PC-Compounds ::= { { id { id cid 24761154 }, 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, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 5, 7, 11, 20, 21, 22, 5, 6, 8, 9, 7, 13, 12, 10, 23, 14, 24, 14, 16, 25, 26, 27, 28, 29, 30, 15, 31, 32, 17, 33, 34, 35, 36, 18, 19, 20, 37, 21, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 31, right 15, rtop 33, 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 { { 95748, 10, -4 }, { 40812, 10, -4 }, { 63024, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 43919, 10, -4 }, { 56648, 10, -4 }, { 43919, 10, -4 }, { 1403, 10, -3 }, { 53704, 10, -4 }, { 5369, 10, -4 }, { 56811, 10, -4 }, { 66596, 10, -4 }, { 50132, 10, -4 }, { 69702, 10, -4 }, { 53239, 10, -4 }, { 6613, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 38026, 10, -4 }, { 45845, 10, -4 }, { 49812, 10, -4 }, { 56648, 10, -4 }, { 62848, 10, -4 }, { 56648, 10, -4 }, { 39778, 10, -4 }, { 866, 10, -3 }, { 57845, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 70736, 10, -4 }, { 44066, 10, -4 }, { 75769, 10, -4 }, { 49098, 10, -4 }, { 72024, 10, -4 }, { 68057, 10, -4 }, { 60237, 10, -4 } }, y { { 4099, 10, -3 }, { 15398, 10, -4 }, { 71576, 10, -4 }, { 28446, 10, -4 }, { 18446, 10, -4 }, { 31493, 10, -4 }, { 23446, 10, -4 }, { 33446, 10, -4 }, { 13446, 10, -4 }, { 28446, 10, -4 }, { 5893, 10, -4 }, { 23446, 10, -4 }, { 40998, 10, -4 }, { 18446, 10, -4 }, { 4306, 10, -3 }, { 33446, 10, -4 }, { 52566, 10, -4 }, { 54628, 10, -4 }, { 60009, 10, -4 }, { 64133, 10, -4 }, { 69514, 10, -4 }, { 81081, 10, -4 }, { 39646, 10, -4 }, { 7246, 10, -4 }, { 3967, 10, -4 }, { 0, 10, 0 }, { 7819, 10, -4 }, { 17246, 10, -4 }, { 23446, 10, -4 }, { 29646, 10, -4 }, { 45613, 10, -4 }, { 15346, 10, -4 }, { 38446, 10, -4 }, { 38815, 10, -4 }, { 36546, 10, -4 }, { 28076, 10, -4 }, { 50013, 10, -4 }, { 5873, 10, -3 }, { 65412, 10, -4 }, { 74129, 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 { 2, 2, 3, 3, 4, 4, 4, 5, 6, 8, 9, 10, 17, 17, 18, 19 }, aid2 { 5, 7, 20, 21, 5, 6, 8, 9, 7, 10, 14, 14, 18, 19, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 37, 10, 1 } }, { 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 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B00000002000000000000000000000001600000003C40 0000000000005801FC00001C00000000000C08C11E043EC0F30C1000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E88000200000200001000040000 040000000000000000'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 "1,2,5-trimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl ]indole;iodide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,5-trimethyl-3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethen yl]indole;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 "1,2,5-trimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-y l)ethenyl]indole;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 "1,2,5-trimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethen yl]indole;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 "1,2,5-trimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethen yl]indole;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 "1,2,5-trimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl ]indole;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/C19H21N2.HI/c1-14-5-8-19-18(13-14)17(15(2)21(19)4 )7-6-16-9-11-20(3)12-10-16;/h5-13H,1-4H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JOPPBFIFHXQQTP-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.07495" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21IN2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C(=C2C=CC3=CC=[N+](C=C3)C)C)C.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C(=C2/C=C/C3=CC=[N+](C=C3)C)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 "2021.05.07" }, value fval { 88, 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 "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 } } }