PC-Compounds ::= { { id { id cid 71492033 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 10, 18, 8, 21, 16, 22, 18, 21, 7, 8, 23, 24, 13, 25, 26, 27, 28, 10, 11, 14, 15, 12, 29, 18, 19, 30, 31, 32, 17, 33, 16, 34, 17, 35, 20, 36, 21, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 12, lbottom 36, right 20, rtop 37, 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 }, conformers { { x { { 63981, 10, -4 }, { 89962, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 96501, 10, -4 }, { 92516, 10, -4 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 63981, 10, -4 }, { 113482, 10, -4 }, { 107282, 10, -4 }, { 101082, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 86671, 10, -4 }, { 75932, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -37327, 10, -4 }, { 7673, 10, -4 }, { -37568, 10, -4 }, { -37327, 10, -4 }, { -7327, 10, -4 }, { 22673, 10, -4 }, { 27673, 10, -4 }, { 12673, 10, -4 }, { -22327, 10, -4 }, { -32327, 10, -4 }, { -17327, 10, -4 }, { -22327, 10, -4 }, { 37673, 10, -4 }, { -1698, 10, -3 }, { -37673, 10, -4 }, { -32535, 10, -4 }, { -22118, 10, -4 }, { -32327, 10, -4 }, { -17327, 10, -4 }, { -7327, 10, -4 }, { -2327, 10, -4 }, { -32602, 10, -4 }, { 28499, 10, -4 }, { 21597, 10, -4 }, { 21847, 10, -4 }, { 2875, 10, -3 }, { 6847, 10, -4 }, { 1375, 10, -3 }, { -11127, 10, -4 }, { 37673, 10, -4 }, { 43873, 10, -4 }, { 37673, 10, -4 }, { -1078, 10, -3 }, { -43873, 10, -4 }, { -18998, 10, -4 }, { -20427, 10, -4 }, { -4227, 10, -4 }, { -2722, 10, -3 }, { -29522, 10, -4 }, { -37983, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 9, 10, 11, 12, 14, 15, 16 }, aid2 { 10, 18, 10, 11, 14, 15, 12, 18, 17, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 466, 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 0 }, { 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 '00000371E07838000000000000000000000000000000000000003040 00000000000000810000001A00000000000C04A09802320E80000400880220D208000208002020 000888010608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000 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 "butyl (E)-3-(7-methoxy-2-oxo-chromen-3-yl)prop-2-enoate" }, { 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 "(E)-3-(7-methoxy-2-oxo-1-benzopyran-3-yl)-2-propenoic acid butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl (E)-3-(7-methoxy-2-oxochromen-3-yl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl (E)-3-(7-methoxy-2-oxochromen-3-yl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl (E)-3-(7-methoxy-2-oxidanylidene-chromen-3-yl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(2-keto-7-methoxy-chromen-3-yl)acrylic acid butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H18O5/c1-3-4-9-21-16(18)8-6-13-10-12-5-7-14(20 -2)11-15(12)22-17(13)19/h5-8,10-11H,3-4,9H2,1-2H3/b8-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RPWDBEAOXBMQRV-SOFGYWHQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "302.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCOC(=O)C=CC1=CC2=C(C=C(C=C2)OC)OC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCOC(=O)/C=C/C1=CC2=C(C=C(C=C2)OC)OC1=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 { 618, 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 "302.11542367" } }, count { heavy-atom 22, 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 } } }