PC-Compounds ::= { { id { id cid 60388317 }, 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, 43, 44, 45, 46, 47 }, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 12, 19, 18, 15, 16, 18, 19, 41, 6, 12, 19, 26, 28, 9, 10, 11, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 20, 17, 18, 21, 17, 22, 38, 23, 39, 24, 40, 25, 26, 24, 42, 43, 27, 44, 45, 28, 46, 47 }, order { single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 4723, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 60321, 10, -4 }, { 63411, 10, -4 }, { 81301, 10, -4 }, { 4851, 10, -3 }, { 44443, 10, -4 }, { 42632, 10, -4 }, { 58455, 10, -4 }, { 50321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 42344, 10, -4 }, { 39303, 10, -4 }, { 40136, 10, -4 }, { 47648, 10, -4 }, { 38988, 10, -4 }, { 37616, 10, -4 }, { 59103, 10, -4 }, { 64621, 10, -4 }, { 57807, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 15526, 10, -4 }, { -352, 10, -4 }, { -35352, 10, -4 }, { -352, 10, -4 }, { 25036, 10, -4 }, { 15526, 10, -4 }, { -35352, 10, -4 }, { 42262, 10, -4 }, { 33126, 10, -4 }, { 50352, 10, -4 }, { 43307, 10, -4 }, { 25036, 10, -4 }, { -20352, 10, -4 }, { -15352, 10, -4 }, { -30352, 10, -4 }, { -30352, 10, -4 }, { -20352, 10, -4 }, { -5352, 10, -4 }, { 9648, 10, -4 }, { -15006, 10, -4 }, { -35699, 10, -4 }, { -35352, 10, -4 }, { -20144, 10, -4 }, { -3056, 10, -3 }, { -45352, 10, -4 }, { -30352, 10, -4 }, { -50352, 10, -4 }, { -45352, 10, -4 }, { 41614, 10, -4 }, { 36594, 10, -4 }, { 28667, 10, -4 }, { 53996, 10, -4 }, { 55368, 10, -4 }, { 46708, 10, -4 }, { 37141, 10, -4 }, { 43955, 10, -4 }, { 49473, 10, -4 }, { -17252, 10, -4 }, { -8806, 10, -4 }, { -41898, 10, -4 }, { -3452, 10, -4 }, { -17023, 10, -4 }, { -33681, 10, -4 }, { -48452, 10, -4 }, { -24152, 10, -4 }, { -56552, 10, -4 }, { -48452, 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, 5, 5, 6, 7, 7, 13, 13, 13, 14, 15, 16, 20, 21, 22, 22, 23, 25, 27 }, aid2 { 12, 19, 15, 16, 6, 12, 19, 26, 28, 14, 15, 20, 17, 21, 17, 23, 24, 25, 26, 24, 27, 28 } } } } } }, 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 { 533, 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 5 }, { 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 '00000371E07BA0004000000000000000000000000001600000003C58 80000000000000B1FE00001E04180000000D08C1DE043FD0F2C81008AE03357774009280A27502 391DD8213864D88820F2E0DD91842108708902C8C9871C88C08E80000000000200000000000000 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)-2-(3-pyridyl)quinolin e-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(3-pyridiny l)-4-quinolinecarboxamide" }, { 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]-2-pyri din-3-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-y lquinoline-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-y l-quinoline-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-isobutyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)cinchoni namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N5OS/c1-13(2)10-19-25-26-21(28-19)24-20(27) 16-11-18(14-6-5-9-22-12-14)23-17-8-4-3-7-15(16)17/h3-9,11-13H,10H2,1-2H3,(H,24 ,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QCMBANOTOLKURY-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 { 4, 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 "389.13103142" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { 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(=NC3=CC=CC=C32)C4=CN=CC=C4" }, { 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(=NC3=CC=CC=C32)C4=CN=CC=C4" }, { 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 "389.13103142" } }, count { heavy-atom 28, 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 } } }