PC-Compounds ::= { { id { id cid 13222208 }, 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, 47, 48, 49, 50, 51 }, 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, c, c, c, c, c, c, h, h, h, h, 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, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 4, 5, 8, 25, 26, 6, 11, 7, 9, 7, 10, 32, 17, 18, 13, 14, 15, 16, 12, 23, 24, 19, 33, 20, 34, 21, 35, 22, 36, 25, 37, 26, 38, 27, 39, 27, 40, 28, 41, 28, 42, 29, 43, 30, 44, 45, 46, 47, 48, 31, 49, 31, 50, 51 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 76302, 10, -4 }, { 56622, 10, -4 }, { 56622, 10, -4 }, { 64712, 10, -4 }, { 48532, 10, -4 }, { 61622, 10, -4 }, { 51622, 10, -4 }, { 56622, 10, -4 }, { 39021, 10, -4 }, { 62667, 10, -4 }, { 74223, 10, -4 }, { 84004, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 71803, 10, -4 }, { 54577, 10, -4 }, { 47962, 10, -4 }, { 65282, 10, -4 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 72848, 10, -4 }, { 55622, 10, -4 }, { 90695, 10, -4 }, { 87094, 10, -4 }, { 47962, 10, -4 }, { 65282, 10, -4 }, { 2, 10, 0 }, { 64758, 10, -4 }, { 100477, 10, -4 }, { 96876, 10, -4 }, { 103567, 10, -4 }, { 47978, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 76818, 10, -4 }, { 48913, 10, -4 }, { 42592, 10, -4 }, { 70652, 10, -4 }, { 26142, 10, -4 }, { 17472, 10, -4 }, { 78512, 10, -4 }, { 50606, 10, -4 }, { 8878, 10, -3 }, { 82946, 10, -4 }, { 42592, 10, -4 }, { 70652, 10, -4 }, { 14103, 10, -4 }, { 65406, 10, -4 }, { 104625, 10, -4 }, { 98792, 10, -4 }, { 109632, 10, -4 } }, y { { -14606, 10, -4 }, { -7612, 10, -4 }, { -37612, 10, -4 }, { -1734, 10, -4 }, { -1734, 10, -4 }, { 7776, 10, -4 }, { 7776, 10, -4 }, { -17612, 10, -4 }, { -4824, 10, -4 }, { 17722, 10, -4 }, { -4824, 10, -4 }, { -2745, 10, -4 }, { -14606, 10, -4 }, { 1867, 10, -4 }, { 21789, 10, -4 }, { 236, 10, -2 }, { -22612, 10, -4 }, { -22612, 10, -4 }, { -17696, 10, -4 }, { -1223, 10, -4 }, { 31734, 10, -4 }, { 33545, 10, -4 }, { -10177, 10, -4 }, { 6765, 10, -4 }, { -32612, 10, -4 }, { -32612, 10, -4 }, { -11005, 10, -4 }, { 37612, 10, -4 }, { -8098, 10, -4 }, { 8844, 10, -4 }, { 1413, 10, -4 }, { 12792, 10, -4 }, { -18754, 10, -4 }, { 7931, 10, -4 }, { 18145, 10, -4 }, { 21078, 10, -4 }, { -19512, 10, -4 }, { -19512, 10, -4 }, { -23761, 10, -4 }, { 2925, 10, -4 }, { 34256, 10, -4 }, { 37189, 10, -4 }, { -16073, 10, -4 }, { 11373, 10, -4 }, { -35712, 10, -4 }, { -35712, 10, -4 }, { -12921, 10, -4 }, { 43778, 10, -4 }, { -12705, 10, -4 }, { 14741, 10, -4 }, { 2702, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 6, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 29, 30 }, aid2 { 4, 5, 25, 26, 6, 7, 7, 17, 18, 13, 14, 15, 16, 23, 24, 19, 20, 21, 22, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31 } } } } } }, 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 { 568, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 5 }, { 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 '00000371E07B20000000000000000000000000000001600000003C60 C100000000000001F400001E00000000000C0CC19E043CC0930C1000A803B47744008280203702 2008D821B864D80820F2C0D5F1842508608000C8C9871889C09E80000000000000000000000000 000000000000000000'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 "[3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone" }, { 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 "(3,5-diphenyl-1-pyridin-4-yl-2-pyrrolyl)-phenylmethanone" }, { 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 "(3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone" }, { 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 "(3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone" }, { 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 "(3,5-diphenyl-1-pyridin-4-yl-pyrrol-2-yl)-phenyl-methanone" }, { 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 "[3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H20N2O/c31-28(23-14-8-3-9-15-23)27-25(21-10-4- 1-5-11-21)20-26(22-12-6-2-7-13-22)30(27)24-16-18-29-19-17-24/h1-20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OLOKDNHFEFMPSU-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 { 62, 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 "400.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "400.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC =CC=C5" }, { 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 { 349, 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 "400.157563266" } }, count { heavy-atom 31, 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 } } }