PC-Compounds ::= { { id { id cid 68297396 }, 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 }, 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, 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, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 40, 40, 41, 42, 42, 43, 43, 44, 44, 45, 46, 46, 46 }, aid2 { 34, 40, 10, 12, 19, 27, 23, 32, 24, 36, 25, 37, 26, 39, 28, 29, 33, 46, 15, 34, 41, 13, 14, 47, 15, 48, 49, 17, 18, 16, 20, 21, 19, 50, 22, 51, 23, 25, 52, 24, 53, 23, 54, 26, 26, 28, 55, 56, 57, 58, 31, 33, 31, 34, 35, 59, 60, 61, 62, 38, 38, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 41, 42, 43, 44, 74, 45, 75, 45, 76, 77, 78, 79, 80 }, 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, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 47, 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 }, conformers { { x { { 46783, 10, -4 }, { 67674, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 60165, 10, -4 }, { 94616, 10, -4 }, { 78436, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 65594, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 81686, 10, -4 }, { 82619, 10, -4 }, { 74255, 10, -4 }, { 753, 10, -2 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 84436, 10, -4 }, { 6721, 10, -3 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 68255, 10, -4 }, { 85481, 10, -4 }, { 77391, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 5103, 10, -3 }, { 102706, 10, -4 }, { 77619, 10, -4 }, { 70346, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 74242, 10, -4 }, { 87056, 10, -4 }, { 8533, 10, -3 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 89451, 10, -4 }, { 61546, 10, -4 }, { 103819, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 64519, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 64519, 10, -4 }, { 48508, 10, -4 }, { 45366, 10, -4 }, { 53551, 10, -4 }, { 99062, 10, -4 }, { 107722, 10, -4 }, { 106351, 10, -4 }, { 80719, 10, -4 }, { 7399, 10, -3 }, { 6533, 10, -3 }, { 66701, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 } }, y { { -56667, 10, -4 }, { 14274, 10, -4 }, { -21413, 10, -4 }, { -21413, 10, -4 }, { 60701, 10, -4 }, { 5708, 10, -3 }, { 68836, 10, -4 }, { -47393, 10, -4 }, { -64714, 10, -4 }, { 24055, 10, -4 }, { -72761, 10, -4 }, { 13228, 10, -4 }, { 22364, 10, -4 }, { 4568, 10, -4 }, { 29055, 10, -4 }, { 39, 10, -1 }, { -4092, 10, -4 }, { 4568, 10, -4 }, { -12752, 10, -4 }, { 43068, 10, -4 }, { 44878, 10, -4 }, { -4092, 10, -4 }, { -12752, 10, -4 }, { 54824, 10, -4 }, { 53013, 10, -4 }, { 58891, 10, -4 }, { -30073, 10, -4 }, { -38733, 10, -4 }, { -56054, 10, -4 }, { -64714, 10, -4 }, { -56054, 10, -4 }, { -21413, 10, -4 }, { -64714, 10, -4 }, { -64714, 10, -4 }, { -73374, 10, -4 }, { 56634, 10, -4 }, { 51203, 10, -4 }, { -73374, 10, -4 }, { 74714, 10, -4 }, { -59714, 10, -4 }, { -69714, 10, -4 }, { -54714, 10, -4 }, { -74714, 10, -4 }, { -59714, 10, -4 }, { -69714, 10, -4 }, { -73374, 10, -4 }, { 8029, 10, -4 }, { 19264, 10, -4 }, { 2738, 10, -3 }, { -4092, 10, -4 }, { 9938, 10, -4 }, { 39424, 10, -4 }, { 42356, 10, -4 }, { -4092, 10, -4 }, { -34058, 10, -4 }, { -26088, 10, -4 }, { -34748, 10, -4 }, { -42718, 10, -4 }, { -50684, 10, -4 }, { -27613, 10, -4 }, { -21413, 10, -4 }, { -15213, 10, -4 }, { -78744, 10, -4 }, { 62298, 10, -4 }, { 54112, 10, -4 }, { 5097, 10, -3 }, { 46187, 10, -4 }, { 47558, 10, -4 }, { 56218, 10, -4 }, { -78744, 10, -4 }, { 7973, 10, -3 }, { 78358, 10, -4 }, { 69698, 10, -4 }, { -48514, 10, -4 }, { -80914, 10, -4 }, { -56614, 10, -4 }, { -72814, 10, -4 }, { -76474, 10, -4 }, { -78744, 10, -4 }, { -70274, 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, 16, 17, 18, 19, 20, 21, 22, 24, 25, 29, 29, 30, 30, 33, 35, 40, 40, 41, 42, 43, 44 }, aid2 { 34, 40, 34, 41, 14, 17, 18, 20, 21, 19, 22, 23, 25, 24, 23, 26, 26, 31, 33, 31, 35, 38, 38, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 963, 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 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 13 }, { 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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethox y]-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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy ]-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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy ]-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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy ]-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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethox y]-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-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethox y]-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/C35H34N2O8S/c1-38-26-12-10-21(28-20-25(37-45-28)2 3-18-31(40-3)34(42-5)32(19-23)41-4)16-29(26)43-14-15-44-30-17-22(11-13-27(30)3 9-2)35-36-24-8-6-7-9-33(24)46-35/h6-13,16-19,28H,14-15,20H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YPSNDCLYNFXGMX-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 { 69, 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 "642.20358722" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H34N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "642.7" }, { 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)OCCOC4=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)OCCOC4=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 "642.20358722" } }, count { heavy-atom 46, 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 } } }