PC-Compounds ::= { { id { id cid 69518888 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, o, n, n, n, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 37, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 19, 23, 36, 38, 33, 40, 39, 41, 12, 13, 16, 14, 15, 17, 25, 29, 58, 29, 37, 31, 37, 35, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 18, 50, 51, 19, 20, 21, 22, 24, 23, 52, 26, 53, 27, 54, 25, 25, 55, 28, 56, 28, 57, 35, 30, 31, 32, 34, 33, 59, 36, 36, 60, 61, 39, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 106764, 10, -4 }, { 71894, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 123736, 10, -4 }, { 106532, 10, -4 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 13176, 10, -3 }, { 123852, 10, -4 }, { 115019, 10, -4 }, { 11525, 10, -3 }, { 106417, 10, -4 }, { 132338, 10, -4 }, { 97931, 10, -4 }, { 132222, 10, -4 }, { 98046, 10, -4 }, { 89213, 10, -4 }, { 123505, 10, -4 }, { 140824, 10, -4 }, { 80611, 10, -4 }, { 89444, 10, -4 }, { 80727, 10, -4 }, { 123389, 10, -4 }, { 140709, 10, -4 }, { 131991, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 131876, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 129945, 10, -4 }, { 12604, 10, -3 }, { 110979, 10, -4 }, { 118949, 10, -4 }, { 11929, 10, -3 }, { 11132, 10, -3 }, { 100324, 10, -4 }, { 104229, 10, -4 }, { 138431, 10, -4 }, { 134526, 10, -4 }, { 89142, 10, -4 }, { 118172, 10, -4 }, { 146229, 10, -4 }, { 89516, 10, -4 }, { 117984, 10, -4 }, { 146042, 10, -4 }, { 6672, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 86659, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 12274, 10, -4 }, { -7324, 10, -4 }, { 43021, 10, -4 }, { 23021, 10, -4 }, { 68021, 10, -4 }, { -17924, 10, -4 }, { -7725, 10, -4 }, { 12675, 10, -4 }, { 27812, 10, -4 }, { 43367, 10, -4 }, { -73021, 10, -4 }, { -7925, 10, -4 }, { -22824, 10, -4 }, { -2825, 10, -4 }, { -17724, 10, -4 }, { -23024, 10, -4 }, { -2625, 10, -4 }, { -33023, 10, -4 }, { 7375, 10, -4 }, { -7524, 10, -4 }, { -37923, 10, -4 }, { -38123, 10, -4 }, { -2424, 10, -4 }, { 12474, 10, -4 }, { 7575, 10, -4 }, { -47922, 10, -4 }, { -48122, 10, -4 }, { -53022, 10, -4 }, { 22674, 10, -4 }, { 28021, 10, -4 }, { 38021, 10, -4 }, { 23021, 10, -4 }, { 28021, 10, -4 }, { 43021, 10, -4 }, { -63021, 10, -4 }, { 38021, 10, -4 }, { 38229, 10, -4 }, { 53021, 10, -4 }, { 58021, 10, -4 }, { 13021, 10, -4 }, { 73021, 10, -4 }, { -9072, 10, -4 }, { -2124, 10, -4 }, { -27527, 10, -4 }, { -27619, 10, -4 }, { 1878, 10, -4 }, { 197, 10, -3 }, { -16577, 10, -4 }, { -23525, 10, -4 }, { -24171, 10, -4 }, { -17223, 10, -4 }, { -13724, 10, -4 }, { -34761, 10, -4 }, { -35085, 10, -4 }, { 18674, 10, -4 }, { -5096, 10, -3 }, { -51284, 10, -4 }, { 9637, 10, -4 }, { 16821, 10, -4 }, { 49221, 10, -4 }, { 41349, 10, -4 }, { 51944, 10, -4 }, { 58847, 10, -4 }, { 59097, 10, -4 }, { 52194, 10, -4 }, { 13021, 10, -4 }, { 6821, 10, -4 }, { 13021, 10, -4 }, { 7839, 10, -3 }, { 76121, 10, -4 }, { 67651, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 18, 18, 21, 22, 26, 27, 29, 30, 30, 31, 32, 33, 34 }, aid2 { 29, 37, 31, 37, 21, 22, 26, 27, 28, 28, 30, 31, 32, 34, 33, 36, 36 } } } } } }, 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 { 104, 10, 1 } }, { 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 11 }, { 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 1 }, { 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 10 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C78 81020000000000B1F400001E00100000000C0CE19E0637F6F7C81400B807A6736400A288293122 A009D820BEECD88DEEA2C4F9FB963C2AEEC01BCAE9EFB0D0130E6040010200024000C080020400 048000000000000000'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 "4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]am ino]-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile" }, { 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 "4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)-4-quinazolinyl]am ino]-3,6-dioxo-1-cyclohexa-1,4-dienyl]-1-piperazinyl]methyl]benzonitrile" }, { 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 "4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]am ino]-3,6-dioxocyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile" }, { 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 "4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]am ino]-3,6-dioxocyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile" }, { 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 "4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]am ino]-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benze necarbonitrile" }, { 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 "4-[[4-[3,6-diketo-4-[[6-methoxy-7-(2-methoxyethoxy)quinazo lin-4-yl]amino]cyclohexa-1,4-dien-1-yl]piperazino]methyl]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H30N6O5/c1-39-11-12-41-29-15-23-22(13-28(29)40 -2)30(33-19-32-23)34-24-14-27(38)25(16-26(24)37)36-9-7-35(8-10-36)18-21-5-3-20 (17-31)4-6-21/h3-6,13-16,19H,7-12,18H2,1-2H3,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FVBAZENVXPWPKL-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 { 29, 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 "554.22776808" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H30N6O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC 5=CC=C(C=C5)C#N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC 5=CC=C(C=C5)C#N)OC" }, { 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 { 13, 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 "554.22776808" } }, count { heavy-atom 41, 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 } } }