PC-Compounds ::= { { id { id cid 68923447 }, 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 }, 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, 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, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 28, 29, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 15, 16, 20, 21, 17, 24, 28, 32, 12, 13, 14, 18, 19, 22, 22, 25, 22, 27, 27, 30, 30, 31, 33, 30, 70, 71, 15, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 50, 51, 20, 52, 53, 21, 54, 55, 56, 57, 58, 59, 25, 26, 27, 26, 28, 29, 60, 29, 61, 34, 35, 62, 63, 64, 65, 66, 67, 36, 68, 37, 69, 38, 39, 38, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 28718, 10, -4 }, { 107147, 10, -4 }, { 37205, 10, -4 }, { 37205, 10, -4 }, { 28641, 10, -4 }, { 89826, 10, -4 }, { 72506, 10, -4 }, { 81166, 10, -4 }, { 72506, 10, -4 }, { 81166, 10, -4 }, { 89826, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 28602, 10, -4 }, { 37359, 10, -4 }, { 20038, 10, -4 }, { 37243, 10, -4 }, { 89826, 10, -4 }, { 98487, 10, -4 }, { 98487, 10, -4 }, { 107147, 10, -4 }, { 81166, 10, -4 }, { 63846, 10, -4 }, { 45846, 10, -4 }, { 63846, 10, -4 }, { 54906, 10, -4 }, { 72506, 10, -4 }, { 45846, 10, -4 }, { 54906, 10, -4 }, { 81166, 10, -4 }, { 89826, 10, -4 }, { 37243, 10, -4 }, { 72506, 10, -4 }, { 89826, 10, -4 }, { 98487, 10, -4 }, { 98487, 10, -4 }, { 107147, 10, -4 }, { 107147, 10, -4 }, { 98487, 10, -4 }, { 4343, 10, -3 }, { 39418, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 39502, 10, -4 }, { 4346, 10, -3 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 39386, 10, -4 }, { 43345, 10, -4 }, { 87706, 10, -4 }, { 83721, 10, -4 }, { 94502, 10, -4 }, { 102472, 10, -4 }, { 102472, 10, -4 }, { 94502, 10, -4 }, { 109268, 10, -4 }, { 113253, 10, -4 }, { 54978, 10, -4 }, { 54978, 10, -4 }, { 43443, 10, -4 }, { 37267, 10, -4 }, { 31043, 10, -4 }, { 69406, 10, -4 }, { 67137, 10, -4 }, { 75606, 10, -4 }, { 84457, 10, -4 }, { 98487, 10, -4 }, { 95196, 10, -4 }, { 89826, 10, -4 }, { 112516, 10, -4 }, { 112516, 10, -4 }, { 92287, 10, -4 }, { 98487, 10, -4 }, { 104687, 10, -4 } }, y { { -35274, 10, -4 }, { 4, 10, 0 }, { 9758, 10, -4 }, { 30242, 10, -4 }, { -15275, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { -20241, 10, -4 }, { -20308, 10, -4 }, { -5275, 10, -4 }, { -30241, 10, -4 }, { -30308, 10, -4 }, { -241, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 14792, 10, -4 }, { 25, 10, -1 }, { 9653, 10, -4 }, { 1, 10, 0 }, { 25208, 10, -4 }, { 30347, 10, -4 }, { -5, 10, -1 }, { -2, 10, 0 }, { 40241, 10, -4 }, { -2, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -21294, 10, -4 }, { -14407, 10, -4 }, { -1449, 10, -3 }, { -21408, 10, -4 }, { 543, 10, -4 }, { -6375, 10, -4 }, { -36059, 10, -4 }, { -29141, 10, -4 }, { -29255, 10, -4 }, { -36142, 10, -4 }, { -6059, 10, -4 }, { 859, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 2025, 10, -3 }, { 2025, 10, -3 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 3454, 10, -4 }, { 36546, 10, -4 }, { 40218, 10, -4 }, { 46441, 10, -4 }, { 40265, 10, -4 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { -331, 10, -2 }, { -88, 10, -2 }, { -31, 10, -2 }, { 62, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 23, 23, 23, 24, 24, 25, 28, 31, 31, 34, 35, 36, 37 }, aid2 { 22, 25, 22, 27, 25, 26, 27, 26, 28, 29, 29, 34, 35, 36, 37, 38, 38 } } } } } }, 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 { 779, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 9 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000C0CE19E0633F6F7481400A003266264008288292122 A00998203EEC988F2EA2C4F9DB873C2AEEC01BDAE827B0D0130E20400142000240004080028400 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 "2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin -4-yl]-1-methyl-1-(m-tolyl)guanidine" }, { 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 "2-[7-methoxy-2-(4-morpholinyl)-6-[2-(4-morpholinyl)ethoxy] -4-quinazolinyl]-1-methyl-1-(3-methylphenyl)guanidine" }, { 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 "2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)qu inazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine" }, { 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 "2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)qu inazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine" }, { 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 "2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)qu inazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine" }, { 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 "2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin -4-yl]-1-methyl-1-(m-tolyl)guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H37N7O4/c1-20-5-4-6-21(17-20)33(2)27(29)31-26- 22-18-25(39-16-9-34-7-12-37-13-8-34)24(36-3)19-23(22)30-28(32-26)35-10-14-38-1 5-11-35/h4-6,17-19H,7-16H2,1-3H3,(H2,29,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RCYMBLYQSVLTLD-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 { 26, 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 "535.29070269" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H37N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "535.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)O C)N5CCOCC5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)O C)N5CCOCC5)N" }, { 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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "535.29070269" } }, count { heavy-atom 39, 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 } } }