PC-Compounds ::= { { id { id cid 70789497 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26 }, aid2 { 19, 24, 25, 6, 10, 19, 24, 41, 24, 26, 7, 11, 13, 15, 9, 10, 17, 11, 19, 18, 27, 13, 14, 20, 28, 16, 21, 16, 29, 30, 22, 31, 23, 32, 33, 34, 35, 36, 37, 38, 23, 39, 40, 26, 42, 43 }, order { double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 38, 10, -1 }, { 4723, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63411, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 50321, 10, -4 }, { 60321, 10, -4 }, { 6069, 10, -3 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 46676, 10, -4 }, { 63965, 10, -4 } }, y { { 17306, 10, -4 }, { 33184, 10, -4 }, { -17694, 10, -4 }, { 17306, 10, -4 }, { 33184, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { -2694, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { 2652, 10, -4 }, { -18041, 10, -4 }, { 12306, 10, -4 }, { -42694, 10, -4 }, { -32694, 10, -4 }, { -2486, 10, -4 }, { -12902, 10, -4 }, { 27306, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 406, 10, -4 }, { -30794, 10, -4 }, { -6494, 10, -4 }, { -14594, 10, -4 }, { 8852, 10, -4 }, { -2424, 10, -3 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { -38064, 10, -4 }, { -35794, 10, -4 }, { -27325, 10, -4 }, { 635, 10, -4 }, { -16023, 10, -4 }, { 14206, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 14, 15, 17, 18, 22, 25 }, aid2 { 24, 25, 6, 10, 24, 26, 11, 13, 15, 9, 10, 17, 11, 18, 13, 14, 16, 16, 22, 23, 23, 26 } } } } } }, 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 { 5, 10, 2 } }, { 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 4 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C60 80000000000000B1FC00001E00100000000C08E19E063FD4F2C81440A8033D77F4048288293F42 2009D821BB64D98E20F2C09DB18D2108688722D8C9A71C88C08EC0000200001200008000040000 240000000000000000'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-(3,4-dimethylphenyl)-N-oxazol-2-yl-quinoline-4-carboxami de" }, { 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-(3,4-dimethylphenyl)-N-(2-oxazolyl)-4-quinolinecarboxami de" }, { 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-(3,4-dimethylphenyl)-N-(1,3-oxazol-2-yl)quinoline -4-carboxamide" }, { 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-(3,4-dimethylphenyl)-N-(1,3-oxazol-2-yl)quinoline-4-carb oxamide" }, { 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-(3,4-dimethylphenyl)-N-(1,3-oxazol-2-yl)quinoline-4-carb oxamide" }, { 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-(3,4-dimethylphenyl)-N-oxazol-2-yl-cinchoninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17N3O2/c1-13-7-8-15(11-14(13)2)19-12-17(16-5- 3-4-6-18(16)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DSDYXIKXXPBHHD-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 { 42, 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 "343.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NC=CO4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NC=CO4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.132076794" } }, count { heavy-atom 26, 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 } } }