PC-Compounds ::= { { id { id cid 47004589 }, 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, 41, 42 }, element { s, o, n, n, n, n, n, c, c, c, c, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 11, 12, 14, 4, 11, 12, 12, 14, 33, 16, 18, 26, 27, 9, 10, 11, 28, 10, 29, 30, 31, 32, 14, 15, 17, 16, 19, 21, 18, 34, 20, 22, 35, 24, 25, 23, 36, 23, 37, 38, 26, 39, 27, 40, 41, 42 }, order { single, single, double, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 4723, 10, -3 }, { 38, 10, -1 }, { 60321, 10, -4 }, { 63411, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 44443, 10, -4 }, { 43398, 10, -4 }, { 35307, 10, -4 }, { 50321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 50231, 10, -4 }, { 49357, 10, -4 }, { 4068, 10, -3 }, { 30847, 10, -4 }, { 3184, 10, -3 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 19166, 10, -4 }, { 3288, 10, -4 }, { 28676, 10, -4 }, { 19166, 10, -4 }, { 3288, 10, -4 }, { -31712, 10, -4 }, { -41712, 10, -4 }, { 36767, 10, -4 }, { 46712, 10, -4 }, { 40834, 10, -4 }, { 28676, 10, -4 }, { 13288, 10, -4 }, { -11712, 10, -4 }, { -1712, 10, -4 }, { -16712, 10, -4 }, { -26712, 10, -4 }, { -16712, 10, -4 }, { -26712, 10, -4 }, { -11365, 10, -4 }, { -31712, 10, -4 }, { -32058, 10, -4 }, { -16504, 10, -4 }, { -2692, 10, -3 }, { -41712, 10, -4 }, { -26712, 10, -4 }, { -46712, 10, -4 }, { -31712, 10, -4 }, { 38989, 10, -4 }, { 48421, 10, -4 }, { 52284, 10, -4 }, { 45141, 10, -4 }, { 35694, 10, -4 }, { 188, 10, -4 }, { -13612, 10, -4 }, { -5166, 10, -4 }, { -38258, 10, -4 }, { -13383, 10, -4 }, { -30041, 10, -4 }, { -44812, 10, -4 }, { -20512, 10, -4 }, { -52912, 10, -4 }, { -28612, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 6, 6, 7, 7, 13, 13, 15, 15, 16, 17, 19, 20, 20, 21, 22, 24, 25 }, aid2 { 11, 12, 4, 11, 12, 16, 18, 26, 27, 15, 17, 16, 19, 21, 18, 22, 24, 25, 23, 23, 26, 27 } } } } } }, 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 { 539, 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 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 '00000371C07BA0004000000000000000000018000001600000003C58 80000000000000B1FE00001E04180000000D08C1DE043DD0F2C81008AE03357774009280A27502 391DD8213864D88820F2E09D91842108708902C8C9871C88C08E80000000000200000000000000 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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridyl)quino line-4-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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4-yl-4-q uinolinecarboxamide" }, { 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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4 -ylquinoline-4-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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4-ylquin oline-4-carboxamide" }, { 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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4-yl-qui noline-4-carboxamide" }, { 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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridyl)cinch oninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H15N5OS/c26-18(23-20-25-24-19(27-20)13-5-6-13) 15-11-17(12-7-9-21-10-8-12)22-16-4-2-1-3-14(15)16/h1-4,7-11,13H,5-6H2,(H,23,25 ,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BFOVGHPWYOKVJV-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.09973129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5" }, { 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 { 109, 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 "373.09973129" } }, count { heavy-atom 27, 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 } } }