PC-Compounds ::= { { id { id cid 54604878 }, 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 }, element { i, cl, s, n, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 6, 7, 5, 7, 9, 6, 8, 10, 11, 12, 21, 22, 23, 24, 13, 25, 14, 26, 13, 27, 28, 15, 29, 16, 17, 18, 30, 19, 31, 20, 32, 20, 33 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 26, right 14, rtop 29, rbottom 15, parity opposite, 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 }, conformers { { x { { 43997, 10, -4 }, { 92988, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 1403, 10, -3 }, { 35259, 10, -4 }, { 1403, 10, -3 }, { 47988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 52988, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 67988, 10, -4 }, { 77988, 10, -4 }, { 77988, 10, -4 }, { 82988, 10, -4 }, { 1403, 10, -3 }, { 41152, 10, -4 }, { 37185, 10, -4 }, { 29366, 10, -4 }, { 1403, 10, -3 }, { 51088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 49888, 10, -4 }, { 64888, 10, -4 }, { 64888, 10, -4 }, { 81088, 10, -4 }, { 81088, 10, -4 } }, y { { 0, 10, 0 }, { 39001, 10, -4 }, { 39614, 10, -4 }, { 55709, 10, -4 }, { 52662, 10, -4 }, { 42662, 10, -4 }, { 47662, 10, -4 }, { 57662, 10, -4 }, { 65214, 10, -4 }, { 37662, 10, -4 }, { 47662, 10, -4 }, { 52662, 10, -4 }, { 42662, 10, -4 }, { 39001, 10, -4 }, { 39001, 10, -4 }, { 47662, 10, -4 }, { 30341, 10, -4 }, { 47662, 10, -4 }, { 30341, 10, -4 }, { 39001, 10, -4 }, { 63862, 10, -4 }, { 63288, 10, -4 }, { 71107, 10, -4 }, { 6714, 10, -3 }, { 31462, 10, -4 }, { 53031, 10, -4 }, { 55762, 10, -4 }, { 39562, 10, -4 }, { 33632, 10, -4 }, { 53031, 10, -4 }, { 24972, 10, -4 }, { 53031, 10, -4 }, { 24972, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 8, 10, 12, 15, 15, 16, 17, 18, 19 }, aid2 { 6, 7, 5, 7, 6, 8, 10, 12, 13, 13, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 325, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07A00004402000000000000000000000001600000003060 0000000000005801F400001C06000000000C0A815E2432C1B30C1008A4032462440083F0A0610F 3848D83C3866980820A2E19391842008608000E8C8071080000E04000000000001000800000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)vinyl]-3-methyl-1,3-benzothiazol- 3-ium;iodide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazo l-3-ium;iodide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benz othiazol-3-ium;iodide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazo l-3-ium;iodide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazo l-3-ium;iodide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(E)-2-(4-chlorophenyl)vinyl]-3-methyl-1,3-benzothiazol- 3-ium;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13ClNS.HI/c1-18-14-4-2-3-5-15(14)19-16(18)11- 8-12-6-9-13(17)10-7-12;/h2-11H,1H3;1H/q+1;/p-1/b11-8+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QUDXHZHAWBZDDO-YGCVIUNWSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.95020" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13ClINS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)Cl.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)Cl.[I-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 321, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.95020" } }, count { heavy-atom 20, 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 } } }