PC-Compounds ::= { { id { id cid 68297370 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 18, 24, 11, 13, 12, 15, 16, 40, 23, 41, 35, 42, 36, 43, 37, 44, 18, 25, 11, 12, 45, 46, 47, 48, 49, 50, 16, 19, 17, 18, 20, 22, 23, 17, 51, 20, 52, 53, 22, 26, 29, 54, 28, 25, 33, 34, 28, 55, 30, 31, 32, 56, 30, 57, 58, 36, 59, 35, 60, 38, 61, 39, 62, 37, 37, 39, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, double, 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 } }, stereo { planar { left 29, ltop 21, lbottom 57, right 30, rtop 27, rbottom 58, 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, 77, 78, 79 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 142619, 10, -4 }, { 97619, 10, -4 }, { 127619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 127619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 137619, 10, -4 }, { 122619, 10, -4 }, { 142619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 152619, 10, -4 }, { 92619, 10, -4 }, { 137619, 10, -4 }, { 112619, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 116419, 10, -4 }, { 140719, 10, -4 }, { 148819, 10, -4 }, { 116419, 10, -4 }, { 133819, 10, -4 }, { 133819, 10, -4 }, { 109519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 152619, 10, -4 }, { 158819, 10, -4 }, { 152619, 10, -4 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 } }, y { { 47018, 10, -4 }, { 38971, 10, -4 }, { 21651, 10, -4 }, { 56292, 10, -4 }, { 21651, 10, -4 }, { -38971, 10, -4 }, { -56292, 10, -4 }, { -56292, 10, -4 }, { 30924, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { 38971, 10, -4 }, { 38971, 10, -4 }, { 1299, 10, -3 }, { 47631, 10, -4 }, { 47631, 10, -4 }, { 38971, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 43971, 10, -4 }, { 33971, 10, -4 }, { -433, 10, -3 }, { -30311, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -38971, 10, -4 }, { -30311, 10, -4 }, { 48971, 10, -4 }, { 28971, 10, -4 }, { -38971, 10, -4 }, { -47631, 10, -4 }, { -47631, 10, -4 }, { 43971, 10, -4 }, { 33971, 10, -4 }, { 64952, 10, -4 }, { 21651, 10, -4 }, { -30311, 10, -4 }, { -56292, 10, -4 }, { -64952, 10, -4 }, { 32431, 10, -4 }, { 36417, 10, -4 }, { 2819, 10, -3 }, { 24205, 10, -4 }, { 1953, 10, -3 }, { 15545, 10, -4 }, { 53001, 10, -4 }, { 24942, 10, -4 }, { 24942, 10, -4 }, { 433, 10, -3 }, { -9699, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -38971, 10, -4 }, { -24942, 10, -4 }, { 55171, 10, -4 }, { 22771, 10, -4 }, { 47071, 10, -4 }, { 30871, 10, -4 }, { 68052, 10, -4 }, { 70321, 10, -4 }, { 61852, 10, -4 }, { 15451, 10, -4 }, { 21651, 10, -4 }, { 27851, 10, -4 }, { -27211, 10, -4 }, { -24942, 10, -4 }, { -33411, 10, -4 }, { -62492, 10, -4 }, { -56292, 10, -4 }, { -50092, 10, -4 }, { -68052, 10, -4 }, { -70321, 10, -4 }, { -61852, 10, -4 } }, style { annotation { aromatic, 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 }, aid1 { 1, 1, 9, 9, 13, 13, 14, 14, 15, 15, 16, 19, 21, 21, 23, 24, 24, 25, 26, 27, 27, 29, 31, 32, 33, 34, 35, 36, 38 }, aid2 { 18, 24, 18, 25, 16, 19, 17, 20, 22, 23, 17, 20, 22, 26, 28, 25, 33, 34, 28, 31, 32, 30, 36, 35, 38, 39, 37, 37, 39 } } } } } }, 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 { 851, 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 14 }, { 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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) vinyl]phenoxy]propoxy]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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]propoxy]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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]propoxy]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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]propoxy]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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) ethenyl]phenoxy]propoxy]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-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl) vinyl]phenoxy]propoxy]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/C35H35NO7S/c1-37-27-15-13-23(11-12-24-20-31(39-3) 34(41-5)32(21-24)40-4)19-30(27)43-18-8-17-42-28-16-14-25(22-29(28)38-2)35-36-2 6-9-6-7-10-33(26)44-35/h6-7,9-16,19-22H,8,17-18H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FUFPQVMDNPPIKR-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 { 82, 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 "613.21342363" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H35NO7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "613.7" }, { 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)OCCCOC3=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)OCCCOC3=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 "613.21342363" } }, count { heavy-atom 44, 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 } } }