PC-Compounds ::= { { id { id cid 70605194 }, 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 }, element { o, o, o, 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, 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, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 11, 14, 11, 15, 17, 27, 25, 52, 23, 29, 30, 53, 30, 10, 11, 32, 33, 12, 34, 35, 36, 13, 37, 38, 39, 40, 41, 16, 19, 21, 22, 17, 42, 18, 20, 23, 20, 43, 44, 25, 45, 26, 46, 28, 25, 26, 29, 47, 28, 30, 48, 31, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 2, bottom 9, below 36, parity any, type tetrahedral } }, 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 }, conformers { { x { { 80679, 10, -4 }, { 63359, 10, -4 }, { 11598, 10, -3 }, { 28718, 10, -4 }, { 11598, 10, -3 }, { 2, 10, 0 }, { 141961, 10, -4 }, { 133301, 10, -4 }, { 71961, 10, -4 }, { 63282, 10, -4 }, { 72, 10, -1 }, { 63243, 10, -4 }, { 71884, 10, -4 }, { 8932, 10, -3 }, { 54679, 10, -4 }, { 98381, 10, -4 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 8932, 10, -3 }, { 98381, 10, -4 }, { 46038, 10, -4 }, { 54641, 10, -4 }, { 11598, 10, -3 }, { 3732, 10, -3 }, { 37359, 10, -4 }, { 45961, 10, -4 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 28641, 10, -4 }, { 133301, 10, -4 }, { 28602, 10, -4 }, { 78071, 10, -4 }, { 74059, 10, -4 }, { 57172, 10, -4 }, { 61184, 10, -4 }, { 72024, 10, -4 }, { 611, 10, -2 }, { 57142, 10, -4 }, { 75005, 10, -4 }, { 77241, 10, -4 }, { 68763, 10, -4 }, { 98452, 10, -4 }, { 83963, 10, -4 }, { 98452, 10, -4 }, { 46062, 10, -4 }, { 59998, 10, -4 }, { 45937, 10, -4 }, { 13001, 10, -3 }, { 34802, 10, -4 }, { 28578, 10, -4 }, { 22402, 10, -4 }, { 28742, 10, -4 }, { 147331, 10, -4 } }, y { { -12604, 10, -4 }, { -12671, 10, -4 }, { -12362, 10, -4 }, { -12804, 10, -4 }, { 17638, 10, -4 }, { 2162, 10, -4 }, { -7362, 10, -4 }, { -22362, 10, -4 }, { 2363, 10, -4 }, { 7329, 10, -4 }, { -7637, 10, -4 }, { 17329, 10, -4 }, { 22362, 10, -4 }, { -7571, 10, -4 }, { -7704, 10, -4 }, { -12709, 10, -4 }, { -7362, 10, -4 }, { 2638, 10, -4 }, { 2846, 10, -4 }, { 7984, 10, -4 }, { -12738, 10, -4 }, { 2296, 10, -4 }, { 7638, 10, -4 }, { 2229, 10, -4 }, { -7771, 10, -4 }, { 7262, 10, -4 }, { -7362, 10, -4 }, { 2638, 10, -4 }, { 7196, 10, -4 }, { -12362, 10, -4 }, { 17196, 10, -4 }, { 131, 10, -3 }, { 8197, 10, -4 }, { 8382, 10, -4 }, { 1495, 10, -4 }, { -13837, 10, -4 }, { 23147, 10, -4 }, { 16229, 10, -4 }, { 17005, 10, -4 }, { 25483, 10, -4 }, { 2772, 10, -3 }, { -18909, 10, -4 }, { 5966, 10, -4 }, { 14184, 10, -4 }, { -18937, 10, -4 }, { 5416, 10, -4 }, { 13462, 10, -4 }, { 5738, 10, -4 }, { 1722, 10, -3 }, { 23396, 10, -4 }, { 17172, 10, -4 }, { -19004, 10, -4 }, { -10462, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 14, 14, 15, 15, 16, 17, 18, 18, 19, 21, 22, 23, 24, 24, 27 }, aid2 { 17, 27, 9, 16, 19, 21, 22, 17, 18, 20, 23, 20, 25, 26, 28, 25, 26, 28 } } } } } }, 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 { 702, 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04B09803320E800006008802A0D208020208002420 000888014608C81D273686351EA27960A5E0150FB98788ECACCE20000008000800004000001000 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 "7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-oxo-chromene-2 -carboxylic acid" }, { 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 "7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxo-1-benzopyra n-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-c arboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-c arboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[1-(4-ethanoyl-3-oxidanyl-phenoxy)pentoxy]-4-oxidanylide ne-chromene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-keto-chromene- 2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H22O8/c1-3-4-5-22(29-14-6-8-16(13(2)24)18(25)1 0-14)30-15-7-9-17-19(26)12-21(23(27)28)31-20(17)11-15/h6-12,22,25H,3-5H2,1-2H3 ,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WJDUANANICALEJ-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 { 48, 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 "426.13146766" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H22O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C (=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C (=O)O" }, { 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 { 119, 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 "426.13146766" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }