PC-Compounds ::= { { id { id cid 68297598 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, element { s, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 35, 35, 36, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 49, 49 }, aid2 { 39, 42, 10, 12, 20, 23, 26, 32, 24, 36, 29, 40, 30, 41, 31, 44, 34, 49, 15, 39, 43, 13, 14, 50, 15, 51, 52, 16, 21, 19, 20, 55, 18, 22, 53, 54, 23, 56, 57, 27, 28, 24, 25, 58, 26, 59, 60, 61, 62, 25, 63, 64, 65, 30, 66, 29, 67, 31, 31, 33, 34, 35, 68, 38, 37, 39, 69, 70, 71, 38, 72, 73, 74, 75, 76, 77, 78, 79, 43, 45, 46, 80, 81, 82, 47, 83, 48, 84, 48, 85, 86, 87, 88, 89 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 50, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, conformers { { x { { 71048, 10, -4 }, { 71007, 10, -4 }, { 106885, 10, -4 }, { 106885, 10, -4 }, { 116885, 10, -4 }, { 27045, 10, -4 }, { 47406, 10, -4 }, { 29136, 10, -4 }, { 116885, 10, -4 }, { 61496, 10, -4 }, { 71048, 10, -4 }, { 76885, 10, -4 }, { 71007, 10, -4 }, { 86885, 10, -4 }, { 61496, 10, -4 }, { 91885, 10, -4 }, { 101885, 10, -4 }, { 106885, 10, -4 }, { 53406, 10, -4 }, { 101885, 10, -4 }, { 91885, 10, -4 }, { 106885, 10, -4 }, { 101885, 10, -4 }, { 106885, 10, -4 }, { 101885, 10, -4 }, { 101885, 10, -4 }, { 54451, 10, -4 }, { 44271, 10, -4 }, { 3618, 10, -3 }, { 46361, 10, -4 }, { 37226, 10, -4 }, { 101885, 10, -4 }, { 91885, 10, -4 }, { 106885, 10, -4 }, { 86885, 10, -4 }, { 121885, 10, -4 }, { 91885, 10, -4 }, { 101885, 10, -4 }, { 76885, 10, -4 }, { 26, 10, -1 }, { 39316, 10, -4 }, { 61586, 10, -4 }, { 61586, 10, -4 }, { 2, 10, 0 }, { 52926, 10, -4 }, { 52926, 10, -4 }, { 44266, 10, -4 }, { 44266, 10, -4 }, { 121885, 10, -4 }, { 79699, 10, -4 }, { 68485, 10, -4 }, { 76376, 10, -4 }, { 97135, 10, -4 }, { 97135, 10, -4 }, { 88785, 10, -4 }, { 111634, 10, -4 }, { 111634, 10, -4 }, { 88785, 10, -4 }, { 111634, 10, -4 }, { 111634, 10, -4 }, { 97135, 10, -4 }, { 97135, 10, -4 }, { 104985, 10, -4 }, { 97135, 10, -4 }, { 97135, 10, -4 }, { 60115, 10, -4 }, { 43622, 10, -4 }, { 88785, 10, -4 }, { 127254, 10, -4 }, { 124985, 10, -4 }, { 116515, 10, -4 }, { 88785, 10, -4 }, { 104985, 10, -4 }, { 32166, 10, -4 }, { 25351, 10, -4 }, { 19834, 10, -4 }, { 35672, 10, -4 }, { 343, 10, -2 }, { 4296, 10, -3 }, { 22522, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 52926, 10, -4 }, { 52926, 10, -4 }, { 38896, 10, -4 }, { 38896, 10, -4 }, { 116515, 10, -4 }, { 124985, 10, -4 }, { 127254, 10, -4 } }, y { { -34584, 10, -4 }, { 52061, 10, -4 }, { 26651, 10, -4 }, { -25311, 10, -4 }, { 43971, 10, -4 }, { 3535, 10, -3 }, { 7325, 10, -4 }, { 1546, 10, -3 }, { -42631, 10, -4 }, { 48971, 10, -4 }, { -50679, 10, -4 }, { 43971, 10, -4 }, { 35881, 10, -4 }, { 43971, 10, -4 }, { 38971, 10, -4 }, { 35311, 10, -4 }, { 67, 10, -3 }, { 933, 10, -3 }, { 33093, 10, -4 }, { 35311, 10, -4 }, { 52631, 10, -4 }, { -799, 10, -3 }, { 1799, 10, -3 }, { 43971, 10, -4 }, { 52631, 10, -4 }, { -16651, 10, -4 }, { 23148, 10, -4 }, { 37161, 10, -4 }, { 31283, 10, -4 }, { 1727, 10, -3 }, { 21338, 10, -4 }, { -33971, 10, -4 }, { -33971, 10, -4 }, { -42631, 10, -4 }, { -42631, 10, -4 }, { 52631, 10, -4 }, { -51292, 10, -4 }, { -51292, 10, -4 }, { -42631, 10, -4 }, { 45295, 10, -4 }, { 1447, 10, -4 }, { -37631, 10, -4 }, { -47631, 10, -4 }, { 19527, 10, -4 }, { -32631, 10, -4 }, { -52631, 10, -4 }, { -37631, 10, -4 }, { -47631, 10, -4 }, { -51292, 10, -4 }, { 38447, 10, -4 }, { 30217, 10, -4 }, { 32781, 10, -4 }, { 4655, 10, -4 }, { -3315, 10, -4 }, { 29942, 10, -4 }, { 5345, 10, -4 }, { 13315, 10, -4 }, { 58001, 10, -4 }, { -11976, 10, -4 }, { -4005, 10, -4 }, { 21976, 10, -4 }, { 14005, 10, -4 }, { 58001, 10, -4 }, { -12665, 10, -4 }, { -20636, 10, -4 }, { 20626, 10, -4 }, { 43327, 10, -4 }, { -28602, 10, -4 }, { 49531, 10, -4 }, { 58001, 10, -4 }, { 55731, 10, -4 }, { -56661, 10, -4 }, { -56661, 10, -4 }, { 45944, 10, -4 }, { 51461, 10, -4 }, { 44647, 10, -4 }, { 6463, 10, -4 }, { -2197, 10, -4 }, { -3569, 10, -4 }, { 25191, 10, -4 }, { 22049, 10, -4 }, { 13863, 10, -4 }, { -26431, 10, -4 }, { -58831, 10, -4 }, { -34531, 10, -4 }, { -50731, 10, -4 }, { -54392, 10, -4 }, { -56661, 10, -4 }, { -48192, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, 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, 11, 11, 12, 14, 14, 16, 19, 19, 20, 21, 24, 27, 28, 29, 30, 32, 32, 33, 34, 35, 37, 42, 42, 43, 45, 46, 47 }, aid2 { 39, 42, 39, 43, 14, 16, 21, 20, 27, 28, 24, 25, 25, 30, 29, 31, 31, 33, 34, 35, 38, 37, 38, 43, 45, 46, 47, 48, 48 } } } } } }, 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 { 101, 10, 1 } }, { 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 11 }, { 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 0 }, { 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 16 }, { 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 '00000371F07F3C004000000000000000000000000001620000003060 C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0F0FE0E20000108000041004000021000 008200000000000000'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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]pento xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole" }, { 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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole" }, { 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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]pento xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]pento xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C38H40N2O8S/c1-41-29-15-13-24(31-23-28(40-48-31)2 6-21-34(43-3)37(45-5)35(22-26)44-4)19-32(29)46-17-9-6-10-18-47-33-20-25(14-16- 30(33)42-2)38-39-27-11-7-8-12-36(27)49-38/h7-8,11-16,19-22,31H,6,9-10,17-18,23 H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SWIOIFUXWPSNBI-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 { 8, 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 "684.25053741" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H40N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCCCCOC 4=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCCCCOC 4=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)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 { 127, 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 "684.25053741" } }, count { heavy-atom 49, 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 } } }