PC-Compounds ::= { { id { id cid 60159800 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 26, 27, 27, 27, 28, 28, 28, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 24, 26, 14, 20, 18, 29, 31, 29, 30, 32, 30, 12, 13, 18, 15, 16, 21, 21, 25, 24, 25, 15, 35, 36, 16, 37, 38, 17, 18, 39, 40, 41, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 22, 23, 24, 26, 27, 28, 29, 50, 51, 52, 30, 53, 54, 33, 55, 56, 34, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, single, single, double, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 17, bottom 18, below 39, 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 }, conformers { { x { { 72764, 10, -4 }, { 36845, 10, -4 }, { 63301, 10, -4 }, { 936, 10, -2 }, { 936, 10, -2 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 44936, 10, -4 }, { 54641, 10, -4 }, { 35154, 10, -4 }, { 30154, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 7587, 10, -3 }, { 3732, 10, -3 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 1036, 10, -2 }, { 2866, 10, -3 }, { 1086, 10, -2 }, { 2, 10, 0 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 45656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 51136, 10, -4 }, { 45584, 10, -4 }, { 3707, 10, -3 }, { 2949, 10, -3 }, { 25138, 10, -4 }, { 26005, 10, -4 }, { 81763, 10, -4 }, { 77796, 10, -4 }, { 69977, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 109426, 10, -4 }, { 102523, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 10323, 10, -3 }, { 1117, 10, -2 }, { 113969, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -21559, 10, -4 }, { 3742, 10, -3 }, { 41488, 10, -4 }, { -22172, 10, -4 }, { -4852, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { 26488, 10, -4 }, { 6488, 10, -4 }, { -8512, 10, -4 }, { -23512, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { 41488, 10, -4 }, { 11488, 10, -4 }, { 11488, 10, -4 }, { 51433, 10, -4 }, { 36488, 10, -4 }, { 53512, 10, -4 }, { 44852, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { -5465, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -13512, 10, -4 }, { 404, 10, -3 }, { -23512, 10, -4 }, { -13512, 10, -4 }, { -33512, 10, -4 }, { -22172, 10, -4 }, { -48512, 10, -4 }, { -30833, 10, -4 }, { -53512, 10, -4 }, { 27314, 10, -4 }, { 20411, 10, -4 }, { 20411, 10, -4 }, { 27314, 10, -4 }, { 35296, 10, -4 }, { 12564, 10, -4 }, { 5662, 10, -4 }, { 5662, 10, -4 }, { 12564, 10, -4 }, { 51433, 10, -4 }, { 57599, 10, -4 }, { 59409, 10, -4 }, { 56034, 10, -4 }, { 48496, 10, -4 }, { 40244, 10, -4 }, { 2114, 10, -4 }, { 9934, 10, -4 }, { 5966, 10, -4 }, { -17686, 10, -4 }, { -24589, 10, -4 }, { -20052, 10, -4 }, { -16067, 10, -4 }, { -54338, 10, -4 }, { -47436, 10, -4 }, { -33933, 10, -4 }, { -36202, 10, -4 }, { -27733, 10, -4 }, { -48143, 10, -4 }, { -56612, 10, -4 }, { -58882, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 11, 11, 14, 21, 22, 22, 23 }, aid2 { 24, 26, 21, 25, 24, 25, 18, 22, 23, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 749, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07BB8004000000000000000000000000001224000002C58 0000000000005801F800001E04000000000C14E1DB0603B9D7081408AC0203F07C0283D0A96508 B8019831784CD88A6E3AE0FCDD97150C6EC603F8E9269815020E80000000000000000000000000 000000000000000000'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 "ethyl 2-(2-ethoxy-2-oxo-ethyl)-5-methyl-4-[4-(tetrahydrofuran-2-carbonyl)piperazin- 1-yl]thieno[2,3-d]pyrimidine-6-carboxylate" }, { 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 "2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-[oxo(2-oxolanyl)meth yl]-1-piperazinyl]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester" }, { 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 "ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]thie no[2,3-d]pyrimidine-6-carboxylate" }, { 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 "ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]thie no[2,3-d]pyrimidine-6-carboxylate" }, { 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 "ethyl 2-(2-ethoxy-2-oxidanylidene-ethyl)-5-methyl-4-[4-(oxolan-2-ylcarbonyl)piperaz in-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate" }, { 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 "2-(2-ethoxy-2-keto-ethyl)-5-methyl-4-[4-(tetrahydrofuran-2 -carbonyl)piperazino]thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H30N4O6S/c1-4-31-17(28)13-16-24-20(18-14(3)19( 23(30)32-5-2)34-21(18)25-16)26-8-10-27(11-9-26)22(29)15-7-6-12-33-15/h15H,4-13 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWOZMYFLGYADLC-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 { 28, 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 "490.18860586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CC1=NC(=C2C(=C(SC2=N1)C(=O)OCC)C)N3CCN(CC3)C(=O)C4 CCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CC1=NC(=C2C(=C(SC2=N1)C(=O)OCC)C)N3CCN(CC3)C(=O)C4 CCCO4" }, { 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 { 139, 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 "490.18860586" } }, 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 } } }