PC-Compounds ::= { { id { id cid 647027 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 18, 4, 6, 20, 4, 7, 21, 9, 19, 6, 7, 8, 10, 11, 12, 13, 16, 14, 22, 15, 23, 14, 24, 15, 25, 26, 27, 17, 28, 18, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2975, 10, -3 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 3768, 10, -3 }, { 37841, 10, -4 }, { 2008, 10, -3 }, { 55601, 10, -4 }, { 29021, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 55681, 10, -4 }, { 45931, 10, -4 }, { 42841, 10, -4 }, { 32841, 10, -4 }, { 32471, 10, -4 }, { 23811, 10, -4 }, { 5187, 10, -3 }, { 14747, 10, -4 }, { 60934, 10, -4 }, { 29094, 10, -4 }, { 46636, 10, -4 }, { 14619, 10, -4 }, { 61062, 10, -4 }, { 51827, 10, -4 }, { 46485, 10, -4 }, { 29196, 10, -4 } }, y { { 2103, 10, -3 }, { 152, 10, -4 }, { 152, 10, -4 }, { 5152, 10, -4 }, { -14848, 10, -4 }, { -9848, 10, -4 }, { -9848, 10, -4 }, { -25263, 10, -4 }, { 15152, 10, -4 }, { -14916, 10, -4 }, { -14916, 10, -4 }, { -3054, 10, -3 }, { -3054, 10, -3 }, { -25332, 10, -4 }, { -25332, 10, -4 }, { 2103, 10, -3 }, { 3054, 10, -3 }, { 3054, 10, -3 }, { 8252, 10, -4 }, { 3252, 10, -4 }, { 3252, 10, -4 }, { -11755, 10, -4 }, { -11755, 10, -4 }, { -3674, 10, -3 }, { -3674, 10, -3 }, { -28412, 10, -4 }, { -28412, 10, -4 }, { 19114, 10, -4 }, { 35556, 10, -4 }, { 35556, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 13, 16, 17 }, aid2 { 9, 18, 6, 7, 8, 10, 11, 12, 13, 16, 14, 15, 14, 15, 17, 18 } } } } } }, 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 { 289, 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 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 1 }, { 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 '00000371C07320000000000000000000000000000001200000003C60 80000000000000F1D400001E00100000000C0CE1980631C4C2C004408802AC52C0008208002522 000888818E6CC88E2632C4F5FB873928ECD013D8E9A79891820E80000040001200000000008000 240000000000000000'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-(2-furyl)-2,3-dihydro-1H-perimidine" }, { 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-(2-furanyl)-2,3-dihydro-1H-perimidine" }, { 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-(furan-2-yl)-2,3-dihydro-1H-perimidine" }, { 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-(furan-2-yl)-2,3-dihydro-1H-perimidine" }, { 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-(furan-2-yl)-2,3-dihydro-1H-perimidine" }, { 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-(2-furyl)-2,3-dihydro-1H-perimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H12N2O/c1-4-10-5-2-7-12-14(10)11(6-1)16-15(17- 12)13-8-3-9-18-13/h1-9,15-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ULYJQHBTOHTGKS-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 { 36, 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 "236.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "236.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC=CO4" }, { 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 { 372, 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 "236.094963011" } }, count { heavy-atom 18, 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 } } }