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107 3 1 58 9 12 46 108 3 1 36 32 38 49 93 52 2 1 40 28 34 52 97 49 2 1 41 30 84 44 85 35 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 10.3312 11.9292 5.3903 17.1236 10.4383 11.9292 3.8903 10.9763 4.269 4.269 2.5369 6.001 2.5369 11.4292 7.7331 4.3903 12.7953 11.0632 5.3903 5.3903 10.232 17.8679 17.7915 16.4558 11.4168 9.4597 13.734 9.3621 6.8671 12.0632 12.1245 11.1972 12.9292 8.5574 12.9292 11.1972 12.9292 12.0632 12.4292 9.4651 12.0632 13.4292 7.8903 12.9292 8.3903 5.135 11.1729 11.5381 10.3312 4.269 14.6845 10.3312 7.8154 8.9657 3.403 10.1064 3.403 5.135 11.9292 6.001 13.9292 6.8903 15.4288 9.4651 7.8903 12.4292 9.9002 6.3903 13.4292 8.5991 2.5369 6.8903 16.3793 10.6445 7.7331 12.6002 11.1972 13.5398 13.1413 13.1413 13.5398 11.6647 12.4617 11.5263 13.4662 5.672 11.3635 10.5829 10.9823 11.0359 11.1746 12.0403 9.7942 4.8059 14.3925 15.1724 10.8681 8.231 7.3553 7.3997 9.5316 9.2188 8.3997 3.403 10.6816 10.434 3.403 5.672 11.3092 5.6025 6.3996 14.5492 6.5803 15.7208 14.9409 9.0666 9.8637 8.2003 9.3249 9.5725 13.7392 8.9976 8.2006 1.9264 2.3249 6.5803 6.8671 16.0873 16.8672 11.2197 10.9721 3.732 2 6.001 2 0.5339 7.1618 -4.164 4.3319 -7.2475 8.8939 -5.03 -8.8939 2.0339 -0.9661 0.0339 2.0339 3.0339 8.0278 -0.9661 -4.164 7.6618 6.6618 -5.164 -3.164 -8.226 4.9997 3.5876 5.0762 -7.4537 -7.0413 3.6175 -3.9548 0.5339 0.5339 3.6175 0.0339 0.0339 -2.561 3.0339 -0.9661 -0.9661 -1.4661 4.5637 -2.9661 1.5339 4.5637 -3.298 2.0339 -4.164 0.5339 3.9249 2.8075 -1.4661 0.0339 3.3068 -2.4661 -1.8906 -1.6481 0.5339 -4.6227 1.5339 1.5339 5.4298 0.0339 5.4298 -3.298 3.9747 0.0339 -5.03 6.2958 -5.6012 -4.164 6.2958 0.5339 2.0339 -5.03 3.664 -6.269 0.0339 0.8439 0.6539 -0.0738 0.6165 -1.5487 -0.8584 -1.941 -1.941 1.8439 1.7239 0.8439 4.5149 4.1155 3.3349 3.171 2.3053 2.4439 -1.1561 -0.2761 2.7599 2.9243 -2.7761 -1.4305 -1.4749 -2.3506 -1.9013 -1.0822 -1.395 -0.0861 -4.8539 -4.0963 2.1539 1.2239 5.4298 -0.441 -0.441 5.4298 -2.7611 4.5216 4.3572 -0.441 -0.441 -5.567 -5.3699 -6.1275 6.8327 1.0089 1.0089 2.1416 1.4513 -5.567 1.1539 3.1171 3.2815 -6.5003 -5.7426 -1.2761 0.3439 2.6539 3.3439 3 3 8 8 8 8 8 8 3 3 3 3 3 8 8 8 8 8 8 30 32 39 39 42 43 43 45 46 50 55 57 58 59 61 62 65 66 68 41 1 42 59 61 45 62 65 60 10 11 71 12 66 69 68 72 69 72 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3E307000000000000000000000000001620000003460C1000000000058014000001E04100800000F1CF5D807B2C983C0060AA80325725470C20040210210088899386498193022E09191866008679600EFC807F0F0D60F800400800002000000080100000C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]-2-[3-oxo-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]methylamino]propyl]sulfanyl-cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)-2-indol-1-iumyl]ethenyl]-2-[[3-oxo-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]methylamino]propyl]thio]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)-5-indolesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2<I>E</I>)-2-[(2<I>E</I>)-2-[3-[(<I>E</I>)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-oxo-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methylamino]propyl]sulfanylcyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-oxo-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methylamino]propyl]sulfanylcyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-[[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]methylamino]-3-oxidanylidene-propyl]sulfanyl-cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]-2-[[3-keto-3-[(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)methylamino]propyl]thio]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H63N3O18S5.3Na/c1-45(2)33-24-30(71(61,62)63)12-14-35(33)48(19-6-22-69(55,56)57)38(45)16-10-28-8-5-9-29(43(28)68-21-18-40(51)47-26-32-41(52)42(53)37(27-50)67-44(32)54)11-17-39-46(3,4)34-25-31(72(64,65)66)13-15-36(34)49(39)20-7-23-70(58,59)60;;;/h10-17,24-25,28,32,37,41-44,50,52-54H,5-9,18-23,26-27H2,1-4H3,(H4-,47,51,55,56,57,58,59,60,61,62,63,64,65,66);;;/q;3*+1/p-3/b16-10+,29-11+,39-17+;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOAMUTYADNWYPO-VEWZETGXSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1171.2168508 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H60N3Na3O18S5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1172.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)NCC6C(C(C(OC6O)CO)O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)NCC6C(C(C(OC6O)CO)O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 413 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1171.2168508 75 7 0 7 3 3 0 0 4 -1