PC-Compounds ::= { { id { id cid 68297484 }, 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, 90, 91, 92 }, 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, 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, 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, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 33, 33, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39, 41, 41, 41, 42, 42, 42, 43, 43, 44, 45, 45, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 50 }, aid2 { 40, 43, 10, 12, 20, 22, 25, 33, 26, 37, 30, 41, 31, 42, 32, 45, 35, 48, 18, 40, 44, 13, 14, 51, 18, 52, 53, 21, 24, 16, 17, 54, 55, 19, 56, 57, 20, 58, 59, 23, 25, 60, 61, 62, 63, 22, 64, 26, 28, 29, 27, 65, 66, 67, 27, 68, 31, 69, 30, 70, 32, 32, 34, 35, 36, 71, 38, 39, 40, 72, 73, 74, 39, 75, 76, 77, 78, 79, 80, 81, 82, 44, 46, 47, 83, 84, 85, 49, 86, 50, 87, 88, 89, 90, 50, 91, 92 }, 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, single, single, single, single, single, single, single, single, double, double, single, double, 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, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 51, 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, 90, 91, 92 }, conformers { { x { { 46783, 10, -4 }, { 67674, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 94616, 10, -4 }, { 60165, 10, -4 }, { 78436, 10, -4 }, { 92619, 10, -4 }, { 65594, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 81686, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 74255, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 753, 10, -2 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 6721, 10, -3 }, { 84436, 10, -4 }, { 85481, 10, -4 }, { 68255, 10, -4 }, { 77391, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 107619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 102706, 10, -4 }, { 5103, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 70346, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74242, 10, -4 }, { 87056, 10, -4 }, { 8533, 10, -3 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 103819, 10, -4 }, { 61546, 10, -4 }, { 89451, 10, -4 }, { 64519, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 99062, 10, -4 }, { 107722, 10, -4 }, { 106351, 10, -4 }, { 48508, 10, -4 }, { 45366, 10, -4 }, { 53551, 10, -4 }, { 7399, 10, -3 }, { 6533, 10, -3 }, { 66701, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -73987, 10, -4 }, { 31594, 10, -4 }, { -4092, 10, -4 }, { -64714, 10, -4 }, { -4092, 10, -4 }, { 74401, 10, -4 }, { 78022, 10, -4 }, { 86156, 10, -4 }, { -82034, 10, -4 }, { 41376, 10, -4 }, { -90082, 10, -4 }, { 30549, 10, -4 }, { 39684, 10, -4 }, { 21889, 10, -4 }, { -30073, 10, -4 }, { -38733, 10, -4 }, { -21413, 10, -4 }, { 46376, 10, -4 }, { -47393, 10, -4 }, { -12752, 10, -4 }, { 13228, 10, -4 }, { 4568, 10, -4 }, { 56321, 10, -4 }, { 21889, 10, -4 }, { -56054, 10, -4 }, { 4568, 10, -4 }, { 13228, 10, -4 }, { 62199, 10, -4 }, { 60388, 10, -4 }, { 70334, 10, -4 }, { 72144, 10, -4 }, { 76211, 10, -4 }, { -73374, 10, -4 }, { -73374, 10, -4 }, { -82034, 10, -4 }, { -82034, 10, -4 }, { -4092, 10, -4 }, { -90695, 10, -4 }, { -90695, 10, -4 }, { -82034, 10, -4 }, { 68523, 10, -4 }, { 73954, 10, -4 }, { -77034, 10, -4 }, { -87034, 10, -4 }, { 92034, 10, -4 }, { -72034, 10, -4 }, { -92034, 10, -4 }, { -90695, 10, -4 }, { -77034, 10, -4 }, { -87034, 10, -4 }, { 25349, 10, -4 }, { 36584, 10, -4 }, { 447, 10, -2 }, { -34058, 10, -4 }, { -26088, 10, -4 }, { -34748, 10, -4 }, { -42718, 10, -4 }, { -17427, 10, -4 }, { -25398, 10, -4 }, { -51379, 10, -4 }, { -43408, 10, -4 }, { -16738, 10, -4 }, { -8767, 10, -4 }, { 13228, 10, -4 }, { 27258, 10, -4 }, { -52068, 10, -4 }, { -60039, 10, -4 }, { 13228, 10, -4 }, { 59677, 10, -4 }, { 56744, 10, -4 }, { -68005, 10, -4 }, { -10292, 10, -4 }, { -4092, 10, -4 }, { 2108, 10, -4 }, { -96064, 10, -4 }, { -96064, 10, -4 }, { 63507, 10, -4 }, { 64879, 10, -4 }, { 73539, 10, -4 }, { 79618, 10, -4 }, { 71433, 10, -4 }, { 6829, 10, -3 }, { 9705, 10, -3 }, { 95679, 10, -4 }, { 87018, 10, -4 }, { -65834, 10, -4 }, { -98234, 10, -4 }, { -93795, 10, -4 }, { -96064, 10, -4 }, { -87595, 10, -4 }, { -73934, 10, -4 }, { -90134, 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, 21, 22, 23, 23, 24, 26, 28, 29, 30, 31, 33, 33, 34, 35, 36, 38, 43, 43, 44, 46, 47, 49 }, aid2 { 40, 43, 40, 44, 14, 21, 24, 22, 26, 28, 29, 27, 27, 31, 30, 32, 32, 34, 35, 36, 38, 39, 39, 44, 46, 47, 49, 50, 50 } } } } } }, 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 { 103, 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 17 }, { 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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox 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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox 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-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox 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/C39H42N2O8S/c1-42-30-16-14-25(32-24-29(41-49-32)2 7-22-35(44-3)38(46-5)36(23-27)45-4)20-33(30)47-18-10-6-7-11-19-48-34-21-26(15- 17-31(34)43-2)39-40-28-12-8-9-13-37(28)50-39/h8-9,12-17,20-23,32H,6-7,10-11,18 -19,24H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CWDSGOJNQDFVBQ-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 { 84, 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 "698.26618748" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H42N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "698.8" }, { 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)OCCCCCCO C4=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)OCCCCCCO C4=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 "698.26618748" } }, count { heavy-atom 50, 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 } } }