PC-Compounds ::= { { id { id cid 69584561 }, 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 }, element { s, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 41, 42, 42, 42, 43, 43 }, aid2 { 29, 33, 26, 34, 27, 40, 40, 31, 33, 7, 8, 44, 45, 9, 46, 47, 10, 48, 49, 11, 50, 51, 12, 52, 53, 13, 54, 55, 14, 56, 57, 15, 58, 59, 16, 17, 60, 61, 62, 22, 63, 23, 64, 19, 21, 65, 66, 24, 67, 68, 22, 23, 25, 26, 69, 70, 73, 74, 27, 71, 72, 28, 30, 75, 76, 77, 78, 29, 79, 31, 32, 80, 32, 81, 35, 36, 37, 38, 39, 38, 82, 39, 83, 84, 85, 41, 42, 43, 86, 87, 88, 89, 90 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 150706, 10, -4 }, { 196542, 10, -4 }, { 246542, 10, -4 }, { 261542, 10, -4 }, { 150706, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 216542, 10, -4 }, { 226542, 10, -4 }, { 115263, 10, -4 }, { 211542, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 231542, 10, -4 }, { 123923, 10, -4 }, { 201542, 10, -4 }, { 241542, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 156542, 10, -4 }, { 186542, 10, -4 }, { 166542, 10, -4 }, { 181542, 10, -4 }, { 181542, 10, -4 }, { 171542, 10, -4 }, { 171542, 10, -4 }, { 256542, 10, -4 }, { 261542, 10, -4 }, { 271542, 10, -4 }, { 256542, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 210716, 10, -4 }, { 217618, 10, -4 }, { 232368, 10, -4 }, { 225465, 10, -4 }, { 217368, 10, -4 }, { 210465, 10, -4 }, { 225716, 10, -4 }, { 232618, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 195716, 10, -4 }, { 202618, 10, -4 }, { 247368, 10, -4 }, { 240465, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 184642, 10, -4 }, { 184642, 10, -4 }, { 168442, 10, -4 }, { 168442, 10, -4 }, { 271542, 10, -4 }, { 277742, 10, -4 }, { 271542, 10, -4 }, { 250342, 10, -4 }, { 259642, 10, -4 } }, y { { 21528, 10, -4 }, { 13481, 10, -4 }, { -2116, 10, -3 }, { -125, 10, -2 }, { 5433, 10, -4 }, { 33481, 10, -4 }, { 38481, 10, -4 }, { 38481, 10, -4 }, { 33481, 10, -4 }, { 33481, 10, -4 }, { 38481, 10, -4 }, { 38481, 10, -4 }, { 33481, 10, -4 }, { 33481, 10, -4 }, { 38481, 10, -4 }, { 23481, 10, -4 }, { 38481, 10, -4 }, { -384, 10, -3 }, { -384, 10, -3 }, { 23481, 10, -4 }, { 4821, 10, -4 }, { 18481, 10, -4 }, { 33481, 10, -4 }, { -125, 10, -2 }, { 18481, 10, -4 }, { 4821, 10, -4 }, { -125, 10, -2 }, { 23481, 10, -4 }, { 18481, 10, -4 }, { 8481, 10, -4 }, { 8481, 10, -4 }, { 3481, 10, -4 }, { 13481, 10, -4 }, { 13481, 10, -4 }, { 13481, 10, -4 }, { 22141, 10, -4 }, { 4821, 10, -4 }, { 22141, 10, -4 }, { 4821, 10, -4 }, { -2116, 10, -3 }, { -2982, 10, -3 }, { -2982, 10, -3 }, { -38481, 10, -4 }, { 28731, 10, -4 }, { 28731, 10, -4 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 28731, 10, -4 }, { 28731, 10, -4 }, { 28731, 10, -4 }, { 28731, 10, -4 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 4323, 10, -3 }, { 28731, 10, -4 }, { 28731, 10, -4 }, { 4385, 10, -3 }, { 41581, 10, -4 }, { 33111, 10, -4 }, { 20381, 10, -4 }, { 44681, 10, -4 }, { -596, 10, -3 }, { -9946, 10, -4 }, { -1719, 10, -4 }, { 2266, 10, -4 }, { 6941, 10, -4 }, { 10926, 10, -4 }, { -1462, 10, -3 }, { -18606, 10, -4 }, { 12281, 10, -4 }, { 36581, 10, -4 }, { 27, 10, -2 }, { -1285, 10, -4 }, { -1038, 10, -3 }, { -6394, 10, -4 }, { 29681, 10, -4 }, { 5381, 10, -4 }, { -2719, 10, -4 }, { 2751, 10, -3 }, { -549, 10, -4 }, { 2751, 10, -3 }, { -549, 10, -4 }, { -3602, 10, -3 }, { -2982, 10, -3 }, { -2362, 10, -3 }, { -38481, 10, -4 }, { -4385, 10, -3 } }, style { annotation { 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, 5, 5, 14, 14, 16, 17, 20, 20, 25, 25, 28, 29, 30, 31, 34, 34, 35, 35, 36, 37 }, aid2 { 29, 33, 31, 33, 16, 17, 22, 23, 22, 23, 28, 30, 29, 31, 32, 32, 36, 37, 38, 39, 38, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 788, 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 5 }, { 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 20 }, { 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 '00000371F07E30004000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A 3848983D366CD80C26A2E4B19B863828E4C011E8E88790D0C20EE800008000000100D000010000 000200000000000000'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 "6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexy l 2-methylprop-2-enoate" }, { 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 "2-methyl-2-propenoic acid 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl ester" }, { 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 "6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexy l 2-methylprop-2-enoate" }, { 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 "6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexy l 2-methylprop-2-enoate" }, { 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 "6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexy l 2-methylprop-2-enoate" }, { 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 "2-methylacrylic acid 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C38H47NO3S/c1-4-5-6-7-8-9-12-15-30-16-18-31(19-17 -30)33-22-25-35-36(28-33)43-37(39-35)32-20-23-34(24-21-32)41-26-13-10-11-14-27 -42-38(40)29(2)3/h16-25,28H,2,4-15,26-27H2,1,3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OGLYSUMRKHVYAK-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 { 125, 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 "597.32766553" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H47NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCC1=CC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC CCCCCOC(=O)C(=C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCC1=CC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC CCCCCOC(=O)C(=C)C" }, { 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 { 767, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.32766553" } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }