PC-Compounds ::= { { id { id cid 68885800 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 24, 33, 32, 34, 10, 16, 45, 11, 17, 46, 16, 18, 17, 21, 47, 16, 19, 18, 28, 29, 12, 13, 35, 14, 15, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 20, 20, 22, 23, 24, 25, 26, 48, 27, 49, 30, 31, 50, 27, 51, 52, 53, 54, 55, 56, 57, 58, 32, 59, 32, 60, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 107282, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 124603, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 119233, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 147292, 10, -4 }, { 133263, 10, -4 }, { 138823, 10, -4 }, { 147292, 10, -4 }, { 145023, 10, -4 }, { 156783, 10, -4 }, { 150583, 10, -4 }, { 144383, 10, -4 } }, y { { 75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 12847, 10, -4 }, { -7847, 10, -4 }, { -75, 10, -2 }, { 75, 10, -2 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { -225, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 44, 10, -2 }, { 6, 10, -2 }, { 1725, 10, -3 }, { 1725, 10, -3 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 187, 10, -2 }, { -137, 10, -2 }, { -137, 10, -2 }, { 19046, 10, -4 }, { -14046, 10, -4 }, { 106, 10, -2 }, { 10829, 10, -4 }, { -5829, 10, -4 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { -17131, 10, -4 }, { -256, 10, -2 }, { -27869, 10, -4 }, { -56, 10, -2 }, { 187, 10, -2 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { 225, 10, -2 }, { 287, 10, -2 }, { 225, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 30, 31 }, aid2 { 16, 18, 16, 19, 20, 20, 22, 23, 24, 25, 26, 27, 30, 31, 27, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 644, 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 "2021.05.07" }, value ival 7 }, { 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 3 }, { 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 7 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C2CC19E0633F6F7C81400A803266274008288292122 A00998A03F6C988E2FA2C4F9DB8534286DD61758E827B0E00C0E00400008000210000081001000 042000000000000000'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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin -2-yl]amino]cyclohexyl]urea" }, { 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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)-2-quinazo linyl]amino]cyclohexyl]urea" }, { 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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin -2-yl]amino]cyclohexyl]urea" }, { 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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin -2-yl]amino]cyclohexyl]urea" }, { 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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin -2-yl]amino]cyclohexyl]urea" }, { 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 "1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin -2-yl]amino]cyclohexyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H32N6O3/c1-31(2)23-19-7-5-6-8-20(19)28-24(30-2 3)26-16-9-11-17(12-10-16)27-25(32)29-21-14-13-18(33-3)15-22(21)34-4/h5-8,13-17 H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CYWOUCSTXNTTCD-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 { 43, 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 "464.25358890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=C(C=C(C=C4) OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=C(C=C(C=C4) 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 "2021.05.07" }, value fval { 101, 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 "464.25358890" } }, count { heavy-atom 34, 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 } } }