PC-Compounds ::= { { id { id cid 5742561 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 14, 11, 16, 18, 5, 6, 25, 9, 27, 7, 10, 12, 13, 11, 12, 10, 17, 23, 15, 24, 15, 26, 16, 28, 29, 30, 31, 32, 18, 19, 20, 21, 33, 22, 34, 22, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 10, right 17, rtop 19, rbottom 18, 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 }, conformers { { x { { 100583, 10, -4 }, { 100583, 10, -4 }, { 41701, 10, -4 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 65662, 10, -4 }, { 74323, 10, -4 }, { 91643, 10, -4 }, { 49836, 10, -4 }, { 56527, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 74323, 10, -4 }, { 109643, 10, -4 }, { 82983, 10, -4 }, { 109643, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 55238, 10, -4 }, { 82983, 10, -4 }, { 69225, 10, -4 }, { 68953, 10, -4 }, { 52314, 10, -4 }, { 111734, 10, -4 }, { 115752, 10, -4 }, { 82983, 10, -4 }, { 115752, 10, -4 }, { 111734, 10, -4 }, { 36534, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { -1676, 10, -4 }, { 19018, 10, -4 }, { 13578, 10, -4 }, { -11274, 10, -4 }, { -13354, 10, -4 }, { -1329, 10, -4 }, { 3671, 10, -4 }, { 3671, 10, -4 }, { -4693, 10, -4 }, { 2738, 10, -4 }, { 13671, 10, -4 }, { -1329, 10, -4 }, { 13671, 10, -4 }, { 3463, 10, -4 }, { 18671, 10, -4 }, { 13879, 10, -4 }, { -3648, 10, -4 }, { 5488, 10, -4 }, { -11738, 10, -4 }, { 6533, 10, -4 }, { -10693, 10, -4 }, { -1557, 10, -4 }, { 8803, 10, -4 }, { -7529, 10, -4 }, { -15423, 10, -4 }, { 16771, 10, -4 }, { -19018, 10, -4 }, { -2374, 10, -4 }, { 4524, 10, -4 }, { 24871, 10, -4 }, { 12818, 10, -4 }, { 19716, 10, -4 }, { -17402, 10, -4 }, { 12197, 10, -4 }, { -15709, 10, -4 }, { -909, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 13 }, aid2 { 12, 13, 11, 12, 15, 15 } } } } } }, charge 0, 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 { 603, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 1 }, { 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 '00000371C07B30000000000000000000000000000001000000003440 80000000000000910000001E00180000000C0CA198023006806204008802A45240008208002022 0218A801068CC80D262284B11B823822E4D0110AA9C7B0D0100E20000100000040004000020000 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropy razol-3-ylidene]cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropy razol-3-ylidene]-1-cyclohexa-2,4-dienone" }, { 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-di hydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropy razol-3-ylidene]cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropy razol-3-ylidene]cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazolin-3 -ylidene]cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N2O3/c20-15-4-2-1-3-12(15)14-10-13(18-19-14 )11-5-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,18-19H,7-8H2/b14-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IRRWWFIEDMGQGU-WYMLVPIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "294.10044231" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=CC(=C4C=CC=CC4=O)NN3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=C/C(=C\4/C=CC=CC4=O)/NN3" }, { 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 { 596, 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 "294.10044231" } }, count { heavy-atom 22, 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 } } }