PC-Compounds ::= { { id { id cid 68352943 }, 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 }, element { s, 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, 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, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 27, 30, 17, 23, 18, 34, 19, 35, 20, 36, 21, 37, 24, 26, 27, 31, 10, 11, 42, 43, 12, 44, 45, 13, 16, 14, 15, 17, 46, 19, 47, 18, 48, 22, 49, 20, 21, 21, 22, 50, 24, 51, 52, 53, 54, 27, 28, 29, 32, 33, 32, 55, 33, 56, 31, 38, 39, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 40, 71, 41, 72, 41, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 182619, 10, -4 }, { 152619, 10, -4 }, { 122619, 10, -4 }, { 172619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 137619, 10, -4 }, { 157619, 10, -4 }, { 127619, 10, -4 }, { 152619, 10, -4 }, { 167619, 10, -4 }, { 142619, 10, -4 }, { 122619, 10, -4 }, { 172619, 10, -4 }, { 157619, 10, -4 }, { 127619, 10, -4 }, { 167619, 10, -4 }, { 137619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 187619, 10, -4 }, { 142619, 10, -4 }, { 127619, 10, -4 }, { 182619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 136793, 10, -4 }, { 143695, 10, -4 }, { 158445, 10, -4 }, { 151542, 10, -4 }, { 124519, 10, -4 }, { 146419, 10, -4 }, { 170719, 10, -4 }, { 148819, 10, -4 }, { 140719, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 192988, 10, -4 }, { 190719, 10, -4 }, { 182249, 10, -4 }, { 142619, 10, -4 }, { 136419, 10, -4 }, { 142619, 10, -4 }, { 132988, 10, -4 }, { 130719, 10, -4 }, { 122249, 10, -4 }, { 182619, 10, -4 }, { 188819, 10, -4 }, { 182619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 37688, 10, -4 }, { 1232, 10, -3 }, { -2232, 10, -3 }, { -39641, 10, -4 }, { 29641, 10, -4 }, { -39641, 10, -4 }, { 29641, 10, -4 }, { 21594, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { 20981, 10, -4 }, { -30981, 10, -4 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 29641, 10, -4 }, { 29641, 10, -4 }, { 29641, 10, -4 }, { 38301, 10, -4 }, { 20981, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 38301, 10, -4 }, { 20981, 10, -4 }, { -1366, 10, -3 }, { -39641, 10, -4 }, { 38301, 10, -4 }, { -39641, 10, -4 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -7121, 10, -4 }, { -11106, 10, -4 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { -1709, 10, -4 }, { -2232, 10, -3 }, { -8291, 10, -4 }, { 1232, 10, -3 }, { 2635, 10, -3 }, { 23101, 10, -4 }, { 27087, 10, -4 }, { 1886, 10, -3 }, { 14875, 10, -4 }, { 43671, 10, -4 }, { 15611, 10, -4 }, { 43671, 10, -4 }, { 15611, 10, -4 }, { -1676, 10, -3 }, { -8291, 10, -4 }, { -1056, 10, -3 }, { -33441, 10, -4 }, { -39641, 10, -4 }, { -45841, 10, -4 }, { 35201, 10, -4 }, { 43671, 10, -4 }, { 41401, 10, -4 }, { -45841, 10, -4 }, { -39641, 10, -4 }, { -33441, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 37741, 10, -4 }, { 21541, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 25, 25, 26, 26, 28, 29, 30, 30, 31, 38, 39, 40 }, aid2 { 27, 30, 27, 31, 13, 16, 14, 15, 17, 19, 18, 22, 20, 21, 21, 22, 28, 29, 32, 33, 32, 33, 31, 38, 39, 40, 41, 41 } } } } } }, 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 { 739, 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 8 }, { 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 3848983C36EC980D27A2E4B19B86382AE5C015EAE80790F0FE0E20000108000041004000021000 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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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-[4-[2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phen oxy]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/C33H33NO6S/c1-35-27-16-11-22(9-10-23-20-29(36-2)3 2(38-4)30(21-23)37-3)19-28(27)40-18-17-39-25-14-12-24(13-15-25)33-34-26-7-5-6- 8-31(26)41-33/h5-8,11-16,19-21H,9-10,17-18H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FCXILOPFSTZSDL-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 "571.20285895" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H33NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.7" }, { 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)CCC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=CC=C(C=C3 )C4=NC5=CC=CC=C5S4" }, { 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)CCC2=CC(=C(C(=C2)OC)OC)OC)OCCOC3=CC=C(C=C3 )C4=NC5=CC=CC=C5S4" }, { 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 { 965, 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 "571.20285895" } }, count { heavy-atom 41, 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 } } }