PC-Compounds ::= { { id { id cid 1275895 }, 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 }, element { i, br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 21, 24, 16, 25, 10, 13, 20, 40, 8, 10, 11, 13, 28, 10, 12, 13, 18, 19, 14, 27, 15, 17, 16, 29, 20, 21, 30, 22, 31, 23, 32, 21, 24, 33, 24, 34, 26, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 13, right 12, rtop 14, rbottom 27, 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 }, conformers { { x { { 71962, 10, -4 }, { 118909, 10, -4 }, { 3732, 10, -3 }, { 74516, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 89073, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 93141, 10, -4 }, { 94951, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 103086, 10, -4 }, { 104896, 10, -4 }, { 108964, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 7665, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 89496, 10, -4 }, { 92429, 10, -4 }, { 105608, 10, -4 }, { 108541, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 6001, 10, -3 } }, y { { -19794, 10, -4 }, { 14389, 10, -4 }, { -19794, 10, -4 }, { 1357, 10, -4 }, { 31842, 10, -4 }, { -29794, 10, -4 }, { 1857, 10, -3 }, { 2723, 10, -3 }, { 15206, 10, -4 }, { 11138, 10, -4 }, { 17525, 10, -4 }, { 10206, 10, -4 }, { 25151, 10, -4 }, { 206, 10, -4 }, { -4794, 10, -4 }, { -14794, 10, -4 }, { -4794, 10, -4 }, { 8389, 10, -4 }, { 25615, 10, -4 }, { -19794, 10, -4 }, { -14794, 10, -4 }, { 7344, 10, -4 }, { 2457, 10, -3 }, { 15434, 10, -4 }, { -14794, 10, -4 }, { -19794, 10, -4 }, { 13306, 10, -4 }, { 32894, 10, -4 }, { -1694, 10, -4 }, { -1694, 10, -4 }, { 3373, 10, -4 }, { 31279, 10, -4 }, { 168, 10, -3 }, { 29585, 10, -4 }, { -10045, 10, -4 }, { -10045, 10, -4 }, { -14425, 10, -4 }, { -22894, 10, -4 }, { -25164, 10, -4 }, { -32894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 18, 19, 15, 17, 16, 20, 21, 22, 23, 21, 24, 24 } } } } } }, 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 { 58, 10, 1 } }, { 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 4 }, { 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 2 }, { 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 4 }, { 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 '00000371C07B38000012000000000000000000000001600000003060 00000000000000014000001E0078080001AC0CA3980232C682620600880225525000820C002122 041AA80106ECE80D262ACEF19B86782BE4C411CBFB9790C0100E20002100000040004000420000 008000000000000000'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 "(4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodo-pheny l)methylene]pyrazolidine-3,5-dione" }, { 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 "(4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl )methylidene]pyrazolidine-3,5-dione" }, { 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 "(4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iod ophenyl)methylidene]pyrazolidine-3,5-dione" }, { 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 "(4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl )methylidene]pyrazolidine-3,5-dione" }, { 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 "(4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-5-iodanyl-4-oxidanyl-p henyl)methylidene]pyrazolidine-3,5-dione" }, { 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 "(4Z)-1-(4-bromophenyl)-4-(3-ethoxy-4-hydroxy-5-iodo-benzyl idene)pyrazolidine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14BrIN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7- 13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)/b13-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUEHWHYYCGCTCY-QPEQYQDCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "527.91817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14BrIN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.1" }, { 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(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O" }, { 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(=CC(=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)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 { 789, 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 "527.91817" } }, 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 } } }