PC-Compounds ::= { { id { id cid 68297563 }, 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, 31, 31, 32, 33, 35, 35, 36, 37, 37, 37, 38, 38, 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, 31, 24, 37, 25, 38, 26, 39, 28, 29, 32, 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, 32, 35, 33, 34, 36, 59, 60, 61, 33, 62, 36, 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, double, single, 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 }, { 138551, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 175005, 10, -4 }, { 189094, 10, -4 }, { 191185, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 145983, 10, -4 }, { 46783, 10, -4 }, { 142619, 10, -4 }, { 152564, 10, -4 }, { 137619, 10, -4 }, { 154643, 10, -4 }, { 163779, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 122619, 10, -4 }, { 171869, 10, -4 }, { 164824, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 173959, 10, -4 }, { 181004, 10, -4 }, { 18205, 10, -3 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 127619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 166914, 10, -4 }, { 188049, 10, -4 }, { 19223, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 145996, 10, -4 }, { 152564, 10, -4 }, { 15873, 10, -3 }, { 124519, 10, -4 }, { 148819, 10, -4 }, { 171221, 10, -4 }, { 159808, 10, -4 }, { 140719, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 170559, 10, -4 }, { 161899, 10, -4 }, { 16327, 10, -3 }, { 181883, 10, -4 }, { 187401, 10, -4 }, { 194215, 10, -4 }, { 198396, 10, -4 }, { 192878, 10, -4 }, { 186064, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 } }, y { { 7333, 10, -4 }, { 8421, 10, -4 }, { -18035, 10, -4 }, { -35355, 10, -4 }, { 38138, 10, -4 }, { 6492, 10, -4 }, { 26382, 10, -4 }, { -714, 10, -4 }, { 16606, 10, -4 }, { 15112, 10, -4 }, { -8762, 10, -4 }, { -714, 10, -4 }, { 331, 10, -4 }, { -9375, 10, -4 }, { 10112, 10, -4 }, { 1418, 10, -3 }, { -9375, 10, -4 }, { -18035, 10, -4 }, { -18035, 10, -4 }, { 8302, 10, -4 }, { 24125, 10, -4 }, { -26695, 10, -4 }, { -26695, 10, -4 }, { 28192, 10, -4 }, { 12369, 10, -4 }, { 22315, 10, -4 }, { -9375, 10, -4 }, { -9375, 10, -4 }, { -714, 10, -4 }, { -714, 10, -4 }, { -44016, 10, -4 }, { 7946, 10, -4 }, { 7946, 10, -4 }, { -714, 10, -4 }, { -9375, 10, -4 }, { -9375, 10, -4 }, { 44016, 10, -4 }, { -3454, 10, -4 }, { 36327, 10, -4 }, { 4286, 10, -4 }, { -5714, 10, -4 }, { 9286, 10, -4 }, { -10714, 10, -4 }, { 4286, 10, -4 }, { -5714, 10, -4 }, { 25266, 10, -4 }, { -5914, 10, -4 }, { -5869, 10, -4 }, { -317, 10, -4 }, { -4005, 10, -4 }, { -18035, 10, -4 }, { 2136, 10, -4 }, { 27769, 10, -4 }, { -32064, 10, -4 }, { -7254, 10, -4 }, { -3269, 10, -4 }, { -11495, 10, -4 }, { -1548, 10, -3 }, { -47116, 10, -4 }, { -49385, 10, -4 }, { -40916, 10, -4 }, { 13315, 10, -4 }, { -14744, 10, -4 }, { -14744, 10, -4 }, { 49031, 10, -4 }, { 4766, 10, -3 }, { 39, 10, -1 }, { -2806, 10, -4 }, { -962, 10, -3 }, { -4102, 10, -4 }, { 35679, 10, -4 }, { 42493, 10, -4 }, { 36975, 10, -4 }, { 15486, 10, -4 }, { -16914, 10, -4 }, { 7386, 10, -4 }, { -8814, 10, -4 }, { 28366, 10, -4 }, { 30636, 10, -4 }, { 22166, 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, 32, 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, 32, 35, 33, 36, 33, 36, 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-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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)16-30(26)44-15-14-43-27-13-11-22(17-29(27)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 "LVJGNFJNTXIZQJ-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=C(C=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=C(C=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 } } }