PC-Compounds ::= { { id { id cid 5310753 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 12, 7, 12, 16, 8, 13, 26, 15, 20, 7, 9, 10, 9, 11, 21, 11, 22, 23, 24, 25, 14, 27, 16, 28, 16, 17, 18, 29, 19, 30, 20, 31, 32 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 4, lbottom 27, right 14, rtop 16, rbottom 28, 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 }, conformers { { x { { 98744, 10, -4 }, { 98744, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 10458, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 109189, 10, -4 }, { 109189, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -6953, 10, -4 }, { -23047, 10, -4 }, { 1, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 12, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -19147, 10, -4 }, { -10853, 10, -4 }, { 12, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { -12, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 10, 15, 17, 18, 19 }, aid2 { 15, 20, 7, 9, 10, 9, 11, 11, 17, 18, 19, 20 } } } } } }, charge 0, 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 { 372, 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 1 }, { 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 '00000371C07330000000000000000000000000000001200000003C40 0000000000004801C000001E0010000000080CC196073CCE92C81400A801B47744008288203722 2008D8A1BEECD81D26F2C4B5BBA4312A66D019CEE9C7B8D8030000400002000040000080000400 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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridinyl)-2-propen -1-one" }, { 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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylpro p-2-en-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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylprop-2-en- 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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-yl-prop-2-en -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 "(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-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/C15H12N2O3/c18-13(12-3-1-2-7-17-12)6-8-16-11-4-5- 14-15(9-11)20-10-19-14/h1-9,16H,10H2/b8-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXSKFWGDTVMHSO-VURMDHGXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.08479225" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)NC=CC(=O)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)N/C=C\C(=O)C3=CC=CC=N3" }, { 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 { 604, 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 "268.08479225" } }, count { heavy-atom 20, 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 } } }