PC-Compounds ::= { { id { id cid 16682209 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 9, 7, 8, 10, 6, 11, 8, 12, 6, 7, 9, 23, 8, 24, 25, 26, 27, 28, 12, 13, 14, 29, 30, 15, 16, 31, 18, 19, 17, 32, 17, 33, 34, 20, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 8, below 24, 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 }, conformers { { x { { 74289, 10, -4 }, { 45104, 10, -4 }, { 71225, 10, -4 }, { 50098, 10, -4 }, { 58194, 10, -4 }, { 61284, 10, -4 }, { 48194, 10, -4 }, { 53194, 10, -4 }, { 66252, 10, -4 }, { 37077, 10, -4 }, { 77117, 10, -4 }, { 40157, 10, -4 }, { 26981, 10, -4 }, { 8706, 10, -3 }, { 33355, 10, -4 }, { 2, 10, 0 }, { 23208, 10, -4 }, { 92952, 10, -4 }, { 91112, 10, -4 }, { 102896, 10, -4 }, { 101055, 10, -4 }, { 106947, 10, -4 }, { 56286, 10, -4 }, { 63208, 10, -4 }, { 48842, 10, -4 }, { 4213, 10, -3 }, { 70407, 10, -4 }, { 62112, 10, -4 }, { 71549, 10, -4 }, { 78836, 10, -4 }, { 25128, 10, -4 }, { 35344, 10, -4 }, { 13939, 10, -4 }, { 19082, 10, -4 }, { 9044, 10, -3 }, { 87459, 10, -4 }, { 106549, 10, -4 }, { 103567, 10, -4 }, { 113112, 10, -4 } }, y { { 13378, 10, -4 }, { 3895, 10, -4 }, { 3921, 10, -4 }, { -11429, 10, -4 }, { 13405, 10, -4 }, { 3895, 10, -4 }, { 13405, 10, -4 }, { -1983, 10, -4 }, { 19228, 10, -4 }, { -1969, 10, -4 }, { -4159, 10, -4 }, { -11421, 10, -4 }, { 331, 10, -4 }, { -3097, 10, -4 }, { -19228, 10, -4 }, { -7317, 10, -4 }, { -17162, 10, -4 }, { -11177, 10, -4 }, { 6046, 10, -4 }, { -10114, 10, -4 }, { 7108, 10, -4 }, { -972, 10, -4 }, { 19304, 10, -4 }, { -1999, 10, -4 }, { 19571, 10, -4 }, { 14694, 10, -4 }, { 23829, 10, -4 }, { 23843, 10, -4 }, { -6887, 10, -4 }, { -10116, 10, -4 }, { 6248, 10, -4 }, { -251, 10, -2 }, { -6009, 10, -4 }, { -21789, 10, -4 }, { -16845, 10, -4 }, { 11055, 10, -4 }, { -15124, 10, -4 }, { 12776, 10, -4 }, { -313, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 6, 10, 10, 12, 13, 14, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 8, 10, 8, 12, 7, 3, 12, 13, 15, 16, 18, 19, 17, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 411, 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 2 }, { 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 '00000371E07B2000000000000000000000000000000162C580003060 00000000162C5801F400001E00040000000D28E19F0631D0B71C1000A0032662640082802D2112 A029D8203874988868A2C0D9919420086E8002C8C8273080000E00000000000000200000000000 000040000000000000'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 "11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14 ]pentadeca-2,4,6,8-tetraene" }, { 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 "11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02, 7.010,14]pentadeca-2,4,6,8-tetraene" }, { 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 "11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene" }, { 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 "11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14 ]pentadeca-2,4,6,8-tetraene" }, { 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 "11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02, 7.010,14]pentadeca-2,4,6,8-tetraene" }, { 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 "11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14 ]pentadeca-2,4,6,8-tetraene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17N3O/c1-2-6-13(7-3-1)10-21-17-14(12-22-21)11 -20-16-9-5-4-8-15(16)19-18(17)20/h1-9,14,17H,10-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MZFSLSJXCHIAFQ-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 { 26, 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 "291.137162174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 303, 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 "291.137162174" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }