PC-Compounds ::= { { id { id cid 18513265 }, 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 }, element { cl, o, 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, 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 4, value 1 } } }, bonds { aid1 { 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 10, 5, 6, 13, 11, 17, 20, 7, 10, 8, 9, 8, 12, 28, 14, 16, 11, 29, 30, 18, 19, 15, 31, 15, 32, 33, 34, 35, 36, 21, 22, 23, 37, 24, 38, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45, 26, 46, 47, 48 }, order { double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 94172, 10, -4 }, { 45044, 10, -4 }, { 2269, 10, -3 }, { 31687, 10, -4 }, { 32152, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 35259, 10, -4 }, { 2858, 10, -3 }, { 47988, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 25008, 10, -4 }, { 52988, 10, -4 }, { 52988, 10, -4 }, { 41472, 10, -4 }, { 28115, 10, -4 }, { 15223, 10, -4 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 44579, 10, -4 }, { 379, 10, -2 }, { 67988, 10, -4 }, { 34078, 10, -4 }, { 24755, 10, -4 }, { 23111, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 45613, 10, -4 }, { 23974, 10, -4 }, { 16502, 10, -4 }, { 9157, 10, -4 }, { 13945, 10, -4 }, { 66088, 10, -4 }, { 66088, 10, -4 }, { 50645, 10, -4 }, { 39826, 10, -4 }, { 74188, 10, -4 } }, y { { 40304, 10, -4 }, { 3979, 10, -3 }, { 54404, 10, -4 }, { 24904, 10, -4 }, { 51357, 10, -4 }, { 64404, 10, -4 }, { 59404, 10, -4 }, { 67452, 10, -4 }, { 69404, 10, -4 }, { 41852, 10, -4 }, { 34409, 10, -4 }, { 59404, 10, -4 }, { 49404, 10, -4 }, { 64404, 10, -4 }, { 54404, 10, -4 }, { 79404, 10, -4 }, { 17461, 10, -4 }, { 50744, 10, -4 }, { 68065, 10, -4 }, { 22841, 10, -4 }, { 7955, 10, -4 }, { 19523, 10, -4 }, { 50744, 10, -4 }, { 68065, 10, -4 }, { 13336, 10, -4 }, { 5893, 10, -4 }, { 59404, 10, -4 }, { 73345, 10, -4 }, { 39288, 10, -4 }, { 31489, 10, -4 }, { 43204, 10, -4 }, { 67504, 10, -4 }, { 51304, 10, -4 }, { 79404, 10, -4 }, { 85604, 10, -4 }, { 79404, 10, -4 }, { 45375, 10, -4 }, { 73434, 10, -4 }, { 27456, 10, -4 }, { 3341, 10, -4 }, { 2559, 10, -3 }, { 20801, 10, -4 }, { 13456, 10, -4 }, { 45375, 10, -4 }, { 73434, 10, -4 }, { 12058, 10, -4 }, { 0, 10, 0 }, { 59404, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 6, 6, 7, 9, 12, 12, 13, 14, 17, 18, 19, 20, 21, 23, 24, 25 }, aid2 { 5, 6, 13, 17, 20, 7, 8, 9, 8, 14, 18, 19, 15, 15, 21, 23, 24, 25, 26, 27, 27, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 487, 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 4 }, { 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 '00000371E07B20000400000000000000000000000001600000003C58 8000000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B47744008280203702 2008D821B864D80820F2C0D5B1842108608000C8C9071889C09E80000000000000000000000000 000000000000000000'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-(8-methyl-2-phenyl-indolizin-3-yl)-2-(2-methylpyridin-1- ium-1-yl)ethanone;chloride" }, { 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-(8-methyl-2-phenyl-3-indolizinyl)-2-(2-methyl-1-pyridin- 1-iumyl)ethanone;chloride" }, { 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-(8-methyl-2-phenylindolizin-3-yl)-2-(2-methylpyridin-1-i um-1-yl)ethanone;chloride" }, { 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-(8-methyl-2-phenylindolizin-3-yl)-2-(2-methylpyridin-1-i um-1-yl)ethanone;chloride" }, { 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-(8-methyl-2-phenyl-indolizin-3-yl)-2-(2-methylpyridin-1- ium-1-yl)ethanone;chloride" }, { 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-(8-methyl-2-phenyl-indolizin-3-yl)-2-(2-methylpyridin-1- ium-1-yl)ethanone;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N2O.ClH/c1-17-9-8-14-25-21(17)15-20(19-11-4 -3-5-12-19)23(25)22(26)16-24-13-7-6-10-18(24)2;/h3-15H,16H2,1-2H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LMEDDCJMOSWYAX-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 "376.1342410" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3C)C4=CC=CC=C4.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3C)C4=CC=CC=C4.[Cl-]" }, { 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 { 254, 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 "376.1342410" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }