PC-Compounds ::= { { id { id cid 70024944 }, 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, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 28, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 32, 24, 33, 14, 15, 46, 23, 31, 27, 31, 27, 60, 61, 31, 34, 68, 9, 10, 11, 13, 12, 16, 35, 14, 36, 37, 15, 38, 39, 17, 40, 41, 19, 20, 42, 43, 44, 45, 18, 21, 22, 47, 48, 23, 27, 25, 49, 26, 50, 24, 30, 51, 52, 28, 28, 29, 53, 29, 54, 55, 56, 57, 58, 59, 62, 63, 64, 65, 66, 67, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, double, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 16, below 35, 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 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 76962, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 80843, 10, -4 }, { 89942, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 5198, 10, -3 }, { 76962, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 42584, 10, -4 }, { 53717, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 34923, 10, -4 }, { 46057, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 3666, 10, -3 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89904, 10, -4 }, { 49272, 10, -4 }, { 72287, 10, -4 }, { 64316, 10, -4 }, { 53535, 10, -4 }, { 5752, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 83067, 10, -4 }, { 79082, 10, -4 }, { 64316, 10, -4 }, { 72287, 10, -4 }, { 82331, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 41507, 10, -4 }, { 59544, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 29097, 10, -4 }, { 47133, 10, -4 }, { 54641, 10, -4 }, { 31911, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 80773, 10, -4 }, { 86248, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 95323, 10, -4 }, { 96104, 10, -4 }, { 8988, 10, -3 }, { 83704, 10, -4 } }, y { { 5561, 10, -4 }, { 25561, 10, -4 }, { -23099, 10, -4 }, { 25908, 10, -4 }, { 10353, 10, -4 }, { 116, 10, -4 }, { 25803, 10, -4 }, { -13099, 10, -4 }, { -4439, 10, -4 }, { -8099, 10, -4 }, { -23099, 10, -4 }, { -9439, 10, -4 }, { -19526, 10, -4 }, { -13099, 10, -4 }, { -28099, 10, -4 }, { 5561, 10, -4 }, { -4439, 10, -4 }, { 10561, 10, -4 }, { -16106, 10, -4 }, { -29375, 10, -4 }, { 10561, 10, -4 }, { -9439, 10, -4 }, { 20561, 10, -4 }, { 20561, 10, -4 }, { -22534, 10, -4 }, { -35803, 10, -4 }, { 5215, 10, -4 }, { 25561, 10, -4 }, { -32383, 10, -4 }, { -4439, 10, -4 }, { 2077, 10, -3 }, { 10561, 10, -4 }, { 35561, 10, -4 }, { 35803, 10, -4 }, { -1339, 10, -4 }, { -3349, 10, -4 }, { -3349, 10, -4 }, { -22022, 10, -4 }, { -28925, 10, -4 }, { -14188, 10, -4 }, { -14188, 10, -4 }, { -14176, 10, -4 }, { -7273, 10, -4 }, { -32848, 10, -4 }, { -32848, 10, -4 }, { -26199, 10, -4 }, { 311, 10, -4 }, { 311, 10, -4 }, { -1, 10, 0 }, { -31495, 10, -4 }, { -14188, 10, -4 }, { -14188, 10, -4 }, { -20414, 10, -4 }, { -41909, 10, -4 }, { 31761, 10, -4 }, { -36368, 10, -4 }, { 931, 10, -4 }, { -1339, 10, -4 }, { -9808, 10, -4 }, { -6083, 10, -4 }, { 3155, 10, -4 }, { 15931, 10, -4 }, { 13661, 10, -4 }, { 5192, 10, -4 }, { 35561, 10, -4 }, { 41761, 10, -4 }, { 35561, 10, -4 }, { 22724, 10, -4 }, { 35827, 10, -4 }, { 42003, 10, -4 }, { 35779, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 9, 13, 13, 16, 16, 18, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 23, 31, 27, 31, 12, 19, 20, 18, 21, 23, 27, 25, 26, 24, 28, 28, 29, 29 } } } } } }, 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 { 61, 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 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 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 "2021.05.07" }, value binary '00000371F07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000F0CC19E0633F6F6C81400A003266264008288292122 A00998A03EEC988D2E22C4F9DB84342A6ED01BCAE827B0D0F30FA0400142001A40004080028400 348000000000000000'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 "6,7-dimethoxy-N2-methyl-5-[1-(4-phenyl-4-piperidyl)pentyl] quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-N2-methyl-5-[1-(4-phenyl-4-piperidinyl)penty l]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-2-N-methyl-5-[1-(4-phenylpiperidin-4- yl)pentyl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-2-N-methyl-5-[1-(4-phenylpiperidin-4-yl)pent yl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-N2-methyl-5-[1-(4-phenylpiperidin-4-yl)penty l]quinazoline-2,4-diamine" }, { 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 "[4-amino-6,7-dimethoxy-5-[1-(4-phenyl-4-piperidyl)pentyl]q uinazolin-2-yl]-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N5O2/c1-5-6-12-19(27(13-15-30-16-14-27)18-1 0-8-7-9-11-18)22-23-20(17-21(33-3)24(22)34-4)31-26(29-2)32-25(23)28/h7-11,17,1 9,30H,5-6,12-16H2,1-4H3,(H3,28,29,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRONTULBXZSRGY-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 { 55, 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 "463.29472544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C1=C2C(=CC(=C1OC)OC)N=C(N=C2N)NC)C3(CCNCC3)C4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C1=C2C(=CC(=C1OC)OC)N=C(N=C2N)NC)C3(CCNCC3)C4=CC=CC= C4" }, { 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 { 943, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.29472544" } }, count { heavy-atom 34, 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 } } }