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114 115 116 11.5263 4.5981 18.4545 6.3301 13.2583 2.866 20.1865 8.0622 9.7942 3.732 19.3205 4.5981 14.1244 2 21.0526 7.1962 14.9904 7.1962 15.8564 9.7942 10.6603 4.5981 18.4545 5.4641 11.5263 11.0263 12.0263 3.5981 5.5981 19.4545 17.4545 5.8301 6.8301 13.2583 2 21.0526 8.0622 14.2583 12.2583 3.366 2.366 19.6865 20.6865 7.0622 9.0622 13.2583 6.3301 16.7224 8.0622 12.3923 10.6603 14.1244 8.0622 14.9904 8.9282 13.2583 9.7942 13.2583 5.4641 17.5885 8.0622 12.3923 4.5981 18.4545 7.1962 14.9904 8.0622 13.2583 8.9282 14.1244 9.7942 14.1244 7.1962 15.8564 8.9282 13.2583 3.732 19.3205 8.0622 12.3923 3.732 19.3205 7.1962 14.1244 5.4641 17.5885 8.9282 14.1244 4.5981 18.4545 8.9282 11.5263 15.5273 7.5252 12.7214 8.9282 14.1244 10.3312 12.7214 6.3301 16.7224 7.5252 11.8554 3.1951 19.8574 6.6592 12.3923 10.6603 14.6613 6.001 17.0515 9.4651 14.6613 4.5981 18.4545 9.4651 1.5 -1.5 -1.5 1.5 4.5 -4.5 -4.5 4.5 1.5 0 0 1.5 6 -6 -6 6 0.5 -4 -4 0.5 1 -0.5 -0.5 1 -1.5 2.366 0.634 -1.5 -1.5 -1.5 -1.5 2.366 0.634 5.5 -5 -5 5.5 4.5 4.5 -5.366 -3.634 -5.366 -3.634 4.5 4.5 0.5 -2.5 -2.5 0.5 -3 -3 -1 -2.5 -2.5 -1 -2.5 -2.5 1.5 -3 -3 1.5 2 -2.5 -2.5 2 -1.5 -1.5 -1.5 -3 -3 -1.5 0 -3 -3 0 3.5 -4 -4 3.5 3 -3 -3 3 2 -4 -4 2 3 -4.5 -4.5 3 -2.5 -1.19 -1.19 -1.19 -3.62 -3.62 -1.19 0.19 -1.88 -1.88 0.19 3.31 -2.69 -2.69 3.31 -3.62 -3.62 1.69 -4.31 -4.31 1.69 3.31 -5.12 -5.12 3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 63 64 65 76 76 77 77 78 78 79 79 84 85 86 87 66 68 67 69 66 70 67 71 68 70 69 71 62 84 63 85 64 86 65 87 80 81 82 83 80 88 81 89 82 90 83 91 88 89 90 91 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FBE307800000000000000000000000000000000003060C1830000000000015400001E04100000000C0881D80031C182C00002880225525070C2004025020008881D0064C8882032C09591842108689402C8C9A71C8B408E00040240400001000008048080000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[[3-[[[3,5-bis[(2,4-disulfonatoanilino)-oxomethyl]anilino]-oxomethyl]amino]-5-[(2,4-disulfonatoanilino)-oxomethyl]phenyl]-oxomethyl]amino]benzene-1,3-disulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbonylamino]benzene-1,3-disulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H32N6O29S8.8Na/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76;;;;;;;;/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;/q;8*+1/p-8 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KCBZSNWCUJBMHF-UHFFFAOYSA-F Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1503.7534924 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H24N6Na8O29S8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1505.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 682 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1503.7534924 92 0 0 0 0 0 0 0 9 -1