PC-Compounds ::= { { id { id cid 68297540 }, 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 }, 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, 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, 18, 18, 19, 20, 21, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 48 }, aid2 { 38, 42, 10, 12, 19, 23, 20, 34, 29, 31, 27, 39, 28, 40, 30, 41, 32, 48, 15, 38, 43, 13, 14, 49, 15, 50, 51, 17, 18, 16, 24, 25, 19, 52, 22, 53, 20, 22, 23, 26, 54, 55, 56, 57, 58, 28, 59, 27, 60, 29, 61, 62, 30, 30, 63, 64, 32, 35, 36, 36, 37, 38, 65, 66, 67, 37, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 43, 44, 45, 46, 80, 47, 81, 47, 82, 83, 84, 85, 86 }, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, 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 49, 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 }, conformers { { x { { 46783, 10, -4 }, { 153551, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 204094, 10, -4 }, { 190005, 10, -4 }, { 206185, 10, -4 }, { 82619, 10, -4 }, { 160983, 10, -4 }, { 46783, 10, -4 }, { 157619, 10, -4 }, { 167564, 10, -4 }, { 152619, 10, -4 }, { 169643, 10, -4 }, { 178779, 10, -4 }, { 142619, 10, -4 }, { 157619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 112619, 10, -4 }, { 152619, 10, -4 }, { 122619, 10, -4 }, { 179824, 10, -4 }, { 186869, 10, -4 }, { 107619, 10, -4 }, { 196004, 10, -4 }, { 188959, 10, -4 }, { 97619, 10, -4 }, { 19705, 10, -3 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 142619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 203049, 10, -4 }, { 181914, 10, -4 }, { 20723, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 160996, 10, -4 }, { 17373, 10, -3 }, { 167564, 10, -4 }, { 139519, 10, -4 }, { 163819, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 155719, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 174808, 10, -4 }, { 186221, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 147988, 10, -4 }, { 145719, 10, -4 }, { 137249, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 209215, 10, -4 }, { 202401, 10, -4 }, { 196883, 10, -4 }, { 17827, 10, -3 }, { 176899, 10, -4 }, { 185559, 10, -4 }, { 201064, 10, -4 }, { 207878, 10, -4 }, { 213396, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 } }, y { { 39072, 10, -4 }, { -21412, 10, -4 }, { 5044, 10, -4 }, { 22365, 10, -4 }, { 31025, 10, -4 }, { -19482, 10, -4 }, { -51128, 10, -4 }, { -39372, 10, -4 }, { 48346, 10, -4 }, { -28103, 10, -4 }, { 22978, 10, -4 }, { -12276, 10, -4 }, { -13321, 10, -4 }, { -3616, 10, -4 }, { -23103, 10, -4 }, { -2717, 10, -3 }, { -3616, 10, -4 }, { 5044, 10, -4 }, { 5044, 10, -4 }, { 13705, 10, -4 }, { 13705, 10, -4 }, { 13705, 10, -4 }, { 13705, 10, -4 }, { -37116, 10, -4 }, { -21292, 10, -4 }, { 22365, 10, -4 }, { -2536, 10, -3 }, { -41183, 10, -4 }, { 22365, 10, -4 }, { -35305, 10, -4 }, { 31025, 10, -4 }, { 39685, 10, -4 }, { 31025, 10, -4 }, { 31025, 10, -4 }, { 22365, 10, -4 }, { 39685, 10, -4 }, { 22365, 10, -4 }, { 31025, 10, -4 }, { -9537, 10, -4 }, { -57006, 10, -4 }, { -49318, 10, -4 }, { 36025, 10, -4 }, { 26025, 10, -4 }, { 41025, 10, -4 }, { 21025, 10, -4 }, { 36025, 10, -4 }, { 26025, 10, -4 }, { 57006, 10, -4 }, { -7076, 10, -4 }, { -12673, 10, -4 }, { -7121, 10, -4 }, { -8985, 10, -4 }, { 5044, 10, -4 }, { 11584, 10, -4 }, { 7599, 10, -4 }, { 19074, 10, -4 }, { 15825, 10, -4 }, { 1981, 10, -3 }, { -4076, 10, -3 }, { -15126, 10, -4 }, { 24485, 10, -4 }, { 28471, 10, -4 }, { 20244, 10, -4 }, { 16259, 10, -4 }, { 27925, 10, -4 }, { 36394, 10, -4 }, { 34125, 10, -4 }, { 16996, 10, -4 }, { 45055, 10, -4 }, { 16996, 10, -4 }, { -8889, 10, -4 }, { -3371, 10, -4 }, { -10185, 10, -4 }, { -5199, 10, -3 }, { -6065, 10, -3 }, { -62022, 10, -4 }, { -49966, 10, -4 }, { -55484, 10, -4 }, { -4867, 10, -3 }, { 47225, 10, -4 }, { 14825, 10, -4 }, { 39125, 10, -4 }, { 22925, 10, -4 }, { 60106, 10, -4 }, { 62375, 10, -4 }, { 53906, 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, 24, 25, 27, 28, 31, 31, 32, 33, 33, 35, 42, 42, 43, 44, 45, 46 }, aid2 { 38, 42, 38, 43, 14, 17, 18, 24, 25, 19, 22, 20, 22, 28, 27, 30, 30, 32, 35, 36, 36, 37, 37, 43, 44, 45, 46, 47, 47 } } } } } }, 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 { 994, 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 15 }, { 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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butox 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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy ]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy ]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy ]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butox 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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butox 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/C37H38N2O8S/c1-40-28-14-12-23(30-22-27(39-47-30)2 5-20-33(42-3)36(44-5)34(21-25)43-4)18-32(28)46-17-9-8-16-45-29-15-13-24(19-31( 29)41-2)37-38-26-10-6-7-11-35(26)48-37/h6-7,10-15,18-21,30H,8-9,16-17,22H2,1-5 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLBOQOZJWONTJB-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 { 76, 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 "670.23488735" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H38N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.8" }, { 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)OCCCCOC4 =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)OCCCCOC4 =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 "670.23488735" } }, count { heavy-atom 48, 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 } } }