PC-Compounds ::= { { id { id cid 69584419 }, 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 }, element { s, o, o, 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, 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, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32 }, aid2 { 20, 21, 12, 14, 13, 23, 15, 29, 16, 30, 23, 20, 22, 9, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 15, 16, 18, 19, 18, 19, 20, 45, 46, 22, 24, 25, 28, 26, 47, 27, 48, 27, 49, 50, 31, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 142619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 157619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 152619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 157619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 167619, 10, -4 }, { 152619, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 }, { 146419, 10, -4 }, { 155719, 10, -4 } }, y { { 21038, 10, -4 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { 30311, 10, -4 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 4943, 10, -4 }, { -433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -21651, 10, -4 }, { 2299, 10, -3 }, { 299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -30311, 10, -4 }, { 38971, 10, -4 }, { -1299, 10, -3 }, { -30311, 10, -4 }, { -38971, 10, -4 }, { -6451, 10, -4 }, { -10436, 10, -4 }, { -221, 10, -3 }, { 1776, 10, -4 }, { 6451, 10, -4 }, { 10436, 10, -4 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { 221, 10, -3 }, { -1776, 10, -4 }, { -1087, 10, -3 }, { -6885, 10, -4 }, { 2702, 10, -3 }, { -1039, 10, -4 }, { 2919, 10, -3 }, { -321, 10, -3 }, { 2109, 10, -3 }, { 489, 10, -3 }, { 42071, 10, -4 }, { 4434, 10, -3 }, { 35871, 10, -4 }, { -989, 10, -3 }, { -1836, 10, -3 }, { -1609, 10, -3 }, { -36511, 10, -4 }, { -30311, 10, -4 }, { -24111, 10, -4 }, { -38971, 10, -4 }, { -4434, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 14, 14, 15, 16, 17, 17, 21, 21, 22, 24, 25, 26 }, aid2 { 20, 21, 20, 22, 15, 16, 18, 19, 18, 19, 22, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 589, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A 3848983D36ECD80D27A2E4B19B86382AE5C015EAE887B0F01E0E20000108000041004000021000 008200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 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 "2021.10.14" }, value sval "2-methyl-2-propenoic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 2-methylprop-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methylacrylic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29NO5S/c1-17(2)25(27)31-14-10-6-5-9-13-30-23- 20(28-3)15-18(16-21(23)29-4)24-26-19-11-7-8-12-22(19)32-24/h7-8,11-12,15-16H,1 ,5-6,9-10,13-14H2,2-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HFVGNIHOFIJLJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.17664420" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 951, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.17664420" } }, count { heavy-atom 32, 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 } } }