PC-Compounds ::= { { id { id cid 6604926 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 8, 17, 18, 9, 18, 28, 12, 18, 29, 10, 17, 15, 24, 16, 21, 10, 11, 11, 13, 14, 25, 15, 19, 14, 26, 27, 16, 20, 22, 21, 30, 23, 31, 32, 33, 34, 35, 24, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 34887, 10, -4 }, { 4564, 10, -3 }, { 543, 10, -2 }, { 6296, 10, -3 }, { 20949, 10, -4 }, { 8056, 10, -3 }, { 6296, 10, -3 }, { 36979, 10, -4 }, { 4564, 10, -3 }, { 28319, 10, -4 }, { 4564, 10, -3 }, { 6296, 10, -3 }, { 36979, 10, -4 }, { 28319, 10, -4 }, { 7162, 10, -3 }, { 7162, 10, -3 }, { 25, 10, -1 }, { 543, 10, -2 }, { 543, 10, -2 }, { 8056, 10, -3 }, { 543, 10, -2 }, { 2, 10, 0 }, { 8962, 10, -3 }, { 8962, 10, -3 }, { 51009, 10, -4 }, { 36979, 10, -4 }, { 2295, 10, -3 }, { 59669, 10, -4 }, { 68329, 10, -4 }, { 4893, 10, -3 }, { 80488, 10, -4 }, { 4893, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 94978, 10, -4 }, { 94978, 10, -4 } }, y { { -32687, 10, -4 }, { 12031, 10, -4 }, { -2969, 10, -4 }, { 12031, 10, -4 }, { -2464, 10, -3 }, { 21685, 10, -4 }, { 42031, 10, -4 }, { -22969, 10, -4 }, { -7969, 10, -4 }, { -17969, 10, -4 }, { -17969, 10, -4 }, { 22031, 10, -4 }, { -2969, 10, -4 }, { -7969, 10, -4 }, { 27031, 10, -4 }, { 37031, 10, -4 }, { -33718, 10, -4 }, { 7031, 10, -4 }, { 27031, 10, -4 }, { 42378, 10, -4 }, { 37031, 10, -4 }, { -42378, 10, -4 }, { 37239, 10, -4 }, { 26823, 10, -4 }, { -21069, 10, -4 }, { 3231, 10, -4 }, { -4869, 10, -4 }, { -6069, 10, -4 }, { 8931, 10, -4 }, { 23931, 10, -4 }, { 48577, 10, -4 }, { 40131, 10, -4 }, { -39278, 10, -4 }, { -47747, 10, -4 }, { -45478, 10, -4 }, { 4036, 10, -3 }, { 23702, 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 }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 15, 16, 19, 20, 23 }, aid2 { 8, 17, 10, 17, 15, 24, 16, 21, 10, 11, 11, 13, 14, 15, 19, 14, 16, 20, 21, 23, 24 } } } } } }, 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 { 462, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C07BB0000000000000000000000000000001600000003C58 80000000000058B1FE00001E0010000000080CC196043FC6B2C81440A801B57754048288243F72 2008D821BF7CD88E66FAC4F5FB9F3DA8EED41BD8E9E798D9831000008002000010000001000400 002000000000000000'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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { 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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { 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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { 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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { 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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { 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 "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl) urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17 (23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AKMNUCBQGHFICM-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.10692467" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4" }, { 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 { 929, 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 "319.10692467" } }, count { heavy-atom 24, 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 } } }