PC-Compounds ::= { { id { id cid 18568066 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, o, o, o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 22, 14, 27, 30, 28, 31, 23, 9, 12, 14, 20, 22, 22, 23, 45, 10, 13, 32, 11, 33, 34, 12, 15, 16, 35, 36, 37, 17, 18, 38, 19, 39, 20, 40, 41, 19, 42, 43, 21, 44, 24, 25, 26, 28, 46, 27, 47, 29, 29, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 32, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72314, 10, -4 }, { 43211, 10, -4 }, { 737, 10, -2 }, { 40736, 10, -4 }, { 76217, 10, -4 }, { 46783, 10, -4 }, { 56917, 10, -4 }, { 59735, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 72297, 10, -4 }, { 62809, 10, -4 }, { 6644, 10, -3 }, { 63366, 10, -4 }, { 53588, 10, -4 }, { 7007, 10, -3 }, { 66996, 10, -4 }, { 50514, 10, -4 }, { 57218, 10, -4 }, { 70627, 10, -4 }, { 37663, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 77306, 10, -4 }, { 53673, 10, -4 }, { 49431, 10, -4 }, { 76132, 10, -4 }, { 55313, 10, -4 }, { 64727, 10, -4 }, { 68721, 10, -4 }, { 76526, 10, -4 }, { 31763, 10, -4 }, { 35757, 10, -4 }, { 43562, 10, -4 } }, y { { 5618, 10, -4 }, { 22816, 10, -4 }, { -48296, 10, -4 }, { -37648, 10, -4 }, { -12328, 10, -4 }, { 39764, 10, -4 }, { 10592, 10, -4 }, { -7004, 10, -4 }, { 47812, 10, -4 }, { 55859, 10, -4 }, { 52812, 10, -4 }, { 42812, 10, -4 }, { 47812, 10, -4 }, { 30259, 10, -4 }, { 57812, 10, -4 }, { 37812, 10, -4 }, { 28197, 10, -4 }, { 52812, 10, -4 }, { 42812, 10, -4 }, { 18692, 10, -4 }, { 15618, 10, -4 }, { 2511, 10, -4 }, { -14424, 10, -4 }, { -2394, 10, -3 }, { -26036, 10, -4 }, { -3136, 10, -3 }, { -40876, 10, -4 }, { -35552, 10, -4 }, { -42972, 10, -4 }, { -57812, 10, -4 }, { -47164, 10, -4 }, { 42289, 10, -4 }, { 58951, 10, -4 }, { 61528, 10, -4 }, { 41612, 10, -4 }, { 47812, 10, -4 }, { 54012, 10, -4 }, { 64012, 10, -4 }, { 31612, 10, -4 }, { 2907, 10, -3 }, { 34394, 10, -4 }, { 55912, 10, -4 }, { 39712, 10, -4 }, { 19271, 10, -4 }, { -8304, 10, -4 }, { -21436, 10, -4 }, { -3006, 10, -3 }, { -48872, 10, -4 }, { -55906, 10, -4 }, { -63712, 10, -4 }, { -59717, 10, -4 }, { -45258, 10, -4 }, { -53064, 10, -4 }, { -4907, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 11, 11, 12, 15, 16, 18, 20, 24, 24, 25, 26, 27, 28 }, aid2 { 21, 22, 20, 22, 13, 12, 15, 16, 18, 19, 19, 21, 25, 26, 28, 27, 29, 29 } } } } } }, 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 { 638, 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 6 }, { 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 '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9652A 390988153E6CC88C273AE4FD9B8431286DC717C8E9A7BAE89C8E00000108000200000000021000 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 "3,5-dimethoxy-N-[4-[2-(2-methylindolin-1-yl)-2-oxo-ethyl]t hiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-o xoethyl]-2-thiazolyl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[2-(2-methyl-2,3-dihydroindol-1- yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-o xoethyl]-1,3-thiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-o xidanylidene-ethyl]-1,3-thiazol-2-yl]benzamide" }, { 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-[4-[2-keto-2-(2-methylindolin-1-yl)ethyl]thiazol-2-yl]-3 ,5-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O4S/c1-14-8-15-6-4-5-7-20(15)26(14)21(27) 11-17-13-31-23(24-17)25-22(28)16-9-18(29-2)12-19(10-16)30-3/h4-7,9-10,12-14H,8 ,11H2,1-3H3,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GVBYZZQRBKFQES-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 { 35, 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 "437.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC" }, { 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 "437.14092740" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }