PC-Compounds ::= { { id { id cid 68196536 }, 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 }, element { 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 9, 5, 6, 7, 7, 11, 7, 12, 8, 13, 9, 14, 15, 16, 11, 12, 18, 17, 21, 19, 31, 20, 32, 22, 33, 23, 34, 26, 27, 24, 35, 22, 36, 23, 37, 25, 38, 39, 40, 25, 41, 42, 28, 43, 29, 44, 30, 45, 30, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 37041, 10, -4 }, { 72241, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 5448, 10, -3 }, { 81301, 10, -4 }, { 27981, 10, -4 }, { 72401, 10, -4 }, { 81301, 10, -4 }, { 27981, 10, -4 }, { 63461, 10, -4 }, { 72482, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72169, 10, -4 }, { 37113, 10, -4 }, { 72169, 10, -4 }, { 37113, 10, -4 }, { 49076, 10, -4 }, { 86659, 10, -4 }, { 22623, 10, -4 }, { 77734, 10, -4 }, { 86659, 10, -4 }, { 22623, 10, -4 }, { 63437, 10, -4 }, { 77863, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -32673, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 12327, 10, -4 }, { -12326, 10, -4 }, { -12326, 10, -4 }, { -3302, 10, -3 }, { -3302, 10, -3 }, { 17327, 10, -4 }, { 27742, 10, -4 }, { -17465, 10, -4 }, { -17465, 10, -4 }, { 17396, 10, -4 }, { -27881, 10, -4 }, { -27881, 10, -4 }, { 3302, 10, -3 }, { 27811, 10, -4 }, { 27327, 10, -4 }, { 12327, 10, -4 }, { 32327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { -6127, 10, -4 }, { -6127, 10, -4 }, { -39219, 10, -4 }, { -39219, 10, -4 }, { 3078, 10, -3 }, { -14344, 10, -4 }, { -14344, 10, -4 }, { 14234, 10, -4 }, { -31002, 10, -4 }, { -31002, 10, -4 }, { 3922, 10, -3 }, { 30891, 10, -4 }, { 30427, 10, -4 }, { 6127, 10, -4 }, { 38527, 10, -4 }, { 14227, 10, -4 }, { 30427, 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 { 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 10, 10, 10, 12, 13, 14, 15, 16, 17, 17, 18, 19, 20, 21, 24, 26, 27, 28, 29 }, aid2 { 7, 11, 7, 12, 8, 13, 9, 14, 15, 16, 11, 12, 18, 21, 19, 20, 22, 23, 26, 27, 24, 22, 23, 25, 25, 28, 29, 30, 30 } } } } } }, 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 { 557, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07B20000000000000000000000000000000000000003C78 C1820000000000B1F400001E00000000000C0C819E0031D6F7081400A003246264008288292122 A0099820376C988E2EE2C4F9DB873C28ECC013D8E82790C0C00E00000000000210000000000000 042000000000000000'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 "10-(4-phenylquinazolin-2-yl)phenoxazine" }, { 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 "10-(4-phenyl-2-quinazolinyl)phenoxazine" }, { 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 "10-(4-phenylquinazolin-2-yl)phenoxazine" }, { 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 "10-(4-phenylquinazolin-2-yl)phenoxazine" }, { 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 "10-(4-phenylquinazolin-2-yl)phenoxazine" }, { 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 "10-(4-phenylquinazolin-2-yl)phenoxazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H17N3O/c1-2-10-18(11-3-1)25-19-12-4-5-13-20(19 )27-26(28-25)29-21-14-6-8-16-23(21)30-24-17-9-7-15-22(24)29/h1-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WEWMTLVNKCXNQU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 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 "387.137162174" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H17N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.4" }, { 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=NC(=NC3=CC=CC=C32)N4C5=CC=CC=C5OC6=CC=CC=C 64" }, { 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=NC(=NC3=CC=CC=C32)N4C5=CC=CC=C5OC6=CC=CC=C 64" }, { 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 { 382, 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 "387.137162174" } }, count { heavy-atom 30, 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 } } }