PC-Compounds ::= { { id { id cid 70508343 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 9, 17, 14, 15, 14, 6, 7, 8, 12, 13, 10, 18, 11, 19, 10, 11, 20, 21, 22, 23, 14, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 12, right 13, rtop 14, rbottom 24, parity same, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 3732, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 3, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { -3, 10, 0 }, { 31, 10, -2 }, { 31, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 262, 10, -2 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 9, 9 }, aid2 { 7, 8, 10, 11, 10, 11 } } } } } }, 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 { 268, 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 3 }, { 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 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 '00000371C07030000010000000000000000000000000000000003000 00000000000000010000001A00400000014C04A09802320E80000400880220D208000208002020 000888000608E80C262284311A82302024C01108A91780C0800E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (E)-4-bromo-3-(4-methoxyphenyl)but-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)-4-bromo-3-(4-methoxyphenyl)-2-butenoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (E)-4-bromo-3-(4-methoxyphenyl)but-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 "ethyl (E)-4-bromo-3-(4-methoxyphenyl)but-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 "ethyl (E)-4-bromanyl-3-(4-methoxyphenyl)but-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)-4-bromo-3-(4-methoxyphenyl)but-2-enoic acid ethyl 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/C13H15BrO3/c1-3-17-13(15)8-11(9-14)10-4-6-12(16-2 )7-5-10/h4-8H,3,9H2,1-2H3/b11-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YTMAWALGSTWHLS-FLIBITNWSA-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 "298.02046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H15BrO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(CBr)C1=CC=C(C=C1)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)/C=C(/CBr)\C1=CC=C(C=C1)OC" }, { 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 { 355, 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 "298.02046" } }, count { heavy-atom 17, 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 } } }