PC-Compounds ::= { { id { id cid 69872368 }, 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, 72, 73, 74, 75 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 27, 28, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 17, 24, 27, 32, 25, 35, 39, 12, 15, 48, 18, 19, 22, 20, 21, 25, 22, 30, 25, 31, 63, 26, 30, 40, 13, 16, 41, 14, 42, 43, 15, 44, 45, 46, 47, 17, 49, 50, 51, 52, 20, 53, 54, 21, 55, 56, 57, 58, 59, 60, 23, 26, 28, 27, 29, 29, 28, 61, 62, 64, 33, 34, 35, 65, 66, 36, 67, 37, 68, 69, 70, 38, 71, 38, 72, 40, 73, 74, 75 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 16, below 41, 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, 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, 72, 73, 74, 75 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 80381, 10, -4 }, { 2866, 10, -3 }, { 37891, 10, -4 }, { 89446, 10, -4 }, { 89214, 10, -4 }, { 98622, 10, -4 }, { 977, 10, -2 }, { 89561, 10, -4 }, { 97122, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 98047, 10, -4 }, { 80728, 10, -4 }, { 97932, 10, -4 }, { 80612, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89099, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 98622, 10, -4 }, { 97585, 10, -4 }, { 45981, 10, -4 }, { 88867, 10, -4 }, { 106187, 10, -4 }, { 3732, 10, -3 }, { 88752, 10, -4 }, { 106071, 10, -4 }, { 97354, 10, -4 }, { 2, 10, 0 }, { 97238, 10, -4 }, { 40456, 10, -4 }, { 57171, 10, -4 }, { 59735, 10, -4 }, { 57045, 10, -4 }, { 50333, 10, -4 }, { 41629, 10, -4 }, { 34916, 10, -4 }, { 31994, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 10414, 10, -3 }, { 100235, 10, -4 }, { 78675, 10, -4 }, { 7461, 10, -3 }, { 99985, 10, -4 }, { 10405, 10, -3 }, { 7452, 10, -3 }, { 78425, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 103105, 10, -4 }, { 103979, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 83534, 10, -4 }, { 111592, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 83347, 10, -4 }, { 111404, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 37526, 10, -4 }, { 17526, 10, -4 }, { -27718, 10, -4 }, { 22526, 10, -4 }, { 68404, 10, -4 }, { 718, 10, -3 }, { -12819, 10, -4 }, { 22318, 10, -4 }, { -27918, 10, -4 }, { 37873, 10, -4 }, { -77914, 10, -4 }, { 62526, 10, -4 }, { 68404, 10, -4 }, { 77914, 10, -4 }, { 77914, 10, -4 }, { 52526, 10, -4 }, { 47526, 10, -4 }, { 208, 10, -3 }, { 2281, 10, -4 }, { -7919, 10, -4 }, { -7719, 10, -4 }, { 17179, 10, -4 }, { 22526, 10, -4 }, { 32526, 10, -4 }, { -22818, 10, -4 }, { 32526, 10, -4 }, { 22526, 10, -4 }, { 17526, 10, -4 }, { 37526, 10, -4 }, { 32734, 10, -4 }, { -37917, 10, -4 }, { 22526, 10, -4 }, { -42817, 10, -4 }, { -43017, 10, -4 }, { 17526, 10, -4 }, { -52816, 10, -4 }, { -53016, 10, -4 }, { -57916, 10, -4 }, { 17526, 10, -4 }, { -67915, 10, -4 }, { 59711, 10, -4 }, { 63034, 10, -4 }, { 70926, 10, -4 }, { 79204, 10, -4 }, { 8408, 10, -3 }, { 8408, 10, -3 }, { 79204, 10, -4 }, { 66488, 10, -4 }, { 53603, 10, -4 }, { 467, 10, -2 }, { 46449, 10, -4 }, { 53352, 10, -4 }, { 933, 10, -4 }, { 7881, 10, -4 }, { 8131, 10, -4 }, { 1275, 10, -4 }, { -13769, 10, -4 }, { -6913, 10, -4 }, { -6572, 10, -4 }, { -1352, 10, -3 }, { 11326, 10, -4 }, { 43726, 10, -4 }, { -2488, 10, -3 }, { 35855, 10, -4 }, { 27276, 10, -4 }, { 27276, 10, -4 }, { -39655, 10, -4 }, { -39979, 10, -4 }, { 12776, 10, -4 }, { 12776, 10, -4 }, { -55854, 10, -4 }, { -56178, 10, -4 }, { 22895, 10, -4 }, { 14426, 10, -4 }, { 12157, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 12, 22, 23, 23, 24, 24, 26, 27, 31, 31, 33, 34, 36, 37 }, aid2 { 22, 30, 26, 30, 16, 23, 26, 28, 27, 29, 29, 28, 33, 34, 36, 37, 38, 38 } } } } } }, 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 { 84, 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 "2021.05.07" }, value ival 9 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000001600000003C78 81000000000000B1F400001E00100000000C2CE19E0637F6F7C81400B80726637400A288293122 A009D8A03EEC988DEEA2C4F9DB963C2AEED61BCAE82FB0D0130E28400102000240005080020400 048000000000000000'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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2 -ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { 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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-[2-(2-pyrrolidi nyl)ethoxy]-4-quinazolinyl]-1-piperazinecarboxamide" }, { 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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrro lidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { 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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2 -ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { 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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2 -ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { 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 "N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2 -ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H35N7O4/c1-38-15-16-40-26-17-24-25(18-27(26)39 -14-8-22-3-2-9-31-22)32-20-33-28(24)35-10-12-36(13-11-35)29(37)34-23-6-4-21(19 -30)5-7-23/h4-7,17-18,20,22,31H,2-3,8-16H2,1H3,(H,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KLUVRCWMDWBESR-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 { 26, 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 "545.27505262" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H35N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "545.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4) C#N)OCCC5CCCN5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4) C#N)OCCC5CCCN5" }, { 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 { 125, 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 "545.27505262" } }, count { heavy-atom 40, 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 } } }