PC-Compounds ::= { { id { id cid 148870 }, atoms { aid { 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 }, element { s, s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 6, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 4, 5, 10, 15, 6, 7, 8, 35, 21, 34, 62, 12, 16, 38, 19, 41, 17, 18, 13, 14, 17, 25, 18, 26, 20, 36, 37, 21, 23, 27, 28, 22, 24, 29, 39, 40, 22, 42, 24, 43, 44, 30, 45, 31, 46, 32, 47, 33, 48, 49, 50, 51, 32, 52, 33, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 75319, 10, -4 }, { 53335, 10, -4 }, { 32018, 10, -4 }, { 80319, 10, -4 }, { 70319, 10, -4 }, { 61995, 10, -4 }, { 48335, 10, -4 }, { 58335, 10, -4 }, { 32018, 10, -4 }, { 66659, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 83979, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 57998, 10, -4 }, { 9264, 10, -3 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 1013, 10, -2 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 32018, 10, -4 }, { 44674, 10, -4 }, { 79994, 10, -4 }, { 87964, 10, -4 }, { 26648, 10, -4 }, { 96625, 10, -4 }, { 88654, 10, -4 }, { 66659, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 63368, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 982, 10, -2 }, { 106669, 10, -4 }, { 1044, 10, -2 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 38218, 10, -4 }, { 32018, 10, -4 }, { 25818, 10, -4 }, { 41574, 10, -4 }, { 39305, 10, -4 }, { 47774, 10, -4 }, { 67364, 10, -4 } }, y { { 51546, 10, -4 }, { 103341, 10, -4 }, { 56546, 10, -4 }, { 60206, 10, -4 }, { 42886, 10, -4 }, { 108341, 10, -4 }, { 112001, 10, -4 }, { 9468, 10, -3 }, { 36546, 10, -4 }, { 56546, 10, -4 }, { 6546, 10, -4 }, { 26546, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 46546, 10, -4 }, { 41546, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 51546, 10, -4 }, { 51546, 10, -4 }, { 51546, 10, -4 }, { 56546, 10, -4 }, { 36546, 10, -4 }, { 41546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 46546, 10, -4 }, { 21754, 10, -4 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 11338, 10, -4 }, { 66546, 10, -4 }, { 98341, 10, -4 }, { 41797, 10, -4 }, { 41797, 10, -4 }, { 39646, 10, -4 }, { 56296, 10, -4 }, { 56296, 10, -4 }, { 62746, 10, -4 }, { 62746, 10, -4 }, { 30346, 10, -4 }, { 38446, 10, -4 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 41177, 10, -4 }, { 43446, 10, -4 }, { 51916, 10, -4 }, { 24875, 10, -4 }, { 24875, 10, -4 }, { 8217, 10, -4 }, { 8217, 10, -4 }, { 66546, 10, -4 }, { 72746, 10, -4 }, { 66546, 10, -4 }, { 10371, 10, -3 }, { 95241, 10, -4 }, { 92971, 10, -4 }, { 105241, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 21, 23, 25, 26, 27, 28, 30, 31 }, aid2 { 17, 18, 13, 14, 17, 25, 18, 26, 21, 23, 27, 28, 22, 24, 22, 24, 30, 31, 32, 33, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 723, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38006000000000000000000000000000000000003C60 C1000000000000B1FC00001E04104800000C0C85DE02B2C6F2C81482A00324624470C288202122 20089820376C980E26E2C4F1DB85342866D019D8E80790D0C10E00008002000210000001000400 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]propane-1-sulfon amide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(9-acridinylamino)-3-methoxyphenyl]-1-propanesulfonam ide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]propane-1- sulfonamide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]propane-1-sulfona mide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]propane-1-sulfon amide;methanesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]propane-1-sulfon amide;mesylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H23N3O3S.CH4O3S/c1-3-14-30(27,28)26-16-12-13-2 1(22(15-16)29-2)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23;1-5(2,3)4/h4-1 3,15,26H,3,14H2,1-2H3,(H,24,25);1H3,(H,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GJANYQFETOVQHN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "517.13412794" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "517.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC .CS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC .CS(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 151, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "517.13412794" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }