 0 0 66 59 2 0 0 0 0 67 45 1 0 0 0 0 67 46 1 0 0 0 0 67 60 1 0 0 0 0 68 62 2 0 0 0 0 75 63 2 0 0 0 0 75 69 2 0 0 0 0 75 70 1 0 0 0 0 75 71 1 0 0 0 0 76 64 1 0 0 0 0 76 72 2 0 0 0 0 76 73 2 0 0 0 0 76 74 1 0 0 0 0 M CHG 7 28 1 32 -1 33 -1 36 -1 66 1 74 -1 77 2 M END > DBSALT002674 > drugbank > [Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=O)C(=CC1=S(O)(O)=O)S([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=O)C(=CC1=S([O-])([O-])=O)S([O-])(=O)=O > InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2 > RTMBGDBBDQKNNZ-UHFFFAOYSA-L > C54H62CaN4O14S4 > 1159.42 > 1158.2771283 > 8 > 139 > 58.0761168217232 > 0 > 0 > 0 > 0 > calcium (2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-4-oxo-5-sulfocyclohexa-2,5-dien-1-ylidene)(oxo)-lambda6-sulfanebis(olate) 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-[dihydroxy(oxo)-lambda6-sulfanylidene]-6-oxocyclohexa-1,4-diene-1-sulfonate > 0.95 > -0.8926421887949999 > -6.93 > 1 > 6 > -1 > 1.6834290604807434 > -1.0875437754442272 > 5.3230594201227825 > 143.71 > 163.80960000000002 > 16 > 0 > 1.44e-04 g/l > calcium (2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-4-oxo-5-sulfocyclohexa-2,5-dien-1-ylidene)(oxo)-lambda6-sulfanebis(olate) 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-[dihydroxy(oxo)-lambda6-sulfanylidene]-6-oxocyclohexa-1,4-diene-1-sulfonate > 0 > DBSALT002674 > Patent Blue V calcium > DB13967 > Patent Blue > 3536-49-0 > 8QE473DV1Z $$$$