PC-Compounds ::= { { id { id cid 6016296 }, 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 }, element { br, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 10, 17, 25, 18, 26, 14, 21, 35, 8, 10, 12, 14, 28, 10, 13, 14, 13, 15, 16, 19, 20, 27, 18, 29, 17, 30, 21, 21, 22, 31, 23, 32, 24, 24, 33, 34, 36, 37, 38, 39, 40, 41 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 14, right 13, rtop 27, rbottom 11, 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 }, conformers { { x { { 93493, 10, -4 }, { 48255, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 65856, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 45981, 10, -4 }, { 63776, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 45981, 10, -4 }, { 83548, 10, -4 }, { 67725, 10, -4 }, { 7767, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 76634, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 83125, 10, -4 }, { 57491, 10, -4 }, { 6408, 10, -3 }, { 80192, 10, -4 }, { 40611, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 3672, 10, -3 }, { 20971, 10, -4 }, { -30665, 10, -4 }, { -30665, 10, -4 }, { -9514, 10, -4 }, { -40665, 10, -4 }, { 16359, 10, -4 }, { 7699, 10, -4 }, { 4335, 10, -4 }, { 1428, 10, -3 }, { -10665, 10, -4 }, { 25494, 10, -4 }, { -665, 10, -4 }, { 267, 10, -4 }, { -15665, 10, -4 }, { -15665, 10, -4 }, { -25665, 10, -4 }, { -25665, 10, -4 }, { 2654, 10, -3 }, { 33585, 10, -4 }, { -30665, 10, -4 }, { 35675, 10, -4 }, { 4272, 10, -3 }, { 43765, 10, -4 }, { -25665, 10, -4 }, { -25665, 10, -4 }, { 2435, 10, -4 }, { 7051, 10, -4 }, { -12565, 10, -4 }, { -12565, 10, -4 }, { 21524, 10, -4 }, { 32936, 10, -4 }, { 47736, 10, -4 }, { 49429, 10, -4 }, { -43765, 10, -4 }, { -31035, 10, -4 }, { -22565, 10, -4 }, { -20296, 10, -4 }, { -20296, 10, -4 }, { -22565, 10, -4 }, { -31035, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 15, 16, 19, 20, 18, 17, 21, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 57, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07B38000010000000000000000000000001600000003060 00000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122 041AA80106ECE80D272ACEF19B84702B65C415CBFB9790E01C0E20000108010040004000021002 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl) 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 "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)m ethylidene]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyp henyl)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 "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)m ethylidene]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl )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 "2021.10.14" }, value sval "(4E)-1-(3-bromophenyl)-4-(4-hydroxy-3,5-dimethoxy-benzylid ene)pyrazolidine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H15BrN2O5/c1-25-14-7-10(8-15(26-2)16(14)22)6-1 3-17(23)20-21(18(13)24)12-5-3-4-11(19)9-12/h3-9,22H,1-2H3,(H,20,23)/b13-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UZRAXGRVKAVYBW-AWNIVKPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.01643" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15BrN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1O)OC)C=C2C(=O)NN(C2=O)C3=CC(=CC=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1O)OC)/C=C/2\C(=O)NN(C2=O)C3=CC(=CC=C3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 881, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.01643" } }, 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 } } }