PC-Compounds ::= { { id { id cid 23724431 }, 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 }, element { i, n, n, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 8, 20, 21, 22, 9, 10, 23, 6, 11, 7, 12, 8, 13, 24, 25, 26, 27, 28, 29, 30, 14, 31, 15, 32, 16, 33, 15, 34, 35, 17, 36, 18, 19, 20, 37, 21, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 33, right 16, rtop 36, rbottom 17, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 87088, 10, -4 }, { 32152, 10, -4 }, { 54364, 10, -4 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 45044, 10, -4 }, { 2858, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 35259, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 45044, 10, -4 }, { 4815, 10, -3 }, { 57935, 10, -4 }, { 41472, 10, -4 }, { 61042, 10, -4 }, { 44579, 10, -4 }, { 5747, 10, -3 }, { 39399, 10, -4 }, { 44188, 10, -4 }, { 43765, 10, -4 }, { 5111, 10, -3 }, { 46322, 10, -4 }, { 23966, 10, -4 }, { 2444, 10, -3 }, { 33195, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 31118, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 49184, 10, -4 }, { 62076, 10, -4 }, { 35405, 10, -4 }, { 67109, 10, -4 }, { 40438, 10, -4 }, { 63364, 10, -4 }, { 59396, 10, -4 }, { 51577, 10, -4 } }, y { { 44072, 10, -4 }, { 21563, 10, -4 }, { 7774, 10, -3 }, { 12058, 10, -4 }, { 2461, 10, -3 }, { 3461, 10, -3 }, { 37658, 10, -4 }, { 2961, 10, -3 }, { 9996, 10, -4 }, { 4615, 10, -4 }, { 1961, 10, -3 }, { 3961, 10, -3 }, { 47163, 10, -4 }, { 2461, 10, -3 }, { 3461, 10, -3 }, { 49225, 10, -4 }, { 5873, 10, -3 }, { 60792, 10, -4 }, { 66173, 10, -4 }, { 70298, 10, -4 }, { 75678, 10, -4 }, { 87246, 10, -4 }, { 16672, 10, -4 }, { 2961, 10, -3 }, { 3929, 10, -4 }, { 8717, 10, -4 }, { 16062, 10, -4 }, { 8755, 10, -4 }, { 0, 10, 0 }, { 474, 10, -4 }, { 1341, 10, -3 }, { 4581, 10, -3 }, { 51777, 10, -4 }, { 2151, 10, -3 }, { 3771, 10, -3 }, { 4461, 10, -3 }, { 56178, 10, -4 }, { 64895, 10, -4 }, { 71576, 10, -4 }, { 80293, 10, -4 }, { 8532, 10, -3 }, { 93139, 10, -4 }, { 89172, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 6, 7, 11, 12, 14, 17, 17, 18, 19 }, aid2 { 5, 8, 20, 21, 6, 11, 7, 12, 8, 14, 15, 15, 18, 19, 20, 21 } } } } } }, 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 { 355, 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 1 }, { 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 3 }, { 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 '00000371E07B00000002000000000000000000000001600000003C40 0000000000005801FC00001C00000000000C28C11E043EC0F30C1000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000000000200000000000000 040000000000000000'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 "1-isopropyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]ind ole;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 "3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1-propan-2-y lindole;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 "3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-pro pan-2-ylindole;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 "3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-propan-2-y lindole;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 "3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-propan-2-y l-indole;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 "1-isopropyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]ind ole;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/C19H21N2.HI/c1-15(2)21-14-17(18-6-4-5-7-19(18)21) 9-8-16-10-12-20(3)13-11-16;/h4-15H,1-3H3;1H/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 "NVJCUSHRHPTHNL-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 "404.07495" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21IN2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C=C(C2=CC=CC=C21)C=CC3=CC=[N+](C=C3)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 "CC(C)N1C=C(C2=CC=CC=C21)/C=C/C3=CC=[N+](C=C3)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 { 88, 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 "404.07495" } }, count { heavy-atom 22, 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 } } }