70679314 -OEChem-04242420082D 127128 0 1 0 0 0 0 0999 V2000 10.3600 1.0232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0579 5.9641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1414 0.9161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 -5.7693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 5.3533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9239 7.4641 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5749 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.2048 -7.4641 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 15.0579 6.9641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0749 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.0579 5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0579 5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -6.5136 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1199 1.1223 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.3476 -0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9352 1.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 -6.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -5.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 1.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 6.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 5.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8487 1.9923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2764 -2.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 0.1572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.4548 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 0.1572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2764 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8600 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1919 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0579 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7844 3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5420 2.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5165 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1919 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9239 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4950 1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0579 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -4.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9239 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1629 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 4.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3600 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 5.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 5.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2400 0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8349 -1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8349 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7523 -2.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4426 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9676 -2.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0500 1.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6700 0.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2445 3.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3688 3.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 3.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2888 2.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9760 2.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7952 1.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9902 0.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7478 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -2.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 0.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 -3.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1339 -3.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6549 4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4608 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0214 1.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2638 2.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -4.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4608 4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3349 1.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3349 2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6365 0.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3941 0.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 -5.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 -4.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9426 2.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2523 3.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 4.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2523 3.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9426 4.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9676 5.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 5.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 6.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8969 5.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6700 6.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8230 6.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 61 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 2 13 2 0 0 0 0 2 57 1 0 0 0 0 3 11 1 0 0 0 0 3 14 2 0 0 0 0 3 15 2 0 0 0 0 3 59 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 4 19 2 0 0 0 0 4 63 1 0 0 0 0 5 16 1 0 0 0 0 5 20 2 0 0 0 0 5 21 2 0 0 0 0 5 64 1 0 0 0 0 6 70 1 0 0 0 0 6 71 1 0 0 0 0 22 66 2 0 0 0 0 23 69 1 0 0 0 0 23124 1 0 0 0 0 24 69 2 0 0 0 0 25 33 2 0 0 0 0 25 39 1 0 0 0 0 25 47 1 0 0 0 0 26 38 1 0 0 0 0 26 43 1 0 0 0 0 26 51 1 0 0 0 0 27 66 1 0 0 0 0 67 27 1 1 0 0 0 27118 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 41 1 0 0 0 0 28 72 1 0 0 0 0 29 33 1 0 0 0 0 29 37 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 34 1 0 0 0 0 30 73 1 0 0 0 0 31 38 1 0 0 0 0 31 40 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 35 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 42 1 0 0 0 0 34 36 1 0 0 0 0 34 46 2 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 39 2 0 0 0 0 37 52 1 0 0 0 0 38 48 2 0 0 0 0 39 54 1 0 0 0 0 40 43 2 0 0 0 0 40 53 1 0 0 0 0 41 42 2 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 56 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 48 1 0 0 0 0 46 88 1 0 0 0 0 47 55 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 51 58 1 0 0 0 0 51 98 1 0 0 0 0 51 99 1 0 0 0 0 52 57 2 0 0 0 0 52100 1 0 0 0 0 53 59 2 0 0 0 0 53101 1 0 0 0 0 54 60 2 0 0 0 0 54102 1 0 0 0 0 55 63 1 0 0 0 0 55103 1 0 0 0 0 55104 1 0 0 0 0 56 62 2 0 0 0 0 56105 1 0 0 0 0 57 60 1 0 0 0 0 58 64 1 0 0 0 0 58106 1 0 0 0 0 58107 1 0 0 0 0 59 62 1 0 0 0 0 60108 1 0 0 0 0 61 65 1 0 0 0 0 61109 1 0 0 0 0 61110 1 0 0 0 0 62111 1 0 0 0 0 63112 1 0 0 0 0 63113 1 0 0 0 0 64114 1 0 0 0 0 64115 1 0 0 0 0 65 66 1 0 0 0 0 65116 1 0 0 0 0 65117 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 67119 1 0 0 0 0 68 70 1 0 0 0 0 68120 1 0 0 0 0 68121 1 0 0 0 0 70122 1 0 0 0 0 70123 1 0 0 0 0 71125 1 0 0 0 0 71126 1 0 0 0 0 71127 1 0 0 0 0 M CHG 8 7 1 8 1 9 1 10 -1 11 -1 16 -1 17 -1 25 1 M END > 70679314 > 1 > 2420 > 18 > 2 > 21 > AAADcfB/PDBwAAAAAAAAAAAAAAAAAWIAAAAwYMAAAAAAAFgBQAAAHgQQCAAADyjF2ASyyYPAAgqoAyXyXHDCAEAhAhAIiJm4ZJgKIDLgkbGEYAhklgD4yAcQgMAPgAQAgAACAAAACAEAAAwAAAAAAAAAAA== > trisodium;(2E)-2-[(2E)-2-[2-[3-[[(1R)-1-carboxy-3-methylsulfanyl-propyl]amino]-3-oxo-propyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate > trisodium;(2E)-2-[(2E)-2-[2-[[3-[[(1R)-1-carboxy-3-(methylthio)propyl]amino]-3-oxopropyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)-2-indol-1-iumyl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)-5-indolesulfonate > trisodium;(2E)-2-[(2E)-2-[2-[3-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate > trisodium;(2E)-2-[(2E)-2-[2-[3-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate > trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-[[(2R)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]sulfanyl-cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate > trisodium;(2E)-2-[(2E)-2-[2-[[3-[[(1R)-1-carboxy-3-(methylthio)propyl]amino]-3-keto-propyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate > InChI=1S/C44H59N3O15S6.3Na/c1-43(2)33-27-31(67(57,58)59)13-15-36(33)46(21-7-25-65(51,52)53)38(43)17-11-29-9-6-10-30(41(29)64-24-20-40(48)45-35(42(49)50)19-23-63-5)12-18-39-44(3,4)34-28-32(68(60,61)62)14-16-37(34)47(39)22-8-26-66(54,55)56;;;/h11-18,27-29,35,41H,6-10,19-26H2,1-5H3,(H5-,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);;;/q;3*+1/p-3/b17-11+,30-12+,39-18+;;;/t29?,35-,41?;;;/m1.../s1 > DJSOPNSESGXFNM-RTYBWHEFSA-K > 1127.1728780 > C44H56N3Na3O15S6 > 1128.3 > CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3CCCC(=CC=C4C(C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)C3SCCC(=O)NC(CCSC)C(=O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] > CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3CCC/C(=C\C=C\4/C(C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/C3SCCC(=O)N[C@H](CCSC)C(=O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] > 386 > 1127.1728780 > 0 > 71 > 1 > 2 > 3 > 0 > 0 > 4 > -1 > 7 10 7 8 11 7 9 16 7 > 1 5 255 > 30 1 3 67 27 5 28 41 3 37 39 8 37 52 8 39 54 8 40 43 8 40 53 8 43 56 8 52 57 8 53 59 8 54 60 8 56 62 8 57 60 8 59 62 8 $$$$