PC-Compounds ::= { { id { id cid 24761059 }, 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 }, element { i, cl, n, n, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 13, 6, 8, 12, 19, 20, 21, 6, 7, 9, 10, 8, 11, 22, 13, 23, 14, 24, 15, 25, 26, 27, 28, 14, 29, 16, 30, 17, 18, 19, 31, 20, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 25, right 15, rtop 30, rbottom 16, 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 }, conformers { { x { { 90378, 10, -4 }, { 0, 10, 0 }, { 35443, 10, -4 }, { 57655, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 35443, 10, -4 }, { 41279, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3855, 10, -3 }, { 3855, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 48335, 10, -4 }, { 51441, 10, -4 }, { 44763, 10, -4 }, { 61226, 10, -4 }, { 4787, 10, -3 }, { 64333, 10, -4 }, { 60761, 10, -4 }, { 47479, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34409, 10, -4 }, { 32656, 10, -4 }, { 40476, 10, -4 }, { 44443, 10, -4 }, { 3291, 10, -4 }, { 52475, 10, -4 }, { 38696, 10, -4 }, { 65367, 10, -4 }, { 43729, 10, -4 }, { 704, 10, -2 }, { 66654, 10, -4 }, { 62687, 10, -4 }, { 54868, 10, -4 } }, y { { 4099, 10, -3 }, { 33446, 10, -4 }, { 15398, 10, -4 }, { 71576, 10, -4 }, { 28446, 10, -4 }, { 18446, 10, -4 }, { 31493, 10, -4 }, { 23446, 10, -4 }, { 33446, 10, -4 }, { 13446, 10, -4 }, { 40998, 10, -4 }, { 5893, 10, -4 }, { 28446, 10, -4 }, { 18446, 10, -4 }, { 4306, 10, -3 }, { 52566, 10, -4 }, { 60009, 10, -4 }, { 54628, 10, -4 }, { 69514, 10, -4 }, { 64133, 10, -4 }, { 81081, 10, -4 }, { 23446, 10, -4 }, { 39646, 10, -4 }, { 7246, 10, -4 }, { 45613, 10, -4 }, { 3967, 10, -4 }, { 0, 10, 0 }, { 7819, 10, -4 }, { 15346, 10, -4 }, { 38446, 10, -4 }, { 5873, 10, -3 }, { 50013, 10, -4 }, { 74129, 10, -4 }, { 65412, 10, -4 }, { 79155, 10, -4 }, { 86974, 10, -4 }, { 83007, 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, 5, 6, 7, 9, 10, 13, 16, 16, 17, 18 }, aid2 { 6, 8, 19, 20, 6, 7, 9, 10, 8, 13, 14, 14, 17, 18, 19, 20 } } } } } }, 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 { 349, 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 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 "2021.10.14" }, value binary '00000371E07B00000402000000000000000000000001600000003C40 0000000000005801FC00001C02000000000C0AC11E243EC0F30C1000A003346744008280203107 2008D8203866980820E2C19391842008608000C8C8071080C00E80004020000200000000804000 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 "5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vin yl]indole;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 "5-chloro-1-methyl-3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)eth enyl]indole;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 "5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4 -yl)ethenyl]indole;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 "5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)eth enyl]indole;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 "5-chloranyl-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl) ethenyl]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 "5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vin yl]indole;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/C17H16ClN2.HI/c1-19-9-7-13(8-10-19)3-4-14-12-20(2 )17-6-5-15(18)11-16(14)17;/h3-12H,1-2H3;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 "YVOBYUIERARUEY-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 "410.00467" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16ClIN2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C2=C1C=CC(=C2)Cl)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 "CN1C=C(C2=C1C=CC(=C2)Cl)/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 "410.00467" } }, count { heavy-atom 21, 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 } } }