PC-Compounds ::= { { id { id cid 51561722 }, 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 { br, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 10, 13, 18, 25, 16, 27, 24, 24, 10, 14, 10, 11, 12, 11, 15, 17, 28, 24, 29, 30, 14, 20, 21, 16, 31, 18, 19, 32, 19, 22, 33, 23, 34, 23, 35, 36, 26, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 11, rtop 28, rbottom 9, parity opposite, 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 { { 97619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 } }, y { { 1299, 10, -3 }, { 12377, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -3717, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 21651, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -30311, 10, -4 }, { -9699, 10, -4 }, { 9005, 10, -4 }, { 16976, 10, -4 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { -1919, 10, -3 }, { -1299, 10, -3 }, { -679, 10, -3 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 9, 9, 13, 13, 14, 15, 16, 17, 18, 20, 21, 22 }, aid2 { 10, 13, 10, 14, 15, 17, 14, 20, 21, 16, 18, 19, 19, 22, 23, 23 } } } } } }, 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 { 541, 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 '00000371E07A38004010000000000000000000000001600000003060 0000000000005801F400001E0440000001AC0CA1DE0232CFB2081408AC0324F24C0083F8A0612A 3C48983D36ECB80D26B2E4B19B86382AE4C011EAEA17B4C0100E20000110800045004000022100 008A00000000000000'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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methox y-phenyl)but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methox yphenyl)-3-butenoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5 -methoxyphenyl)but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methox yphenyl)but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromanyl-4-ethoxy-5-met hoxy-phenyl)but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methox y-phenyl)but-3-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18BrNO4S/c1-3-26-19-14(21)9-12(10-16(19)25-2) 8-13(11-18(23)24)20-22-15-6-4-5-7-17(15)27-20/h4-10H,3,11H2,1-2H3,(H,23,24)/p- 1/b13-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RJVLGOMIKGMSGG-MDWZMJQESA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "446.00617" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17BrNO4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1Br)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1Br)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)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 { 997, 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 "446.00617" } }, count { heavy-atom 27, 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 } } }