PC-Compounds ::= { { id { id cid 44565093 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, 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, c, c, c, h, h, h, h, h, h, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 31, 18, 49, 9, 10, 12, 15, 20, 48, 29, 30, 7, 8, 11, 32, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 13, 14, 18, 41, 42, 15, 43, 17, 44, 16, 17, 19, 45, 46, 47, 20, 21, 22, 23, 24, 25, 26, 29, 50, 30, 51, 27, 52, 28, 53, 31, 54, 31, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 14995, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 104114, 10, -4 }, { 113433, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 104114, 10, -4 }, { 10995, 10, -3 }, { 10722, 10, -3 }, { 11995, 10, -3 }, { 100542, 10, -4 }, { 117005, 10, -4 }, { 12495, 10, -3 }, { 12495, 10, -3 }, { 13495, 10, -3 }, { 13495, 10, -3 }, { 103648, 10, -4 }, { 120112, 10, -4 }, { 13995, 10, -3 }, { 7404, 10, -3 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 10604, 10, -3 }, { 2, 10, 0 }, { 94475, 10, -4 }, { 121146, 10, -4 }, { 12185, 10, -3 }, { 12185, 10, -3 }, { 13805, 10, -3 }, { 13805, 10, -3 }, { 99508, 10, -4 }, { 126179, 10, -4 } }, y { { -5781, 10, -4 }, { -30782, 10, -4 }, { -25782, 10, -4 }, { -13829, 10, -4 }, { 30782, 10, -4 }, { -15782, 10, -4 }, { -10782, 10, -4 }, { -25782, 10, -4 }, { -15782, 10, -4 }, { -30782, 10, -4 }, { -10782, 10, -4 }, { -30782, 10, -4 }, { -15782, 10, -4 }, { -781, 10, -4 }, { -10782, 10, -4 }, { -781, 10, -4 }, { 4219, 10, -4 }, { -25782, 10, -4 }, { 2266, 10, -4 }, { -5781, 10, -4 }, { 11771, 10, -4 }, { -5781, 10, -4 }, { 19214, 10, -4 }, { 13833, 10, -4 }, { -14442, 10, -4 }, { 2879, 10, -4 }, { -14442, 10, -4 }, { 2879, 10, -4 }, { 28719, 10, -4 }, { 23338, 10, -4 }, { -5781, 10, -4 }, { -18882, 10, -4 }, { -6032, 10, -4 }, { -6032, 10, -4 }, { -31608, 10, -4 }, { -24705, 10, -4 }, { -9955, 10, -4 }, { -16858, 10, -4 }, { -35531, 10, -4 }, { -35531, 10, -4 }, { -35531, 10, -4 }, { -35531, 10, -4 }, { -21982, 10, -4 }, { 2319, 10, -4 }, { 10418, 10, -4 }, { -21032, 10, -4 }, { -21032, 10, -4 }, { -19722, 10, -4 }, { -27682, 10, -4 }, { 17936, 10, -4 }, { 9219, 10, -4 }, { -19811, 10, -4 }, { 8248, 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, 11, 11, 13, 14, 15, 16, 16, 19, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 15, 20, 29, 30, 13, 14, 15, 17, 16, 17, 19, 20, 23, 24, 25, 26, 29, 30, 27, 28, 31, 31 } } } } } }, 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 { 555, 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 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 2 }, { 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 5 }, { 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 8100000000005801FC00001F00100800000D08E19E0E3CC0F3C99200A003346744008280203102 2008D9203864980A30E2C09191842008609000D8C8071080C00EC0000040000200008000008000 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 "2-[4-[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]-1-pi peridyl]ethanol" }, { 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 "2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-1-p iperidinyl]ethanol" }, { 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 "2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6- yl]piperidin-1-yl]ethanol" }, { 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 "2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]pipe ridin-1-yl]ethanol" }, { 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 "2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]pipe ridin-1-yl]ethanol" }, { 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 "2-[4-[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]piper idino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H26FN3O/c27-22-4-1-20(2-5-22)26-25(19-7-11-28- 12-8-19)23-6-3-21(17-24(23)29-26)18-9-13-30(14-10-18)15-16-31/h1-8,11-12,17-18 ,29,31H,9-10,13-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XSXZCGAGBCHSBX-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 { 43, 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 "415.20599062" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5) CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5) CCO" }, { 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 { 522, 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 "415.20599062" } }, count { heavy-atom 31, 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 } } }