PC-Compounds ::= { { id { id cid 972880 }, 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 }, element { s, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 6, 9, 20, 8, 9, 6, 16, 10, 19, 7, 11, 12, 10, 13, 15, 14, 21, 22, 23, 24, 25, 16, 26, 17, 27, 28, 18, 29, 19, 30, 31 }, order { single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 47026, 10, -4 }, { 3732, 10, -3 }, { 55116, 10, -4 }, { 45981, 10, -4 }, { 77631, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 71753, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 56808, 10, -4 }, { 3732, 10, -3 }, { 7582, 10, -3 }, { 45981, 10, -4 }, { 85765, 10, -4 }, { 91643, 10, -4 }, { 87576, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 59329, 10, -4 }, { 3732, 10, -3 }, { 72176, 10, -4 }, { 5135, 10, -3 }, { 88287, 10, -4 }, { 97809, 10, -4 }, { 9122, 10, -3 } }, y { { -21433, 10, -4 }, { -6488, 10, -4 }, { -742, 10, -3 }, { 8512, 10, -4 }, { -21897, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { -14852, 10, -4 }, { -11488, 10, -4 }, { -13807, 10, -4 }, { 18512, 10, -4 }, { 3512, 10, -4 }, { -23512, 10, -4 }, { 23512, 10, -4 }, { -4671, 10, -4 }, { 18512, 10, -4 }, { -3626, 10, -4 }, { -11716, 10, -4 }, { -20852, 10, -4 }, { -9588, 10, -4 }, { 21612, 10, -4 }, { 8882, 10, -4 }, { 412, 10, -4 }, { -1857, 10, -4 }, { -29176, 10, -4 }, { 29712, 10, -4 }, { 345, 10, -4 }, { 21612, 10, -4 }, { 2038, 10, -4 }, { -11068, 10, -4 }, { -25867, 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, 4, 5, 5, 6, 7, 8, 10, 11, 14, 15, 17, 18 }, aid2 { 9, 13, 8, 9, 6, 16, 10, 19, 7, 11, 13, 15, 14, 16, 17, 18, 19 } } } } } }, 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 { 289, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C07380004000000000000000000000000001600000002C58 0000000000000001F800001C04100000000C08C55E04BFB192C81008A4033667640082F0A9710A 3909D8343864988860E2E09991942008688002C8C8271080000C00000000000000000000000000 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 "N-(3-methyl-2-pyridyl)-4-(2-pyridyl)thiazol-2-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-(3-methyl-2-pyridinyl)-4-(2-pyridinyl)-2-thiazolamine" }, { 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-(3-methylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol -2-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-(3-methylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine" }, { 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-(3-methylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine" }, { 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 "(3-methyl-2-pyridyl)-[4-(2-pyridyl)thiazol-2-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/C14H12N4S/c1-10-5-4-8-16-13(10)18-14-17-12(9-19-1 4)11-6-2-3-7-15-11/h2-9H,1H3,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AUWIYYMLXLLRIY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 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 "268.07826757" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12N4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=CC=C1)NC2=NC(=CS2)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=CC=C1)NC2=NC(=CS2)C3=CC=CC=N3" }, { 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 { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.07826757" } }, count { heavy-atom 19, 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 } } }