PC-Compounds ::= { { id { id cid 23897 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 16, 17, 11, 7, 13, 14, 10, 15, 32, 6, 7, 11, 21, 8, 22, 23, 24, 25, 10, 26, 27, 10, 11, 12, 15, 18, 16, 28, 29, 17, 30, 31, 19, 33, 34, 35, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 21, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 81424, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 8726, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 8453, 10, -3 }, { 9726, 10, -3 }, { 94315, 10, -4 }, { 54641, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 8335, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 84325, 10, -4 }, { 78392, 10, -4 }, { 9726, 10, -3 }, { 10346, 10, -3 }, { 9726, 10, -3 }, { 95594, 10, -4 }, { 100382, 10, -4 }, { 93037, 10, -4 } }, y { { -803, 10, -3 }, { 1697, 10, -3 }, { 197, 10, -3 }, { -11077, 10, -4 }, { 197, 10, -3 }, { -803, 10, -3 }, { 697, 10, -3 }, { -1303, 10, -3 }, { 197, 10, -3 }, { -803, 10, -3 }, { 697, 10, -3 }, { 5018, 10, -4 }, { -803, 10, -3 }, { 697, 10, -3 }, { -303, 10, -3 }, { -1303, 10, -3 }, { 197, 10, -3 }, { 14523, 10, -4 }, { -303, 10, -3 }, { 16585, 10, -4 }, { 1047, 10, -3 }, { -6953, 10, -4 }, { -13856, 10, -4 }, { 1172, 10, -3 }, { 1172, 10, -3 }, { -17779, 10, -4 }, { -17779, 10, -4 }, { -13856, 10, -4 }, { -6953, 10, -4 }, { 1172, 10, -3 }, { 1172, 10, -3 }, { -1697, 10, -3 }, { -17779, 10, -4 }, { -17779, 10, -4 }, { 7796, 10, -4 }, { 894, 10, -4 }, { 20719, 10, -4 }, { 15396, 10, -4 }, { -923, 10, -3 }, { -303, 10, -3 }, { 317, 10, -3 }, { 10518, 10, -4 }, { 17864, 10, -4 }, { 22652, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 9, 9, 12 }, aid2 { 10, 15, 21, 10, 12, 15 } } } } } }, 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 { 354, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B30000000000000000000000000000001600000003C40 00000000000058018000001E00100000000D0CE19E06028093C99400A803847044008280202500 200099213844D80A207AC09491870188609000D8C9471C89C09E80000000000000001000040000 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 "3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroin dol-4-one" }, { 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 "3-ethyl-2-methyl-5-(4-morpholinylmethyl)-1,5,6,7-tetrahydr oindol-4-one" }, { 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 "3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahyd roindol-4-one" }, { 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 "3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahyd roindol-4-one" }, { 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 "3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahyd roindol-4-one" }, { 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 "3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroin dol-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13) 14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KLPWJLBORRMFGK-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 { 17, 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 "276.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "276.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C" }, { 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 { 453, 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 "276.183778013" } }, count { heavy-atom 20, 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 5 } } }