PC-Compounds ::= { { id { id cid 51958066 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 10, 12, 11, 25, 7, 9, 26, 26, 10, 13, 19, 20, 27, 14, 15, 16, 17, 18, 11, 14, 13, 21, 22, 28, 17, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 23, 39, 24, 40, 24, 41, 42, 26, 43, 44 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 10, right 14, rtop 8, rbottom 28, parity same, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 106419, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 102249, 10, -4 }, { 104519, 10, -4 }, { 112988, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 } }, y { { 3717, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -12377, 10, -4 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { 567, 10, -3 }, { -1433, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -21651, 10, -4 }, { -1836, 10, -3 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { -27851, 10, -4 }, { -21651, 10, -4 }, { -15451, 10, -4 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { 1187, 10, -3 }, { -2053, 10, -3 }, { 377, 10, -3 }, { -1243, 10, -3 }, { 16976, 10, -4 }, { 9005, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 12, 12, 13, 15, 16, 21, 22, 23 }, aid2 { 10, 12, 10, 13, 15, 16, 17, 18, 13, 21, 22, 17, 18, 23, 24, 24 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 498, 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 6 }, { 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 6 }, { 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 '00000371E07A30006000000000000000000000000001600000003060 0000000000005801F400001E04000000000C1CA5DE02B2CFB2081408AC0324F24C0083F8A0612A 3848983C366C980C26A2E4B19B863828E4C011E8E80790C0000E20000000000001004000000000 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 "2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-isopropoxyphenyl)vin yl]sulfanylacetate" }, { 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-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-propan-2-yloxypheny l)ethenyl]thio]acetate" }, { 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-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-propan-2-ylox yphenyl)ethenyl]sulfanylacetate" }, { 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-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-propan-2-yloxyphenyl )ethenyl]sulfanylacetate" }, { 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-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-propan-2-yloxyphenyl )ethenyl]sulfanylethanoate" }, { 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-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-isopropoxyphenyl)vi nyl]thio]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19NO3S2/c1-13(2)24-15-9-7-14(8-10-15)11-18(25 -12-19(22)23)20-21-16-5-3-4-6-17(16)26-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b 18-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOJZMPDOKDXNMW-WQRHYEAKSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.07281078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18NO3S2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)OC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)OC1=CC=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\SCC(=O)[O-]" }, { 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 { 116, 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 "384.07281078" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }