PC-Compounds ::= { { id { id cid 65280050 }, 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 }, element { s, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 12, 6, 12, 6, 7, 31, 32, 6, 9, 10, 11, 8, 13, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 14, 15, 16, 33, 17, 34, 18, 35, 18, 36, 37 }, order { 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, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 13, below 19, 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 }, conformers { { x { { 346, 10, -2 }, { 5078, 10, -3 }, { 3769, 10, -3 }, { 25369, 10, -4 }, { 53568, 10, -4 }, { 4769, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 59446, 10, -4 }, { 45478, 10, -4 }, { 61658, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 64462, 10, -4 }, { 6309, 10, -3 }, { 5443, 10, -3 }, { 49122, 10, -4 }, { 40462, 10, -4 }, { 41833, 10, -4 }, { 58014, 10, -4 }, { 66674, 10, -4 }, { 65302, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 3403, 10, -3 } }, y { { 12594, 10, -4 }, { 12594, 10, -4 }, { 22104, 10, -4 }, { -3284, 10, -4 }, { 30194, 10, -4 }, { 22104, 10, -4 }, { -8284, 10, -4 }, { -3284, 10, -4 }, { 38284, 10, -4 }, { 36072, 10, -4 }, { 24316, 10, -4 }, { 6716, 10, -4 }, { -18284, 10, -4 }, { -23284, 10, -4 }, { -23284, 10, -4 }, { -33284, 10, -4 }, { -33284, 10, -4 }, { -38284, 10, -4 }, { -2084, 10, -4 }, { -911, 10, -3 }, { -2208, 10, -4 }, { 3464, 10, -3 }, { 433, 10, -2 }, { 41929, 10, -4 }, { 41088, 10, -4 }, { 39716, 10, -4 }, { 31056, 10, -4 }, { 193, 10, -2 }, { 20672, 10, -4 }, { 29332, 10, -4 }, { -6384, 10, -4 }, { 2916, 10, -4 }, { -20184, 10, -4 }, { -20184, 10, -4 }, { -36384, 10, -4 }, { -36384, 10, -4 }, { -44484, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 7, 13, 13, 14, 15, 16, 17 }, aid2 { 3, 12, 6, 12, 6, 4, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 258, 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 4 }, { 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 4 }, { 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 '00000371E07300004000000000000000000000000001600000003000 0000000000000001C000001C04104000000E28C15B04331086481000A4022262240082D0092000 A809888030048888282280D9118420006090028888071080800E00000000000000000000000000 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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethanamine" }, { 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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethanamine" }, { 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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyletha namine" }, { 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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethanamine" }, { 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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethanamine" }, { 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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H19N3S/c1-14(2,3)13-16-12(18-17-13)9-11(15)10- 7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LTYUAEXWSXRQLM-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 { 33, 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 "261.12996879" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H19N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=NSC(=N1)CC(C2=CC=CC=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=NSC(=N1)CC(C2=CC=CC=C2)N" }, { 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 { 8, 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 "261.12996879" } }, count { heavy-atom 18, 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 } } }