Marvin 03190909502D 58 59 0 0 0 0 999 V2000 -4.5068 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -2.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 -3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -2.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -2.4203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3330 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -2.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -3.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -5.3983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0270 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -4.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -2.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -3.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -1.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -3.2257 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 3.1752 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -5.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 -5.4253 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -5.6388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8158 -4.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -6.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -3.2018 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6.7986 -2.3286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 -2.3286 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7986 -1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -3.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 17 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 21 16 1 0 0 0 0 16 19 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 2 0 0 0 0 18 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 10 27 1 4 0 0 0 12 28 1 4 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 14 33 1 0 0 0 0 33 34 2 0 0 0 0 34 15 1 0 0 0 0 14 35 1 4 0 0 0 34 36 1 4 0 0 0 20 21 2 0 0 0 0 26 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 2 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 24 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 50 53 2 0 0 0 0 20 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 55 58 2 0 0 0 0 M CHG 6 18 1 40 -1 46 1 51 -1 54 1 56 -1 M END > CHEBI:52177 > NIR-3 dye > 3 > NIR3; Near infrared cromophore 3; Near infrared 3 > dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate; dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate > C36H42K2N2O11S3 > 853.11700 > 852.12249 > 0 > [K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O > InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2 > XULWNLNVIZGOMP-UHFFFAOYSA-L $$$$