PC-Compounds ::= { { id { id cid 56593281 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 27, 41, 30, 42, 33, 43, 35, 44, 11, 12, 15, 13, 14, 22, 16, 17, 21, 18, 19, 25, 21, 23, 23, 26, 13, 45, 46, 14, 47, 48, 49, 50, 51, 52, 20, 53, 54, 18, 55, 56, 19, 57, 58, 59, 60, 61, 62, 23, 63, 64, 24, 27, 28, 26, 29, 30, 31, 32, 34, 36, 65, 33, 66, 37, 38, 67, 35, 68, 35, 39, 69, 39, 70, 40, 71, 40, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, single, double, single, double, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 124602, 10, -4 }, { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 133263, 10, -4 }, { 3732, 10, -3 }, { 124602, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 133263, 10, -4 }, { 63981, 10, -4 }, { 133263, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 87841, 10, -4 }, { 83856, 10, -4 }, { 94636, 10, -4 }, { 102607, 10, -4 }, { 102607, 10, -4 }, { 94636, 10, -4 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 110573, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 138632, 10, -4 }, { 124602, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 138632, 10, -4 }, { 63981, 10, -4 }, { 130163, 10, -4 }, { 138632, 10, -4 }, { 136363, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 325, 10, -2 }, { -425, 10, -2 }, { -2742, 10, -4 }, { 17742, 10, -4 }, { 325, 10, -2 }, { 425, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { -2847, 10, -4 }, { -475, 10, -2 }, { -475, 10, -2 }, { 17847, 10, -4 }, { 2292, 10, -4 }, { 475, 10, -2 }, { 12708, 10, -4 }, { 625, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { -625, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 2225, 10, -4 }, { 27741, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 5225, 10, -3 }, { 5225, 10, -3 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 606, 10, -2 }, { -9046, 10, -4 }, { -444, 10, -2 }, { 24046, 10, -4 }, { 444, 10, -2 }, { 687, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { 606, 10, -2 }, { -687, 10, -2 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { 7606, 10, -4 }, { 5304, 10, -4 }, { -3156, 10, -4 }, { 27718, 10, -4 }, { 33941, 10, -4 }, { 27765, 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 }, aid1 { 9, 9, 10, 10, 21, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37, 38 }, aid2 { 21, 23, 23, 26, 24, 27, 28, 26, 29, 30, 31, 32, 34, 36, 33, 37, 38, 35, 35, 39, 39, 40, 40 } } } } } }, 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 { 856, 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 10 }, { 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 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 '00000371F07FB8000000000000000000000000000000000000003C78 F1020000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122 A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E20400102000250004080020400 04A000000000000000'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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[ 4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline" }, { 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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-[2-[ 4-(2-methoxyphenyl)-1-piperazinyl]ethyl]quinazoline" }, { 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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[ 4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline" }, { 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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[ 4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline" }, { 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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[ 4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline" }, { 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 "6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-[2-[4-(2 -methoxyphenyl)piperazino]ethyl]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H42N6O4/c1-41-29-11-7-5-9-27(29)38-17-15-37(16 -18-38)14-13-33-35-26-24-32(44-4)31(43-3)23-25(26)34(36-33)40-21-19-39(20-22-4 0)28-10-6-8-12-30(28)42-2/h5-12,23-24H,13-22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YVDRBUFQCDWPFH-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 { 54, 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 "598.32675384" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H42N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "598.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=N3)N5CCN(CC5) C6=CC=CC=C6OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=N3)N5CCN(CC5) C6=CC=CC=C6OC)OC)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 { 757, 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 "598.32675384" } }, count { heavy-atom 44, 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 } } }