PC-Compounds ::= { { id { id cid 44565095 }, 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 { f, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 28, 14, 15, 6, 7, 8, 10, 13, 38, 26, 27, 12, 16, 14, 29, 30, 15, 31, 32, 10, 11, 17, 12, 13, 18, 33, 19, 34, 35, 36, 37, 17, 39, 40, 22, 23, 20, 21, 24, 41, 25, 42, 26, 43, 27, 44, 28, 45, 28, 46, 47, 48 }, order { single, single, single, single, single, 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, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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 { { 1186, 10, -2 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 72764, 10, -4 }, { 82083, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 886, 10, -2 }, { 936, 10, -2 }, { 936, 10, -2 }, { 69192, 10, -4 }, { 85655, 10, -4 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 72298, 10, -4 }, { 88762, 10, -4 }, { 1086, 10, -2 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 54641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 7469, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 905, 10, -2 }, { 905, 10, -2 }, { 63125, 10, -4 }, { 89796, 10, -4 }, { 1067, 10, -2 }, { 1067, 10, -2 }, { 68158, 10, -4 }, { 94828, 10, -4 } }, y { { -5781, 10, -4 }, { -25782, 10, -4 }, { -15782, 10, -4 }, { -13829, 10, -4 }, { 30782, 10, -4 }, { -10782, 10, -4 }, { -25782, 10, -4 }, { -10782, 10, -4 }, { -781, 10, -4 }, { -10782, 10, -4 }, { 2266, 10, -4 }, { -15782, 10, -4 }, { -5781, 10, -4 }, { -30782, 10, -4 }, { -15782, 10, -4 }, { -781, 10, -4 }, { 4219, 10, -4 }, { 11771, 10, -4 }, { -5781, 10, -4 }, { -14442, 10, -4 }, { 2879, 10, -4 }, { 19214, 10, -4 }, { 13833, 10, -4 }, { -14442, 10, -4 }, { 2879, 10, -4 }, { 28719, 10, -4 }, { 23338, 10, -4 }, { -5781, 10, -4 }, { -31608, 10, -4 }, { -24705, 10, -4 }, { -6032, 10, -4 }, { -6032, 10, -4 }, { -21982, 10, -4 }, { -35531, 10, -4 }, { -35531, 10, -4 }, { -9955, 10, -4 }, { -16858, 10, -4 }, { -19722, 10, -4 }, { 2319, 10, -4 }, { 10418, 10, -4 }, { -19811, 10, -4 }, { 8248, 10, -4 }, { 17936, 10, -4 }, { 9219, 10, -4 }, { -19811, 10, -4 }, { 8248, 10, -4 }, { 33334, 10, -4 }, { 24617, 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 { 4, 4, 5, 5, 6, 6, 9, 9, 9, 10, 11, 16, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 10, 13, 26, 27, 12, 16, 10, 11, 17, 12, 13, 17, 22, 23, 20, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 5, 10, 2 } }, { 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 4 }, { 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 1 }, { 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 '00000371E07B21000000000000000000000000000001600000003C78 8100000000005801FC00001F00100000000C08E19E0E3CC0F3C99400A003346744008280203102 2008D9203864980A20E2C0D1D1872408609000D8C8071080C00E88000000040200001000000008 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 "4-[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]morpholi ne" }, { 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 "4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]morphol ine" }, { 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 "4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl] morpholine" }, { 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 "4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]morphol ine" }, { 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 "4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]morphol ine" }, { 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 "4-[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]morpholi ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H20FN3O/c24-18-3-1-17(2-4-18)23-22(16-7-9-25-1 0-8-16)20-6-5-19(15-21(20)26-23)27-11-13-28-14-12-27/h1-10,15,26H,11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CSXQIVPDKYFOKY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.15904043" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5" }, { 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 { 412, 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 "373.15904043" } }, count { heavy-atom 28, 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 1, tautomers -1 } } }