PC-Compounds ::= { { id { id cid 28134378 }, 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 }, element { s, s, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 14, 15, 11, 29, 9, 18, 13, 31, 32, 32, 14, 16, 10, 12, 17, 10, 13, 33, 12, 14, 34, 19, 16, 21, 22, 19, 35, 20, 36, 37, 38, 23, 24, 25, 39, 26, 40, 27, 41, 28, 42, 26, 43, 44, 30, 45, 30, 46, 32, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 14, right 12, rtop 8, rbottom 34, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 67619, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 110719, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 } }, y { { 21038, 10, -4 }, { 21651, 10, -4 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 47631, 10, -4 }, { 38971, 10, -4 }, { 4943, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { 1299, 10, -3 }, { -30311, 10, -4 }, { 2299, 10, -3 }, { 299, 10, -3 }, { -38971, 10, -4 }, { -30311, 10, -4 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -47631, 10, -4 }, { -38971, 10, -4 }, { 30311, 10, -4 }, { -47631, 10, -4 }, { 1299, 10, -3 }, { 38971, 10, -4 }, { -9699, 10, -4 }, { -1039, 10, -4 }, { 1836, 10, -3 }, { -17665, 10, -4 }, { -25636, 10, -4 }, { 1836, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { -38971, 10, -4 }, { -24942, 10, -4 }, { 2109, 10, -3 }, { 489, 10, -3 }, { -53001, 10, -4 }, { -38971, 10, -4 }, { 34296, 10, -4 }, { 26326, 10, -4 }, { -53001, 10, -4 }, { 989, 10, -3 }, { 1836, 10, -3 }, { 1609, 10, -3 } }, style { annotation { 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, 7, 7, 8, 8, 9, 9, 13, 15, 15, 16, 17, 20, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 14, 15, 14, 16, 10, 17, 10, 13, 19, 16, 21, 22, 19, 23, 24, 25, 26, 27, 28, 26, 30, 30 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 634, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8 }, { 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 '00000371E07A38006000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0CA5DE02B2CFB2081408AC0324F24C0083F8A0612A 3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0300E20000100000041004000020000 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-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-benzyloxy-4-methoxy- phenyl)vinyl]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-methoxy-3-phenylmet hoxyphenyl)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-methoxy-3-phe nylmethoxyphenyl)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-methoxy-3-phenylmeth oxyphenyl)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-methoxy-3-phenylmeth oxy-phenyl)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-(3-benzoxy-4-methoxy-p henyl)vinyl]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/C25H21NO4S2/c1-29-20-12-11-18(13-21(20)30-15-17-7 -3-2-4-8-17)14-23(31-16-24(27)28)25-26-19-9-5-6-10-22(19)32-25/h2-14H,15-16H2, 1H3,(H,27,28)/p-1/b23-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RINVARXYLQDQEL-UCQKPKSFSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 67, 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 "462.08337547" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20NO4S2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.6" }, { 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=C(C2=NC3=CC=CC=C3S2)SCC(=O)[O-])OCC4=CC= CC=C4" }, { 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=C(/C2=NC3=CC=CC=C3S2)\SCC(=O)[O-])OCC4= CC=CC=C4" }, { 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 { 125, 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 "462.08337547" } }, count { heavy-atom 32, 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 } } }