PC-Compounds ::= { { id { id cid 70577817 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 7, 8, 14, 21, 18, 22, 15, 44, 10, 7, 10, 13, 12, 9, 11, 15, 16, 11, 31, 14, 32, 17, 33, 17, 19, 20, 34, 35, 19, 20, 36, 37, 23, 38, 39, 25, 40, 41, 24, 42, 27, 28, 26, 43, 29, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 89942, 10, -4 }, { 54641, 10, -4 }, { 133243, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 72342, 10, -4 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 63282, 10, -4 }, { 124583, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 45961, 10, -4 }, { 141904, 10, -4 }, { 3732, 10, -3 }, { 28641, 10, -4 }, { 150564, 10, -4 }, { 159224, 10, -4 }, { 2, 10, 0 }, { 28602, 10, -4 }, { 167884, 10, -4 }, { 159224, 10, -4 }, { 103972, 10, -4 }, { 72414, 10, -4 }, { 72414, 10, -4 }, { 115923, 10, -4 }, { 57924, 10, -4 }, { 115923, 10, -4 }, { 129952, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 145889, 10, -4 }, { 137918, 10, -4 }, { 37344, 10, -4 }, { 150564, 10, -4 }, { 98602, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 34802, 10, -4 }, { 28578, 10, -4 }, { 22402, 10, -4 }, { 164784, 10, -4 }, { 173254, 10, -4 }, { 170984, 10, -4 }, { 165424, 10, -4 }, { 159224, 10, -4 }, { 153024, 10, -4 } }, y { { -44, 10, -2 }, { -4642, 10, -4 }, { -194, 10, -2 }, { -194, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -44, 10, -2 }, { 156, 10, -2 }, { 106, 10, -2 }, { -4747, 10, -4 }, { 15947, 10, -4 }, { 392, 10, -4 }, { -144, 10, -2 }, { 6, 10, -2 }, { 10808, 10, -4 }, { -144, 10, -2 }, { -194, 10, -2 }, { -44, 10, -2 }, { 325, 10, -4 }, { -144, 10, -2 }, { -4708, 10, -4 }, { 258, 10, -4 }, { -194, 10, -2 }, { -144, 10, -2 }, { -4775, 10, -4 }, { 10258, 10, -4 }, { -194, 10, -2 }, { -44, 10, -2 }, { 137, 10, -2 }, { -10946, 10, -4 }, { 22146, 10, -4 }, { 68, 10, -2 }, { 13929, 10, -4 }, { -256, 10, -2 }, { -13, 10, -2 }, { 509, 10, -3 }, { 5059, 10, -4 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -10908, 10, -4 }, { -256, 10, -2 }, { -256, 10, -2 }, { 582, 10, -4 }, { -7896, 10, -4 }, { -10132, 10, -4 }, { 10282, 10, -4 }, { 16458, 10, -4 }, { 10234, 10, -4 }, { -24769, 10, -4 }, { -225, 10, -2 }, { -14031, 10, -4 }, { -44, 10, -2 }, { 18, 10, -2 }, { -44, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 9, 9, 10, 12, 13, 14, 15, 16, 18, 18 }, aid2 { 7, 8, 7, 10, 13, 12, 11, 15, 16, 11, 14, 17, 17, 19, 20, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 684, 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 7 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B98788ECACCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut -2-enoxy)chromen-4-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 "2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut -2-enoxy)-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut -2-enoxy)chromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut -2-enoxy)chromen-4-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-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)-2-oxida nyl-phenyl]chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut -2-enoxy)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H26O5/c1-16(2)9-11-28-18-5-7-20(22(26)13-18)25 -15-23(27)21-8-6-19(14-24(21)30-25)29-12-10-17(3)4/h5-10,13-15,26H,11-12H2,1-4 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FKYKMCPOKSXRNY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 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 "406.17802393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H26O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC1=CC(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC1=CC(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O )C" }, { 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 { 65, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.17802393" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }