PC-Compounds ::= { { id { id cid 51180508 }, 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 }, element { s, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 15, 16, 5, 11, 15, 16, 33, 15, 13, 22, 8, 9, 10, 23, 11, 24, 25, 26, 27, 28, 29, 30, 31, 13, 16, 17, 14, 18, 20, 19, 32, 19, 34, 35, 21, 36, 22, 37, 38 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 3618, 10, -3 }, { 45411, 10, -4 }, { 2309, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 5435, 10, -3 }, { 34901, 10, -4 }, { 38968, 10, -4 }, { 40778, 10, -4 }, { 24955, 10, -4 }, { 3309, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 5435, 10, -3 }, { 63411, 10, -4 }, { 63411, 10, -4 }, { 41067, 10, -4 }, { 44108, 10, -4 }, { 43275, 10, -4 }, { 35763, 10, -4 }, { 44423, 10, -4 }, { 45794, 10, -4 }, { 24307, 10, -4 }, { 18789, 10, -4 }, { 25604, 10, -4 }, { 22721, 10, -4 }, { 22721, 10, -4 }, { 3675, 10, -3 }, { 22721, 10, -4 }, { 54278, 10, -4 }, { 68768, 10, -4 }, { 68768, 10, -4 } }, y { { -8199, 10, -4 }, { 7679, 10, -4 }, { -1771, 10, -3 }, { 7679, 10, -4 }, { -8199, 10, -4 }, { 22332, 10, -4 }, { -34935, 10, -4 }, { -258, 10, -2 }, { -43025, 10, -4 }, { -3598, 10, -3 }, { -1771, 10, -3 }, { 22679, 10, -4 }, { 27679, 10, -4 }, { 37679, 10, -4 }, { -2321, 10, -4 }, { 12679, 10, -4 }, { 27679, 10, -4 }, { 42679, 10, -4 }, { 37679, 10, -4 }, { 43025, 10, -4 }, { 37887, 10, -4 }, { 27471, 10, -4 }, { -34287, 10, -4 }, { -29267, 10, -4 }, { -2134, 10, -3 }, { -4667, 10, -3 }, { -48041, 10, -4 }, { -39381, 10, -4 }, { -29814, 10, -4 }, { -36629, 10, -4 }, { -42147, 10, -4 }, { 24579, 10, -4 }, { 10779, 10, -4 }, { 48879, 10, -4 }, { 40779, 10, -4 }, { 49225, 10, -4 }, { 41008, 10, -4 }, { 2435, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 6, 6, 12, 12, 13, 14, 14, 17, 18, 20, 21 }, aid2 { 11, 15, 5, 11, 15, 13, 22, 13, 17, 14, 18, 20, 19, 19, 21, 22 } } } } } }, 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 { 392, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BA0004000000000000000000000000001600000003C40 00000000000000B1FC00001E04180000000D08C1DE043FD0F2C81008AE03357774009280A27502 391DD8213864D88820FAE0DD91842188708902C8C9C71888C08E00000200000200000000040000 040000000000000000'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 "N-(5-isobutyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide" }, { 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 "N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-8-quinolineca rboxamide" }, { 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 "N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoli ne-8-carboxamide" }, { 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 "N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-8-ca rboxamide" }, { 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 "N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-8-ca rboxamide" }, { 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 "N-(5-isobutyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H16N4OS/c1-10(2)9-13-19-20-16(22-13)18-15(21)1 2-7-3-5-11-6-4-8-17-14(11)12/h3-8,10H,9H2,1-2H3,(H,18,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IIJCSFUZQNHEDY-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 { 34, 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 "312.10448232" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.4" }, { 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)CC1=NN=C(S1)NC(=O)C2=CC=CC3=C2N=CC=C3" }, { 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)CC1=NN=C(S1)NC(=O)C2=CC=CC3=C2N=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 "2021.05.07" }, value fval { 96, 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 "312.10448232" } }, count { heavy-atom 22, 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 } } }