PC-Compounds ::= { { id { id cid 66848863 }, 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 }, element { o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 7, 8, 26, 21, 24, 5, 6, 11, 7, 10, 8, 9, 12, 15, 16, 13, 27, 17, 28, 14, 29, 14, 30, 31, 18, 32, 19, 33, 21, 34, 20, 35, 20, 36, 37, 22, 23, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 4, lbottom 28, right 17, rtop 21, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 5203, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 32631, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 5203, 10, -3 }, { 5203, 10, -3 }, { 2397, 10, -3 }, { 38, 10, -1 } }, y { { -294, 10, -2 }, { -294, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -94, 10, -2 }, { -9053, 10, -4 }, { 6, 10, -2 }, { -29747, 10, -4 }, { -14192, 10, -4 }, { -24608, 10, -4 }, { -144, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { -356, 10, -2 }, { -2854, 10, -4 }, { 37, 10, -2 }, { -35946, 10, -4 }, { -11071, 10, -4 }, { -27729, 10, -4 }, { -206, 10, -2 }, { 37, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 118, 10, -2 }, { 37, 10, -2 }, { 175, 10, -2 }, { 337, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 9, 10, 11, 12, 13, 15, 16, 18, 19, 21, 22, 23, 24 }, aid2 { 7, 8, 21, 24, 5, 6, 7, 10, 8, 12, 15, 16, 13, 17, 14, 14, 18, 19, 20, 20, 22, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 544, 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C08C19E043CC092C81000A803357754008280203102 2008D8213864D80820F2C09591842008609400C8C9071888808E00000000000200000000000000 040000000000000000'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 "3-phenyl-4-[2-(2-pyridyl)vinyl]-1H-quinolin-2-one" }, { 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 "3-phenyl-4-[2-(2-pyridinyl)ethenyl]-1H-quinolin-2-one" }, { 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 "3-phenyl-4-(2-pyridin-2-ylethenyl)-1H-quinolin-2-one" }, { 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 "3-phenyl-4-(2-pyridin-2-ylethenyl)-1H-quinolin-2-one" }, { 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 "3-phenyl-4-(2-pyridin-2-ylethenyl)-1H-quinolin-2-one" }, { 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 "3-phenyl-4-[2-(2-pyridyl)vinyl]carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16N2O/c25-22-21(16-8-2-1-3-9-16)19(14-13-17-1 0-6-7-15-23-17)18-11-4-5-12-20(18)24-22/h1-15H,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GYXXQNVMYFUTBE-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 { 38, 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 "324.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3NC2=O)C=CC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3NC2=O)C=CC4=CC=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 "2021.05.07" }, value fval { 42, 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 "324.126263138" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }