PC-Compounds ::= { { id { id cid 68297351 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 12, 20, 11, 15, 16, 17, 13, 39, 25, 40, 32, 41, 33, 42, 34, 43, 12, 21, 12, 14, 18, 13, 22, 14, 44, 16, 45, 46, 47, 48, 23, 25, 22, 49, 23, 26, 27, 21, 35, 36, 50, 51, 28, 30, 31, 29, 28, 52, 29, 53, 54, 55, 33, 56, 32, 57, 34, 34, 37, 58, 38, 59, 38, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 26, ltop 19, lbottom 52, right 28, rtop 24, rbottom 54, parity any, type planar } }, 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 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 82619, 10, -4 }, { 122619, 10, -4 }, { 182619, 10, -4 }, { 152619, 10, -4 }, { 172619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 67619, 10, -4 }, { 137619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 157619, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 137619, 10, -4 }, { 152619, 10, -4 }, { 167619, 10, -4 }, { 172619, 10, -4 }, { 157619, 10, -4 }, { 167619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 187619, 10, -4 }, { 142619, 10, -4 }, { 182619, 10, -4 }, { 64519, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 124519, 10, -4 }, { 139519, 10, -4 }, { 148819, 10, -4 }, { 155719, 10, -4 }, { 140719, 10, -4 }, { 146419, 10, -4 }, { 170719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 }, { 182249, 10, -4 }, { 190719, 10, -4 }, { 192988, 10, -4 }, { 142619, 10, -4 }, { 136419, 10, -4 }, { 142619, 10, -4 }, { 182619, 10, -4 }, { 188819, 10, -4 }, { 182619, 10, -4 } }, y { { 12377, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 21651, 10, -4 }, { -30311, 10, -4 }, { 21651, 10, -4 }, { 38971, 10, -4 }, { 38971, 10, -4 }, { -3717, 10, -4 }, { 433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -21651, 10, -4 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 30311, 10, -4 }, { -38971, 10, -4 }, { 1299, 10, -3 }, { 38971, 10, -4 }, { 38971, 10, -4 }, { 1836, 10, -3 }, { -6451, 10, -4 }, { -10436, 10, -4 }, { -221, 10, -3 }, { 1776, 10, -4 }, { -9699, 10, -4 }, { -9699, 10, -4 }, { 1039, 10, -4 }, { 9699, 10, -4 }, { -1299, 10, -3 }, { -1039, 10, -4 }, { -2702, 10, -3 }, { 21651, 10, -4 }, { 7621, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { 33411, 10, -4 }, { 3568, 10, -3 }, { 27211, 10, -4 }, { -42071, 10, -4 }, { -4434, 10, -3 }, { -35871, 10, -4 }, { 989, 10, -3 }, { 7621, 10, -4 }, { 1609, 10, -3 }, { 45171, 10, -4 }, { 38971, 10, -4 }, { 32771, 10, -4 }, { 32771, 10, -4 }, { 38971, 10, -4 }, { 45171, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 10, 11, 11, 13, 17, 17, 18, 19, 19, 20, 20, 21, 24, 24, 25, 26, 27, 30, 31, 32, 33, 35, 36, 37 }, aid2 { 12, 20, 12, 21, 14, 18, 13, 22, 14, 23, 25, 22, 23, 27, 21, 35, 36, 30, 31, 29, 28, 29, 33, 32, 34, 34, 37, 38, 38 } } } } } }, 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 { 836, 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 9 }, { 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 '00000371F07E38004000000000000000000000000001600000003060 C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE807B0F01E0E20000108000041004000021000 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 "2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) vinyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { 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-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { 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 "2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { 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 "2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { 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 "2-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { 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-[3-methoxy-4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) vinyl]phenoxy]ethoxy]phenyl]-1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H33NO7S/c1-36-26-14-12-22(10-11-23-19-30(38-3) 33(40-5)31(20-23)39-4)18-29(26)42-17-16-41-27-15-13-24(21-28(27)37-2)34-35-25- 8-6-7-9-32(25)43-34/h6-15,18-21H,16-17H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFQDUHMPAHDOIS-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 { 78, 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 "599.19777357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H33NO7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "599.7" }, { 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)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=C(C=C(C= C3)C4=NC5=CC=CC=C5S4)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)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=C(C=C(C= C3)C4=NC5=CC=CC=C5S4)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 { 106, 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 "599.19777357" } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }