PC-Compounds ::= { { id { id cid 24747725 }, 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, 72, 73, 74 }, element { br, cl, s, 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, 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, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33 }, aid2 { 30, 23, 24, 5, 6, 8, 9, 7, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 42, 43, 44, 45, 12, 46, 47, 15, 48, 49, 13, 50, 51, 14, 52, 53, 16, 54, 55, 18, 56, 17, 57, 58, 19, 59, 60, 20, 21, 22, 61, 62, 23, 25, 24, 26, 27, 63, 64, 28, 29, 30, 65, 31, 66, 67, 68, 69, 32, 70, 33, 71, 32, 33, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 15, ltop 11, lbottom 56, right 18, rtop 20, rbottom 21, parity same, type planar } }, 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, 72, 73, 74 }, conformers { { x { { 126914, 10, -4 }, { 67319, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 44338, 10, -4 }, { 54338, 10, -4 }, { 66659, 10, -4 }, { 40678, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 75319, 10, -4 }, { 32018, 10, -4 }, { 83979, 10, -4 }, { 83979, 10, -4 }, { 32018, 10, -4 }, { 9264, 10, -3 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 9264, 10, -3 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 1013, 10, -2 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 60119, 10, -4 }, { 64104, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 55878, 10, -4 }, { 51893, 10, -4 }, { 49708, 10, -4 }, { 41238, 10, -4 }, { 38969, 10, -4 }, { 48969, 10, -4 }, { 57438, 10, -4 }, { 59708, 10, -4 }, { 68779, 10, -4 }, { 72764, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 64538, 10, -4 }, { 60553, 10, -4 }, { 7744, 10, -3 }, { 81425, 10, -4 }, { 73198, 10, -4 }, { 69213, 10, -4 }, { 26648, 10, -4 }, { 861, 10, -2 }, { 90085, 10, -4 }, { 81859, 10, -4 }, { 77873, 10, -4 }, { 9476, 10, -3 }, { 98745, 10, -4 }, { 90519, 10, -4 }, { 86534, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 1044, 10, -2 }, { 106669, 10, -4 }, { 982, 10, -2 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 } }, y { { 68427, 10, -4 }, { 26788, 10, -4 }, { 6546, 10, -4 }, { 56546, 10, -4 }, { 61546, 10, -4 }, { 51546, 10, -4 }, { 71546, 10, -4 }, { 65206, 10, -4 }, { 47886, 10, -4 }, { 76546, 10, -4 }, { 41546, 10, -4 }, { 86546, 10, -4 }, { 91546, 10, -4 }, { 101546, 10, -4 }, { 36546, 10, -4 }, { 106546, 10, -4 }, { 116546, 10, -4 }, { 26546, 10, -4 }, { 121546, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 131546, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 136546, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 21754, 10, -4 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 11338, 10, -4 }, { 5572, 10, -3 }, { 62623, 10, -4 }, { 57372, 10, -4 }, { 5047, 10, -3 }, { 77372, 10, -4 }, { 7047, 10, -3 }, { 68306, 10, -4 }, { 70576, 10, -4 }, { 62106, 10, -4 }, { 44786, 10, -4 }, { 42517, 10, -4 }, { 50986, 10, -4 }, { 7072, 10, -3 }, { 77623, 10, -4 }, { 3572, 10, -3 }, { 42623, 10, -4 }, { 92372, 10, -4 }, { 8547, 10, -3 }, { 8572, 10, -3 }, { 92623, 10, -4 }, { 107372, 10, -4 }, { 10047, 10, -3 }, { 39646, 10, -4 }, { 10072, 10, -3 }, { 107623, 10, -4 }, { 122372, 10, -4 }, { 11547, 10, -3 }, { 11572, 10, -3 }, { 122623, 10, -4 }, { 137372, 10, -4 }, { 13047, 10, -3 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 131177, 10, -4 }, { 139646, 10, -4 }, { 141916, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 24875, 10, -4 }, { 8217, 10, -4 }, { 8217, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 23, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 23, 25, 24, 26, 28, 29, 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 { 559, 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 2 }, { 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 0 }, { 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 13 }, { 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 '00000371F07A00004410000000000000000000000000000000003460 80000000000000914000001C06000000000C02C15824320183000008800220420000020000200D 10088818080288082022A19310842000208000A888071080C00E00020020000400000004004000 080000000000000000'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 "[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-un decyl-ammonium;bromide" }, { 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 "[(3Z)-3-(2-chloro-9-thioxanthenylidene)propyl]-dimethyl-un decylammonium;bromide" }, { 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 "[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dime thyl-undecylazanium;bromide" }, { 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 "[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-un decylazanium;bromide" }, { 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 "[(3Z)-3-(2-chloranylthioxanthen-9-ylidene)propyl]-dimethyl -undecyl-azanium;bromide" }, { 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 "[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-un decyl-ammonium;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H41ClNS.BrH/c1-4-5-6-7-8-9-10-11-14-21-31(2,3) 22-15-17-25-26-16-12-13-18-28(26)32-29-20-19-24(30)23-27(25)29;/h12-13,16-20,2 3H,4-11,14-15,21-22H2,1-3H3;1H/q+1;/p-1/b25-17-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XNZDUZXLPJISGW-JVKBBZCWSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "549.18316" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H41BrClNS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "551.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCC[N+](C)(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[B r-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCC[N+](C)(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl .[Br-]" }, { 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 { 253, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "549.18316" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }