PC-Compound ::= { id { id cid 51429 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { cl, s, o, o, o, o, n, 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, 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, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 2, 2, 2, 2, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 38, 38, 38 }, aid2 { 3, 4, 8, 14, 24, 38, 37, 16, 18, 49, 50, 21, 53, 22, 23, 37, 70, 71, 12, 13, 39, 40, 14, 41, 42, 15, 43, 44, 45, 46, 19, 47, 48, 17, 20, 22, 28, 24, 25, 31, 51, 52, 23, 30, 26, 27, 29, 32, 26, 27, 54, 55, 56, 33, 57, 34, 37, 35, 58, 59, 60, 61, 36, 62, 34, 63, 64, 36, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 100897, 10, -4 }, { 4001, 10, -3 }, { 4501, 10, -3 }, { 3501, 10, -3 }, { 65991, 10, -4 }, { 57437, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 74756, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 6627, 10, -3 }, { 6627, 10, -3 }, { 31071, 10, -4 }, { 5369, 10, -4 }, { 31071, 10, -4 }, { 75331, 10, -4 }, { 75331, 10, -4 }, { 2201, 10, -3 }, { 2201, 10, -3 }, { 66155, 10, -4 }, { 74651, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 28796, 10, -4 }, { 2481, 10, -3 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 42471, 10, -4 }, { 54871, 10, -4 }, { 20135, 10, -4 }, { 1615, 10, -3 }, { 5404, 10, -3 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 34641, 10, -4 }, { 66199, 10, -4 }, { 31143, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 31143, 10, -4 }, { 80688, 10, -4 }, { 80688, 10, -4 }, { 16653, 10, -4 }, { 16653, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 }, { 74685, 10, -4 }, { 80161, 10, -4 } }, y { { 73481, 10, -4 }, { 96645, 10, -4 }, { 105306, 10, -4 }, { 87985, 10, -4 }, { 61645, 10, -4 }, { 64, 10, -2 }, { 51645, 10, -4 }, { 91645, 10, -4 }, { 21645, 10, -4 }, { 62, 10, -2 }, { 116645, 10, -4 }, { 111645, 10, -4 }, { 126645, 10, -4 }, { 101645, 10, -4 }, { 131645, 10, -4 }, { 41645, 10, -4 }, { 36645, 10, -4 }, { 61645, 10, -4 }, { 141645, 10, -4 }, { 36645, 10, -4 }, { 81645, 10, -4 }, { 26645, 10, -4 }, { 26645, 10, -4 }, { 66645, 10, -4 }, { 66645, 10, -4 }, { 76645, 10, -4 }, { 76645, 10, -4 }, { 41992, 10, -4 }, { 21299, 10, -4 }, { 41992, 10, -4 }, { 146645, 10, -4 }, { 21299, 10, -4 }, { 36854, 10, -4 }, { 26437, 10, -4 }, { 36854, 10, -4 }, { 26437, 10, -4 }, { 11299, 10, -4 }, { 66645, 10, -4 }, { 117722, 10, -4 }, { 110819, 10, -4 }, { 110569, 10, -4 }, { 117471, 10, -4 }, { 125569, 10, -4 }, { 132471, 10, -4 }, { 102722, 10, -4 }, { 95819, 10, -4 }, { 132722, 10, -4 }, { 125819, 10, -4 }, { 51645, 10, -4 }, { 51645, 10, -4 }, { 140569, 10, -4 }, { 147471, 10, -4 }, { 94745, 10, -4 }, { 63545, 10, -4 }, { 79745, 10, -4 }, { 79745, 10, -4 }, { 48191, 10, -4 }, { 48191, 10, -4 }, { 152015, 10, -4 }, { 149745, 10, -4 }, { 141276, 10, -4 }, { 15099, 10, -4 }, { 39974, 10, -4 }, { 23316, 10, -4 }, { 39974, 10, -4 }, { 23316, 10, -4 }, { 61276, 10, -4 }, { 69745, 10, -4 }, { 72015, 10, -4 }, { 0, 10, 0 }, { 9237, 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 { 9, 9, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 24, 25, 28, 29, 30, 32, 33, 35 }, aid2 { 22, 23, 17, 20, 22, 28, 24, 25, 23, 30, 26, 27, 29, 32, 26, 27, 33, 34, 35, 36, 34, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 835, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07BB8004400000000000000000000000000000000003C60C1 000000000000B1FC00001E04104000000C0C85DE02B2C6F2C81402A80325725470C28820252220 089821376CD80E26FAC4F5DB8535A866D019D8E9C798D9C19E0000820200021000000104040004 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-carbamoylacridin-9-yl)-[4-(heptylsulfonylamino)-2-methoxy -phenyl]ammonium;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-carbamoyl-9-acridinyl)-[4-(heptylsulfonylamino)-2-methoxy phenyl]ammonium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-carbamoylacridin-9-yl)-[4-(heptylsulfonylamino)-2-methoxy phenyl]azanium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-aminocarbonylacridin-9-yl)-[4-(heptylsulfonylamino)-2-met hoxy-phenyl]azanium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-carbamoylacridin-9-yl)-[4-(heptylsulfonylamino)-2-methoxy -phenyl]ammonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C28H32N4O4S.ClH/c1-3-4-5-6-9-17-37(34,35)32-19-15-1 6-24(25(18-19)36-2)31-26-20-11-7-8-14-23(20)30-27-21(26)12-10-13-22(27)28(29)3 3;/h7-8,10-16,18,32H,3-6,9,17H2,1-2H3,(H2,29,33)(H,30,31);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QINJJWYAPKSMHD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 556191104, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H33ClN4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55710402, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=C C=C42)C(=O)N)OC.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)[NH2+]C2=C3C=CC=C(C3=NC4=CC=C C=C42)C(=O)N)OC.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 136, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 556191104, 10, -6 } } }, count { heavy-atom 38, 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 9 } }