PC-Compounds ::= { { id { id cid 44142602 }, 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 }, element { o, 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 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 16, 18, 41, 16, 6, 6, 24, 9, 11, 27, 28, 10, 12, 15, 12, 13, 16, 18, 29, 30, 31, 14, 32, 17, 19, 17, 33, 34, 35, 36, 20, 37, 21, 38, 22, 23, 24, 39, 25, 40, 26, 26, 42, 43 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 37, right 20, rtop 38, rbottom 21, 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 }, conformers { { x { { 115942, 10, -4 }, { 150583, 10, -4 }, { 106766, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 124583, 10, -4 }, { 97942, 10, -4 }, { 115942, 10, -4 }, { 97942, 10, -4 }, { 133263, 10, -4 }, { 106882, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 80622, 10, -4 }, { 141904, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 12855, 10, -3 }, { 12058, 10, -3 }, { 129296, 10, -4 }, { 137266, 10, -4 }, { 10681, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 145871, 10, -4 }, { 1379, 10, -2 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 155941, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { 2119, 10, -4 }, { 12668, 10, -4 }, { -13019, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { 17568, 10, -4 }, { 12327, 10, -4 }, { 12535, 10, -4 }, { 2327, 10, -4 }, { 12602, 10, -4 }, { 17673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { -302, 10, -3 }, { 12327, 10, -4 }, { 17635, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { 22333, 10, -4 }, { 22302, 10, -4 }, { 7837, 10, -4 }, { 7868, 10, -4 }, { 23873, 10, -4 }, { -8873, 10, -4 }, { 23527, 10, -4 }, { 15427, 10, -4 }, { 224, 10, -2 }, { 22369, 10, -4 }, { -8873, 10, -4 }, { 8527, 10, -4 }, { 8527, 10, -4 }, { -15773, 10, -4 }, { 15789, 10, -4 }, { -23873, 10, -4 }, { -15773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 8, 9, 10, 10, 13, 14, 15, 21, 21, 22, 23, 24, 25 }, aid2 { 9, 16, 10, 12, 15, 12, 13, 16, 14, 17, 17, 22, 23, 24, 25, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 579, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000000000000000000000000000000000000003060 80000000000000814000001E00040800000C0CA1980230C880104600890224D24B008208002422 00288801006CCA08363280B59982710064C00108E987D8C8E08EC0000240001000008000048000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isochrom en-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]-2-ben zopyran-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl ]isochromen-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]isochr omen-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(E)-2-(3-nitrophenyl)ethenyl]-3-(3-oxidanylpropyl)isoch romen-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isocouma rin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H17NO5/c22-10-2-5-18-13-16-9-8-15(12-19(16)20( 23)26-18)7-6-14-3-1-4-17(11-14)21(24)25/h1,3-4,6-9,11-13,22H,2,5,10H2/b7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YBNGZJJWQJREJV-VOTSOKGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 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 "351.11067264" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC2=CC3=C(C=C2)C=C(OC3=O)CCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=CC3=C(C=C2)C=C(OC3=O)CC CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 924, 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 "351.11067264" } }, 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 } } }