77073 CDK 1203211124 77 80 0 0 0 0 0 0 0 0999 V2000 9.5092 -0.5136 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 2.9297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 -4.1763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 0.7239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.7511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 1.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 -3.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 3.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8400 3.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 -4.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 -4.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -0.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -1.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3986 0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0486 0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 -1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7557 4.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 6.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -6.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5058 3.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 4.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 4.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 -4.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9432 4.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9149 5.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -5.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 4.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8486 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2577 5.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1630 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -4.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1849 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4129 5.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6610 3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7274 6.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6327 5.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -5.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0379 5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2859 3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6668 7.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 6.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -6.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 -7.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8503 5.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0985 4.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 7.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 6.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -7.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -7.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 2 32 1 0 0 0 0 3 9 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 16 2 0 0 0 0 4 17 2 0 0 0 0 4 66 1 0 0 0 0 5 15 1 0 0 0 0 5 18 2 0 0 0 0 5 19 2 0 0 0 0 5 67 1 0 0 0 0 6 68 1 0 0 0 0 7 69 1 0 0 0 0 20 34 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 35 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 36 2 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 37 2 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 26 46 2 0 0 0 0 27 33 1 0 0 0 0 27 47 2 0 0 0 0 28 38 2 0 0 0 0 28 40 1 0 0 0 0 29 39 2 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 32 64 2 0 0 0 0 33 65 2 0 0 0 0 34 48 2 0 0 0 0 34 50 1 0 0 0 0 35 49 2 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 2 0 0 0 0 41 51 2 0 0 0 0 42 52 2 0 0 0 0 43 53 2 0 0 0 0 44 54 2 0 0 0 0 45 55 2 0 0 0 0 46 68 1 0 0 0 0 47 69 1 0 0 0 0 56 70 1 0 0 0 0 57 71 1 0 0 0 0 58 72 1 0 0 0 0 59 73 1 0 0 0 0 60 74 1 0 0 0 0 61 75 1 0 0 0 0 62 76 1 0 0 0 0 63 77 1 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 66 68 2 0 0 0 0 67 69 2 0 0 0 0 M CHG 1 1 2 M CHG 1 8 -1 M CHG 1 9 -1 M CHG 1 14 -1 M CHG 1 15 -1 M CHG 1 22 1 M CHG 1 23 1 M END > CHEBI:187511 > C.I. Acid Blue 3 > 2 > calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulonate > C27H31N2O7S2.C27H31N2O7S2.Ca > 1159.420 > 1158.27713 > 0 > [Ca+2].S([O-])(=O)(=O)C=1C(C(C2=CC=C(N(CC)CC)C=C2)=C3C=CC(=[N+](CC)CC)C=C3)=CC(O)=C(S([O-])(=O)=O)C1.S([O-])(=O)(=O)C=1C(C(C2=CC=C(N(CC)CC)C=C2)=C3C=CC(=[N+](CC)CC)C=C3)=CC(O)=C(S([O-])(=O)=O)C1 > 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 > 3536-49-0 > 3536-49-0 $$$$