PC-Compounds ::= { { id { id cid 67247239 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 6, 13, 17, 7, 9, 13, 8, 10, 28, 13, 14, 14, 10, 11, 22, 9, 12, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 17, 18, 19, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 12, below 23, 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 }, conformers { { x { { 2923, 10, -3 }, { 28308, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 48198, 10, -4 }, { 44131, 10, -4 }, { 34186, 10, -4 }, { 50009, 10, -4 }, { 30118, 10, -4 }, { 45942, 10, -4 }, { 35996, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 53338, 10, -4 }, { 52505, 10, -4 }, { 56175, 10, -4 }, { 23952, 10, -4 }, { 49586, 10, -4 }, { 33474, 10, -4 } }, y { { 1465, 10, -4 }, { -18227, 10, -4 }, { 17342, 10, -4 }, { 37342, 10, -4 }, { 1465, 10, -4 }, { -8046, 10, -4 }, { 22342, 10, -4 }, { 32342, 10, -4 }, { 22342, 10, -4 }, { 32342, 10, -4 }, { 17342, 10, -4 }, { 37342, 10, -4 }, { 7342, 10, -4 }, { -8046, 10, -4 }, { -16136, 10, -4 }, { -25272, 10, -4 }, { -26317, 10, -4 }, { -33362, 10, -4 }, { -35452, 10, -4 }, { -42497, 10, -4 }, { -43543, 10, -4 }, { 16142, 10, -4 }, { 38542, 10, -4 }, { 16516, 10, -4 }, { 23419, 10, -4 }, { 38169, 10, -4 }, { 31266, 10, -4 }, { 43543, 10, -4 }, { 22712, 10, -4 }, { 14242, 10, -4 }, { 11973, 10, -4 }, { 31973, 10, -4 }, { 40442, 10, -4 }, { 42712, 10, -4 }, { -19603, 10, -4 }, { -11676, 10, -4 }, { -32714, 10, -4 }, { -361, 10, -2 }, { -47513, 10, -4 }, { -49206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 8, 16, 16, 17, 18, 19, 20 }, aid2 { 6, 13, 13, 14, 14, 11, 12, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 346, 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 6 }, { 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 3 }, { 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 '00000371E07381004000000000000000000000000001600000003C40 0000000000000001C000001D04104000000C28C11B0C331087C81000A4022262240002D0092000 A80988803800888868228099119420002890028888071080800E00000000000000000000000000 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 "5-(2,5-dimethylpiperazin-1-yl)-3-[(2-fluorophenyl)methyl]- 1,2,4-thiadiazole" }, { 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 "5-(2,5-dimethyl-1-piperazinyl)-3-[(2-fluorophenyl)methyl]- 1,2,4-thiadiazole" }, { 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 "5-(2,5-dimethylpiperazin-1-yl)-3-[(2-fluorophenyl)methyl]- 1,2,4-thiadiazole" }, { 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 "5-(2,5-dimethylpiperazin-1-yl)-3-[(2-fluorophenyl)methyl]- 1,2,4-thiadiazole" }, { 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 "5-(2,5-dimethylpiperazin-1-yl)-3-[(2-fluorophenyl)methyl]- 1,2,4-thiadiazole" }, { 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 "5-(2,5-dimethylpiperazino)-3-(2-fluorobenzyl)-1,2,4-thiadi azole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H19FN4S/c1-10-9-20(11(2)8-17-10)15-18-14(19-21 -15)7-12-5-3-4-6-13(12)16/h3-6,10-11,17H,7-9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HUQAHCQRHPSLPH-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 { 35, 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 "306.13144596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19FN4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3F)C" }, { 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 { 693, 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 "306.13144596" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }