PC-Compounds ::= { { id { id cid 70405131 }, 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 }, element { s, o, 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, 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, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 6, 9, 13, 43, 24, 29, 25, 30, 14, 15, 17, 16, 21, 17, 22, 19, 22, 27, 11, 12, 13, 31, 14, 32, 33, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 42, 18, 19, 20, 23, 24, 44, 26, 45, 46, 25, 47, 25, 27, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 10, bottom 16, below 36, 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 }, conformers { { x { { 62887, 10, -4 }, { 544, 10, -2 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 71604, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 62771, 10, -4 }, { 63233, 10, -4 }, { 54632, 10, -4 }, { 71951, 10, -4 }, { 63118, 10, -4 }, { 54747, 10, -4 }, { 72067, 10, -4 }, { 7172, 10, -3 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80206, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 8009, 10, -3 }, { 71373, 10, -4 }, { 71257, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 68567, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 63046, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 77813, 10, -4 }, { 73908, 10, -4 }, { 49067, 10, -4 }, { 45981, 10, -4 }, { 85611, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 85424, 10, -4 }, { 65058, 10, -4 }, { 71186, 10, -4 }, { 77457, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -32622, 10, -4 }, { -17523, 10, -4 }, { 2772, 10, -3 }, { 4772, 10, -3 }, { 17375, 10, -4 }, { -27722, 10, -4 }, { 32512, 10, -4 }, { 48067, 10, -4 }, { -42621, 10, -4 }, { -2624, 10, -4 }, { 2476, 10, -4 }, { 2275, 10, -4 }, { -12623, 10, -4 }, { 12475, 10, -4 }, { 12275, 10, -4 }, { -17723, 10, -4 }, { 27374, 10, -4 }, { 3272, 10, -3 }, { 4272, 10, -3 }, { 2772, 10, -3 }, { -32822, 10, -4 }, { 42929, 10, -4 }, { 4772, 10, -3 }, { 3272, 10, -3 }, { 4272, 10, -3 }, { -42822, 10, -4 }, { -47721, 10, -4 }, { -5772, 10, -3 }, { 3272, 10, -3 }, { 5772, 10, -3 }, { -5786, 10, -4 }, { 3623, 10, -4 }, { -3325, 10, -4 }, { -3575, 10, -4 }, { 3281, 10, -4 }, { -18823, 10, -4 }, { 18325, 10, -4 }, { 11469, 10, -4 }, { 11128, 10, -4 }, { 18076, 10, -4 }, { -1887, 10, -3 }, { -11922, 10, -4 }, { -14361, 10, -4 }, { 2152, 10, -3 }, { -29785, 10, -4 }, { 46049, 10, -4 }, { 5392, 10, -3 }, { -45984, 10, -4 }, { -57649, 10, -4 }, { -6392, 10, -3 }, { -57792, 10, -4 }, { 3809, 10, -3 }, { 3582, 10, -3 }, { 27351, 10, -4 }, { 5772, 10, -3 }, { 6392, 10, -3 }, { 5772, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 17, 18, 18, 19, 20, 23, 24 }, aid2 { 17, 22, 19, 22, 2, 18, 19, 20, 23, 24, 25, 25 } } } } } }, 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 { 628, 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 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 1 }, { 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 6 }, { 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 '00000371E07BB0004000000000000000000000000000000000003C58 81000000000000B1F000001E00004800000D1CE19E0637F6F7081600A003266764008288293122 A009D8203EEC988F3EA2C4F8DB84742A6EC01BDAE827B0D0130E20400102000240004080020400 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 "1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-meth yl-1,2,6-thiadiazin-2-yl)ethanol" }, { 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-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]-2-(5-me thyl-1,2,6-thiadiazin-2-yl)ethanol" }, { 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-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-me thyl-1,2,6-thiadiazin-2-yl)ethanol" }, { 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-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-me thyl-1,2,6-thiadiazin-2-yl)ethanol" }, { 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-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-me thyl-1,2,6-thiadiazin-2-yl)ethanol" }, { 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-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-meth yl-1,2,6-thiadiazin-2-yl)ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H27N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7 -25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15,18,27H, 5-8,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DFRXTCTUWJCJAX-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 { 27, 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 "429.18346091" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NSN(C=C1)CC(C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NSN(C=C1)CC(C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O" }, { 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 { 109, 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 "429.18346091" } }, count { heavy-atom 30, 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 } } }