PC-Compounds ::= { { id { id cid 68039708 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 12, 6, 12, 25, 12, 14, 14, 6, 7, 8, 21, 22, 10, 23, 11, 24, 10, 11, 15, 26, 27, 14, 16, 17, 28, 29, 30, 18, 31, 19, 32, 20, 33, 20, 34, 35 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 2923, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 58144, 10, -4 }, { 44131, 10, -4 }, { 64021, 10, -4 }, { 50009, 10, -4 }, { 59954, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 60665, 10, -4 }, { 37965, 10, -4 }, { 70188, 10, -4 }, { 47487, 10, -4 }, { 63598, 10, -4 } }, y { { 13026, 10, -4 }, { -2852, 10, -4 }, { 13026, 10, -4 }, { 22536, 10, -4 }, { -17852, 10, -4 }, { -7852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -37852, 10, -4 }, { -32852, 10, -4 }, { -32852, 10, -4 }, { 7148, 10, -4 }, { 30626, 10, -4 }, { 22536, 10, -4 }, { -47852, 10, -4 }, { 29581, 10, -4 }, { 39762, 10, -4 }, { 37671, 10, -4 }, { 47852, 10, -4 }, { 46807, 10, -4 }, { -2026, 10, -4 }, { -8929, 10, -4 }, { -19752, 10, -4 }, { -19752, 10, -4 }, { -5952, 10, -4 }, { -35952, 10, -4 }, { -35952, 10, -4 }, { -47852, 10, -4 }, { -54052, 10, -4 }, { -47852, 10, -4 }, { 23917, 10, -4 }, { 4041, 10, -3 }, { 37023, 10, -4 }, { 53516, 10, -4 }, { 51823, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 5, 5, 7, 8, 9, 9, 13, 13, 16, 17, 18, 19 }, aid2 { 4, 12, 12, 14, 14, 7, 8, 10, 11, 10, 11, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 285, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07B00004000000000000000000000000001600000003060 0000000000000001D000001C04104000000C00C11B04331086C81000A4022262240082D0092000 A90988A02804988828A28099118420086880020888071080000E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-phenyl-N-(p-tolylmethyl)-1,2,4-thiadiazol-5-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-ami ne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazo l-5-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-ami ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-ami ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-methylbenzyl)-(3-phenyl-1,2,4-thiadiazol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H15N3S/c1-12-7-9-13(10-8-12)11-17-16-18-15(19- 20-16)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VWQQDMFVJUDODW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.09866866" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H15N3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CNC2=NC(=NS2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CNC2=NC(=NS2)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 66, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.09866866" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }