PC-Compounds ::= { { id { id cid 70730882 }, 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, 58 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 17, 18, 13, 6, 10, 13, 12, 14, 15, 21, 22, 25, 7, 8, 28, 9, 29, 30, 12, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 39, 40, 16, 17, 41, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 20, 21, 22, 23, 51, 24, 26, 52, 27, 53, 54, 55, 56, 27, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 28, parity any, type tetrahedral } }, 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, 58 }, conformers { { x { { 109065, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 95708, 10, -4 }, { 46783, 10, -4 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 68994, 10, -4 }, { 56103, 10, -4 }, { 59209, 10, -4 }, { 8903, 10, -3 }, { 59674, 10, -4 }, { 105493, 10, -4 }, { 92601, 10, -4 }, { 49889, 10, -4 }, { 112171, 10, -4 }, { 9928, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 7064, 10, -3 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 73981, 10, -4 }, { 81557, 10, -4 }, { 74258, 10, -4 }, { 66682, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 94293, 10, -4 }, { 86717, 10, -4 }, { 110757, 10, -4 }, { 10318, 10, -3 }, { 87132, 10, -4 }, { 88776, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 117641, 10, -4 }, { 115997, 10, -4 }, { 94016, 10, -4 }, { 101592, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43996, 10, -4 }, { 51815, 10, -4 }, { 55783, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -11817, 10, -4 }, { -3117, 10, -4 }, { 13831, 10, -4 }, { 3069, 10, -4 }, { -23336, 10, -4 }, { 15893, 10, -4 }, { 25398, 10, -4 }, { 845, 10, -3 }, { 32841, 10, -4 }, { 21274, 10, -4 }, { 30779, 10, -4 }, { 10512, 10, -4 }, { 4326, 10, -4 }, { 5132, 10, -4 }, { -6436, 10, -4 }, { 2264, 10, -4 }, { -2311, 10, -4 }, { -13879, 10, -4 }, { -7242, 10, -4 }, { -10289, 10, -4 }, { -15289, 10, -4 }, { -20289, 10, -4 }, { -5289, 10, -4 }, { -25289, 10, -4 }, { -32841, 10, -4 }, { -10289, 10, -4 }, { -20289, 10, -4 }, { 1, 10, 0 }, { 22478, 10, -4 }, { 30278, 10, -4 }, { 5174, 10, -4 }, { 2698, 10, -4 }, { 36118, 10, -4 }, { 38594, 10, -4 }, { 24194, 10, -4 }, { 16395, 10, -4 }, { 36976, 10, -4 }, { 31653, 10, -4 }, { 13789, 10, -4 }, { 16265, 10, -4 }, { 8408, 10, -4 }, { 10884, 10, -4 }, { -3516, 10, -4 }, { -11315, 10, -4 }, { 846, 10, -3 }, { 3137, 10, -4 }, { -5232, 10, -4 }, { 2568, 10, -4 }, { -17155, 10, -4 }, { -19631, 10, -4 }, { -15289, 10, -4 }, { 911, 10, -4 }, { -31489, 10, -4 }, { -34768, 10, -4 }, { -38735, 10, -4 }, { -30915, 10, -4 }, { -7189, 10, -4 }, { -23389, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 19, 19, 20, 20, 22, 23, 24, 26 }, aid2 { 21, 22, 8, 20, 21, 22, 23, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 494, 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801F000001E00000000000C28E19E063EC0F30C1400A803357754008280203102 2008D8213864980A20F2C0D591872008608600D8C8071C89C09E80000000000200000000000000 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 "2-(1-methylindol-3-yl)-1-[2-(2-morpholinoethyl)-1-piperidy l]ethanone" }, { 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 "2-(1-methyl-3-indolyl)-1-[2-[2-(4-morpholinyl)ethyl]-1-pip eridinyl]ethanone" }, { 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 "2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperid in-1-yl]ethanone" }, { 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 "2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperid in-1-yl]ethanone" }, { 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 "2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperid in-1-yl]ethanone" }, { 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 "2-(1-methylindol-3-yl)-1-[2-(2-morpholinoethyl)piperidino] ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H31N3O2/c1-23-17-18(20-7-2-3-8-21(20)23)16-22( 26)25-10-5-4-6-19(25)9-11-24-12-14-27-15-13-24/h2-3,7-8,17,19H,4-6,9-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BQVRTNMLYNBOBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.24162724" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C2=CC=CC=C21)CC(=O)N3CCCCC3CCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C2=CC=CC=C21)CC(=O)N3CCCCC3CCN4CCOCC4" }, { 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 { 377, 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 "369.24162724" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }