PC-Compounds ::= { { id { id cid 69927418 }, 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, 44, 45, 46 }, element { s, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 15, 12, 11, 12, 32, 24, 27, 6, 8, 29, 7, 12, 9, 10, 13, 30, 31, 11, 14, 16, 18, 17, 15, 33, 20, 34, 35, 19, 36, 21, 37, 22, 38, 23, 24, 21, 39, 40, 23, 41, 42, 25, 26, 43, 28, 44, 28, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 29, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 65026, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 73116, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 79808, 10, -4 }, { 29061, 10, -4 }, { 74808, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 58781, 10, -4 }, { 70016, 10, -4 }, { 78132, 10, -4 }, { 4666, 10, -3 }, { 85974, 10, -4 }, { 29132, 10, -4 }, { 77329, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 32631, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 32631, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 545, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -13467, 10, -4 }, { -144, 10, -2 }, { 6, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -6036, 10, -4 }, { -9053, 10, -4 }, { 2624, 10, -4 }, { 56, 10, -2 }, { -29747, 10, -4 }, { 56, 10, -2 }, { 156, 10, -2 }, { -14192, 10, -4 }, { -24608, 10, -4 }, { 156, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { -6023, 10, -4 }, { -18837, 10, -4 }, { -17112, 10, -4 }, { -356, 10, -2 }, { -6684, 10, -4 }, { -2854, 10, -4 }, { 8288, 10, -4 }, { 25, 10, -2 }, { -35946, 10, -4 }, { 25, 10, -2 }, { -11071, 10, -4 }, { -27729, 10, -4 }, { 187, 10, -2 }, { 268, 10, -2 }, { 94, 10, -2 }, { 175, 10, -2 }, { 418, 10, -2 }, { 337, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 6, 7, 9, 9, 10, 10, 11, 14, 16, 17, 18, 19, 20, 22, 24, 25, 26, 27 }, aid2 { 11, 12, 24, 27, 6, 7, 12, 9, 11, 14, 16, 18, 17, 20, 19, 21, 22, 23, 21, 23, 25, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 657, 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 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 '00000371E07B20004000000000000000000000000001000000003C60 8100000000000081D000001E04100000000C08C5DE04BCC092C81008A803357754008280203102 3008D8213864D80820F2E09191842008609400C8C9071880C00E00000200000200000000040000 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-(2,3-dihydrothiophen-2-yl)-4-[3-(2-pyridyl)phenyl]-1H-qu inolin-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-(2,3-dihydrothiophen-2-yl)-4-[3-(2-pyridinyl)phenyl]-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-(2,3-dihydrothiophen-2-yl)-4-(3-pyridin-2-ylphenyl)-1 H-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-(2,3-dihydrothiophen-2-yl)-4-(3-pyridin-2-ylphenyl)-1H-q uinolin-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-(2,3-dihydrothiophen-2-yl)-4-(3-pyridin-2-ylphenyl)-1H-q uinolin-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-(2,3-dihydrothiophen-2-yl)-4-[3-(2-pyridyl)phenyl]carbos tyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H18N2OS/c27-24-23(21-12-6-14-28-21)22(18-9-1-2 -11-20(18)26-24)17-8-5-7-16(15-17)19-10-3-4-13-25-19/h1-11,13-15,21H,12H2,(H,2 6,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CYXXTPURLDSQIM-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 { 41, 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 "382.11398438" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H18N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CSC1C2=C(C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C5=CC=CC=N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CSC1C2=C(C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C5=CC=CC=N5" }, { 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 { 673, 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 "382.11398438" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }