PC-Compounds ::= { { id { id cid 70495205 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 8, 9, 10, 16, 17, 28, 52, 28, 8, 11, 12, 9, 10, 29, 30, 14, 31, 32, 33, 34, 18, 35, 36, 13, 37, 15, 17, 15, 38, 39, 19, 20, 24, 25, 40, 22, 41, 23, 42, 22, 23, 26, 43, 44, 45, 46, 47, 48, 49, 27, 50, 28, 51 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 26, ltop 21, lbottom 50, right 27, rtop 28, rbottom 51, parity any, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 120632, 10, -4 }, { 85991, 10, -4 }, { 163933, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 137953, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 77331, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 135832, 10, -4 }, { 131847, 10, -4 }, { 151982, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 151982, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 149073, 10, -4 }, { 155273, 10, -4 }, { 161473, 10, -4 }, { 151982, 10, -4 }, { 141244, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 6, 10, -2 }, { -156, 10, -2 }, { -237, 10, -2 }, { 144, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { -237, 10, -2 }, { -63, 10, -2 }, { -156, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 6, 8, 12, 13, 14, 16, 16, 19, 20, 21, 21, 26 }, aid2 { 8, 12, 14, 13, 15, 15, 19, 20, 22, 23, 22, 23, 27 } } } } } }, 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 { 533, 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 1 }, { 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 11 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420 000888010608C80C263284351A823920A5C01108B98788CCE0CE20000200000800004000040000 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 "3-[4-[3-(4-acetyl-2-allyl-phenoxy)propoxy]phenyl]prop-2-en oic 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 "3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]-2-p ropenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]prop -2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]prop -2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[3-(4-ethanoyl-2-prop-2-enyl-phenoxy)propoxy]phenyl]p rop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[3-(4-acetyl-2-allyl-phenoxy)propoxy]phenyl]acrylic 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/C23H24O5/c1-3-5-20-16-19(17(2)24)9-12-22(20)28-15 -4-14-27-21-10-6-18(7-11-21)8-13-23(25)26/h3,6-13,16H,1,4-5,14-15H2,2H3,(H,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SSZNHCUJPNPGST-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 { 46, 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 "380.16237386" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC(=C(C=C1)OCCCOC2=CC=C(C=C2)C=CC(=O)O)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC(=C(C=C1)OCCCOC2=CC=C(C=C2)C=CC(=O)O)CC=C" }, { 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 { 728, 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 "380.16237386" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }