PC-Compounds ::= { { id { id cid 70270768 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 5, 9, 6, 10, 21, 45, 21, 7, 11, 22, 8, 12, 23, 17, 24, 25, 18, 26, 27, 13, 15, 13, 16, 28, 29, 30, 31, 32, 33, 34, 15, 16, 19, 35, 36, 37, 38, 39, 40, 41, 42, 20, 43, 21, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 12, below 23, parity any, type tetrahedral }, planar { left 19, ltop 14, lbottom 43, right 20, rtop 44, 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, 41, 42, 43, 44, 45 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 } }, y { { -156, 10, -2 }, { -156, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { 144, 10, -2 }, { 194, 10, -2 }, { 294, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -24774, 10, -4 }, { -31677, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { -35969, 10, -4 }, { -337, 10, -2 }, { -25231, 10, -4 }, { -25231, 10, -4 }, { -337, 10, -2 }, { -35969, 10, -4 }, { -218, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { 175, 10, -2 }, { 163, 10, -2 }, { 406, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 9, 9, 10, 10, 14, 14 }, aid2 { 11, 12, 13, 15, 13, 16, 15, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 32, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320E80000600880220D208000208002020 000888000608C80C272284311A823820A5C01508B98780E01C0E00000108000000000000021000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(3,5-disec-butoxyphenyl)prop-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(butan-2-yloxy)phenyl]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(3,5-disec-butoxyphenyl)acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H24O4/c1-5-12(3)20-15-9-14(7-8-17(18)19)10-16( 11-15)21-13(4)6-2/h7-13H,5-6H2,1-4H3,(H,18,19)/b8-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SMANSMZQJQPLDR-BQYQJAHWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "292.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 558, 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 "292.16745924" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }