PC-Compounds ::= { { id { id cid 68297391 }, 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 }, element { s, 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, 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, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 33, 39, 9, 11, 18, 26, 22, 28, 23, 31, 24, 32, 25, 34, 27, 29, 14, 33, 40, 12, 13, 45, 14, 46, 47, 16, 17, 15, 19, 20, 18, 48, 21, 49, 22, 24, 50, 23, 51, 22, 52, 25, 25, 27, 53, 54, 55, 56, 57, 58, 59, 35, 36, 33, 37, 38, 60, 61, 62, 63, 64, 65, 66, 67, 68, 37, 69, 38, 70, 71, 72, 40, 41, 42, 43, 73, 44, 74, 44, 75, 76 }, order { 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, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 45, 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 }, conformers { { x { { 46783, 10, -4 }, { 138551, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 189094, 10, -4 }, { 175005, 10, -4 }, { 191185, 10, -4 }, { 92619, 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 }, { 164824, 10, -4 }, { 171869, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 181004, 10, -4 }, { 173959, 10, -4 }, { 18205, 10, -3 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 127619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 188049, 10, -4 }, { 166914, 10, -4 }, { 52619, 10, -4 }, { 19223, 10, -3 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 145996, 10, -4 }, { 15873, 10, -3 }, { 152564, 10, -4 }, { 124519, 10, -4 }, { 148819, 10, -4 }, { 159808, 10, -4 }, { 171221, 10, -4 }, { 140719, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 132988, 10, -4 }, { 130719, 10, -4 }, { 122249, 10, -4 }, { 194215, 10, -4 }, { 187401, 10, -4 }, { 181883, 10, -4 }, { 16327, 10, -3 }, { 161899, 10, -4 }, { 170559, 10, -4 }, { 186064, 10, -4 }, { 192878, 10, -4 }, { 198396, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 42733, 10, -4 }, { -9091, 10, -4 }, { 17365, 10, -4 }, { 34685, 10, -4 }, { -7161, 10, -4 }, { -38808, 10, -4 }, { -27052, 10, -4 }, { 34685, 10, -4 }, { -15782, 10, -4 }, { 26638, 10, -4 }, { 44, 10, -4 }, { -1001, 10, -4 }, { 8705, 10, -4 }, { -10782, 10, -4 }, { -1485, 10, -3 }, { 8705, 10, -4 }, { 17365, 10, -4 }, { 17365, 10, -4 }, { -24795, 10, -4 }, { -8972, 10, -4 }, { 26025, 10, -4 }, { 26025, 10, -4 }, { -13039, 10, -4 }, { -28862, 10, -4 }, { -22984, 10, -4 }, { 26025, 10, -4 }, { 26025, 10, -4 }, { 43346, 10, -4 }, { 34685, 10, -4 }, { 34685, 10, -4 }, { 2784, 10, -4 }, { -44685, 10, -4 }, { 34685, 10, -4 }, { -36997, 10, -4 }, { 43346, 10, -4 }, { 26025, 10, -4 }, { 43346, 10, -4 }, { 26025, 10, -4 }, { 39685, 10, -4 }, { 29685, 10, -4 }, { 44685, 10, -4 }, { 24685, 10, -4 }, { 39685, 10, -4 }, { 29685, 10, -4 }, { 5244, 10, -4 }, { -353, 10, -4 }, { 5199, 10, -4 }, { 3335, 10, -4 }, { 17365, 10, -4 }, { -28439, 10, -4 }, { -2806, 10, -4 }, { 31394, 10, -4 }, { 28146, 10, -4 }, { 32131, 10, -4 }, { 23905, 10, -4 }, { 19919, 10, -4 }, { 40246, 10, -4 }, { 48715, 10, -4 }, { 46446, 10, -4 }, { 3432, 10, -4 }, { 895, 10, -3 }, { 2136, 10, -4 }, { -3967, 10, -3 }, { -4833, 10, -3 }, { -49701, 10, -4 }, { -37645, 10, -4 }, { -43163, 10, -4 }, { -36349, 10, -4 }, { 48715, 10, -4 }, { 20656, 10, -4 }, { 48715, 10, -4 }, { 20656, 10, -4 }, { 50885, 10, -4 }, { 18485, 10, -4 }, { 42785, 10, -4 }, { 26585, 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, 10, 10, 11, 13, 13, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24, 29, 29, 30, 30, 35, 36, 39, 39, 40, 41, 42, 43 }, aid2 { 33, 39, 33, 40, 13, 16, 17, 19, 20, 18, 21, 22, 24, 23, 22, 25, 25, 35, 36, 37, 38, 37, 38, 40, 41, 42, 43, 44, 44 } } } } } }, 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 { 906, 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 10 }, { 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 12 }, { 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 '00000371F07F38004000000000000000000000000001620000003060 C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE807D0F0FE0E20000108000041004000021000 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)phenoxy]ethoxy]-4-methox y-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)phenoxy]ethoxy]-4-methox yphenyl]-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)phenoxy]ethoxy]-4-methox yphenyl]-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)phenoxy]ethoxy]-4-methox yphenyl]-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)phenoxy]ethoxy]-4-methox y-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)phenoxy]ethoxy]-4-methox y-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/C34H32N2O7S/c1-37-27-14-11-22(28-20-26(36-43-28)2 3-18-30(38-2)33(40-4)31(19-23)39-3)17-29(27)42-16-15-41-24-12-9-21(10-13-24)34 -35-25-7-5-6-8-32(25)44-34/h5-14,17-19,28H,15-16,20H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHTWFRWOZRGUFA-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 { 7, 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 "612.19302254" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H32N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "612.7" }, { 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" }, { 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" }, { 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 { 118, 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 "612.19302254" } }, count { heavy-atom 44, 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 } } }