PC-Compounds ::= { { id { id cid 70422169 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 18, 23, 24, 30, 64, 30, 6, 8, 10, 31, 7, 32, 33, 9, 34, 35, 12, 36, 37, 11, 38, 39, 14, 40, 41, 13, 42, 43, 44, 45, 15, 46, 47, 17, 48, 16, 49, 50, 51, 52, 53, 54, 55, 19, 20, 21, 56, 22, 57, 23, 58, 23, 59, 25, 26, 27, 60, 28, 61, 29, 30, 29, 62, 63 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 10, below 31, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 2866, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 89282, 10, -4 } }, y { { -31, 10, -2 }, { 369, 10, -2 }, { 719, 10, -2 }, { 719, 10, -2 }, { -231, 10, -2 }, { -331, 10, -2 }, { -381, 10, -2 }, { -181, 10, -2 }, { -481, 10, -2 }, { -181, 10, -2 }, { -531, 10, -2 }, { -81, 10, -2 }, { -631, 10, -2 }, { -231, 10, -2 }, { -681, 10, -2 }, { -781, 10, -2 }, { -181, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 269, 10, -2 }, { 419, 10, -2 }, { 519, 10, -2 }, { 369, 10, -2 }, { 569, 10, -2 }, { 419, 10, -2 }, { 519, 10, -2 }, { 669, 10, -2 }, { -169, 10, -2 }, { -38926, 10, -4 }, { -32023, 10, -4 }, { -32274, 10, -4 }, { -39177, 10, -4 }, { -23926, 10, -4 }, { -17023, 10, -4 }, { -53926, 10, -4 }, { -47023, 10, -4 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { -47274, 10, -4 }, { -54177, 10, -4 }, { -2274, 10, -4 }, { -9177, 10, -4 }, { -68926, 10, -4 }, { -62023, 10, -4 }, { -293, 10, -2 }, { -62274, 10, -4 }, { -69177, 10, -4 }, { -781, 10, -2 }, { -843, 10, -2 }, { -781, 10, -2 }, { -119, 10, -2 }, { -212, 10, -2 }, { 88, 10, -2 }, { 88, 10, -2 }, { 25, 10, -1 }, { 25, 10, -1 }, { 55, 10, -1 }, { 307, 10, -2 }, { 388, 10, -2 }, { 55, 10, -1 }, { 781, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 18, 18, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 6, 19, 20, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 47, 10, 1 } }, { 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 4 }, { 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 15 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000D04A09802320E80000600880220D208000208002420 000888010608C80C263284351A827920A4C01108B987CAC8F08E01000100000000000200020000 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 "3-[4-(3-allyldecoxy)phenoxy]benzoic 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-prop-2-enyldecoxy)phenoxy]benzoic 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-prop-2-enyldecoxy)phenoxy]benzoic 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-prop-2-enyldecoxy)phenoxy]benzoic 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-prop-2-enyldecoxy)phenoxy]benzoic 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-heptylhex-5-enoxy)phenoxy]benzoic 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/C26H34O4/c1-3-5-6-7-8-11-21(10-4-2)18-19-29-23-14 -16-24(17-15-23)30-25-13-9-12-22(20-25)26(27)28/h4,9,12-17,20-21H,2-3,5-8,10-1 1,18-19H2,1H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WQOURZASCWNKDJ-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 { 85, 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 "410.24570956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H34O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(CCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=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 "CCCCCCCC(CCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=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 { 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 "410.24570956" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }