PC-Compounds ::= { { id { id cid 6851185 }, 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 }, element { o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 14, 25, 15, 20, 46, 21, 47, 20, 25, 29, 48, 9, 15, 35, 10, 20, 30, 16, 31, 32, 12, 13, 19, 15, 33, 34, 14, 18, 17, 23, 24, 21, 26, 22, 36, 25, 37, 22, 38, 27, 39, 28, 40, 41, 42, 43, 29, 44, 29, 45 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 20, below 30, parity clockwise, 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 }, conformers { { x { { 60682, 10, -4 }, { 78003, 10, -4 }, { 95323, 10, -4 }, { 25381, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 112644, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 86663, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 69343, 10, -4 }, { 43198, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 103984, 10, -4 }, { 72634, 10, -4 }, { 75882, 10, -4 }, { 71897, 10, -4 }, { 58562, 10, -4 }, { 54577, 10, -4 }, { 63973, 10, -4 }, { 43154, 10, -4 }, { 74712, 10, -4 }, { 28665, 10, -4 }, { 81294, 10, -4 }, { 95323, 10, -4 }, { 36999, 10, -4 }, { 4327, 10, -3 }, { 49398, 10, -4 }, { 95323, 10, -4 }, { 109353, 10, -4 }, { 100693, 10, -4 }, { 2, 10, 0 }, { 112644, 10, -4 } }, y { { -37927, 10, -4 }, { -7927, 10, -4 }, { 12073, 10, -4 }, { -38168, 10, -4 }, { -2927, 10, -4 }, { -37927, 10, -4 }, { 42073, 10, -4 }, { 7073, 10, -4 }, { 12073, 10, -4 }, { 22073, 10, -4 }, { -17927, 10, -4 }, { -7927, 10, -4 }, { -22927, 10, -4 }, { -32927, 10, -4 }, { -2927, 10, -4 }, { 27073, 10, -4 }, { -38274, 10, -4 }, { -1758, 10, -3 }, { -22927, 10, -4 }, { 7073, 10, -4 }, { -33135, 10, -4 }, { -22719, 10, -4 }, { 37073, 10, -4 }, { 22073, 10, -4 }, { -32927, 10, -4 }, { -48273, 10, -4 }, { 42073, 10, -4 }, { 27073, 10, -4 }, { 37073, 10, -4 }, { 15173, 10, -4 }, { 27899, 10, -4 }, { 20996, 10, -4 }, { -2101, 10, -4 }, { -9004, 10, -4 }, { 10173, 10, -4 }, { -11381, 10, -4 }, { -19827, 10, -4 }, { -19598, 10, -4 }, { 40173, 10, -4 }, { 15873, 10, -4 }, { -48345, 10, -4 }, { -54473, 10, -4 }, { -48201, 10, -4 }, { 48273, 10, -4 }, { 23973, 10, -4 }, { 8973, 10, -4 }, { -35089, 10, -4 }, { 48273, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 11, 11, 13, 13, 14, 16, 16, 17, 18, 19, 21, 23, 24, 27, 28 }, aid2 { 14, 25, 8, 13, 19, 14, 18, 17, 23, 24, 21, 22, 25, 22, 27, 28, 29, 29 } } } } } }, 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 { 668, 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 7 }, { 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 4 }, { 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 6 }, { 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 80000000000000814000001E00100800000C2CC19804320E82C00600880221D218000208002020 000888818E08C80E273286B13B867A20A5D61598B90798FCEECE20000208000800004000041000 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 "(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)acetyl]a mino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxo-1-benzopyran-4-yl)-1- oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)ac etyl]amino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]am ino]-3-(4-hydroxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-(4-hydroxyphenyl)-2-[2-(8-methyl-7-oxidanyl-2-oxida nylidene-chromen-4-yl)ethanoylamino]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[[2-(7-hydroxy-2-keto-8-methyl-chromen-4-yl)acetyl] amino]-3-(4-hydroxyphenyl)propionic 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/C21H19NO7/c1-11-17(24)7-6-15-13(10-19(26)29-20(11 )15)9-18(25)22-16(21(27)28)8-12-2-4-14(23)5-3-12/h2-7,10,16,23-24H,8-9H2,1H3,( H,22,25)(H,27,28)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JETXXEFCLPNACM-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 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 "397.11615195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H19NO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O )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 { 133, 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 "397.11615195" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }