PC-Compounds ::= { { id { id cid 67571211 }, 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 }, element { i, s, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 13, 7, 10, 11, 24, 27, 28, 6, 7, 29, 30, 8, 31, 32, 33, 34, 9, 35, 36, 12, 37, 38, 13, 14, 15, 16, 39, 40, 17, 18, 41, 20, 42, 43, 44, 45, 19, 46, 19, 47, 48, 21, 49, 22, 23, 25, 50, 26, 51, 25, 26, 52, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 11, lbottom 42, right 20, rtop 21, rbottom 49, parity any, 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 }, conformers { { x { { 49181, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 92988, 10, -4 }, { 45044, 10, -4 }, { 4815, 10, -3 }, { 35259, 10, -4 }, { 57935, 10, -4 }, { 61042, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 70827, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 47988, 10, -4 }, { 73934, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 52988, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 67988, 10, -4 }, { 82988, 10, -4 }, { 77988, 10, -4 }, { 77988, 10, -4 }, { 97988, 10, -4 }, { 97988, 10, -4 }, { 45249, 10, -4 }, { 51182, 10, -4 }, { 47945, 10, -4 }, { 42012, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 58141, 10, -4 }, { 64074, 10, -4 }, { 60836, 10, -4 }, { 54904, 10, -4 }, { 71033, 10, -4 }, { 76965, 10, -4 }, { 1403, 10, -3 }, { 51088, 10, -4 }, { 79827, 10, -4 }, { 7586, 10, -3 }, { 6804, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 49888, 10, -4 }, { 64888, 10, -4 }, { 64888, 10, -4 }, { 81088, 10, -4 }, { 81088, 10, -4 }, { 92619, 10, -4 }, { 101088, 10, -4 }, { 103358, 10, -4 }, { 103358, 10, -4 }, { 101088, 10, -4 }, { 92619, 10, -4 } }, y { { 0, 10, 0 }, { 39622, 10, -4 }, { 55717, 10, -4 }, { 39009, 10, -4 }, { 67284, 10, -4 }, { 76789, 10, -4 }, { 65222, 10, -4 }, { 78852, 10, -4 }, { 88357, 10, -4 }, { 52669, 10, -4 }, { 47669, 10, -4 }, { 90419, 10, -4 }, { 42669, 10, -4 }, { 57669, 10, -4 }, { 47669, 10, -4 }, { 99924, 10, -4 }, { 37669, 10, -4 }, { 52669, 10, -4 }, { 42669, 10, -4 }, { 39009, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 47669, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 47669, 10, -4 }, { 30349, 10, -4 }, { 47669, 10, -4 }, { 61088, 10, -4 }, { 66411, 10, -4 }, { 82986, 10, -4 }, { 77663, 10, -4 }, { 71419, 10, -4 }, { 66096, 10, -4 }, { 72655, 10, -4 }, { 77978, 10, -4 }, { 94553, 10, -4 }, { 8923, 10, -3 }, { 84222, 10, -4 }, { 89545, 10, -4 }, { 63869, 10, -4 }, { 53039, 10, -4 }, { 97998, 10, -4 }, { 105817, 10, -4 }, { 10185, 10, -3 }, { 31469, 10, -4 }, { 55769, 10, -4 }, { 39569, 10, -4 }, { 3364, 10, -3 }, { 2498, 10, -3 }, { 53039, 10, -4 }, { 2498, 10, -3 }, { 53039, 10, -4 }, { 27249, 10, -4 }, { 2498, 10, -3 }, { 33449, 10, -4 }, { 44569, 10, -4 }, { 53039, 10, -4 }, { 50769, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 10, 10, 13, 14, 15, 17, 18, 21, 21, 22, 23, 24, 24 }, aid2 { 11, 13, 10, 11, 13, 14, 17, 18, 20, 19, 19, 22, 23, 25, 26, 25, 26 } } } } } }, 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 { 442, 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 3 }, { 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 9 }, { 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 '00000371E07B00004002000000000000000000000001600000003060 0000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A 3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000 000200000000000000'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 "4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dime thyl-aniline;iodide" }, { 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 "4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-di methylaniline;iodide" }, { 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 "4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide" }, { 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 "4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-di methylaniline;iodide" }, { 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 "4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-di methyl-aniline;iodide" }, { 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 "[4-[2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]- dimethyl-amine;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H31N2S.HI/c1-4-5-6-7-10-19-26-22-11-8-9-12-23( 22)27-24(26)18-15-20-13-16-21(17-14-20)25(2)3;/h8-9,11-18H,4-7,10,19H2,1-3H3;1 H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PHHNYVCDYBWSTC-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.12527" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H31IN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]" }, { 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 { 354, 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 "506.12527" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }