PC-Compounds ::= { { id { id cid 177941 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39 }, aid2 { 36, 10, 14, 15, 16, 17, 31, 22, 68, 40, 73, 40, 9, 10, 17, 13, 41, 42, 23, 14, 16, 43, 44, 15, 19, 20, 26, 45, 46, 47, 48, 21, 49, 50, 24, 20, 22, 25, 28, 51, 52, 53, 22, 54, 27, 55, 27, 56, 29, 30, 57, 58, 59, 60, 61, 62, 63, 32, 64, 33, 65, 34, 35, 36, 66, 36, 67, 37, 40, 38, 69, 39, 70, 39, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 31951, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 57932, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 40611, 10, -4 } }, y { { 8155, 10, -3 }, { -1845, 10, -3 }, { 1155, 10, -3 }, { -4845, 10, -3 }, { 4155, 10, -3 }, { -7845, 10, -3 }, { -6345, 10, -3 }, { -3345, 10, -3 }, { -3845, 10, -3 }, { -2345, 10, -3 }, { -345, 10, -3 }, { 2655, 10, -3 }, { -4845, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { 655, 10, -3 }, { -3845, 10, -3 }, { 4155, 10, -3 }, { 2155, 10, -3 }, { 3655, 10, -3 }, { 2655, 10, -3 }, { 3655, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { 5155, 10, -3 }, { -5345, 10, -3 }, { -2345, 10, -3 }, { 2655, 10, -3 }, { 5655, 10, -3 }, { 5655, 10, -3 }, { -5345, 10, -3 }, { 6655, 10, -3 }, { 6655, 10, -3 }, { -6345, 10, -3 }, { -4845, 10, -3 }, { 7155, 10, -3 }, { -6845, 10, -3 }, { -5345, 10, -3 }, { -6345, 10, -3 }, { -6845, 10, -3 }, { -39527, 10, -4 }, { -32624, 10, -4 }, { -9276, 10, -4 }, { -2373, 10, -4 }, { -47373, 10, -4 }, { -54276, 10, -4 }, { -2624, 10, -4 }, { -9527, 10, -4 }, { 12376, 10, -4 }, { 5473, 10, -4 }, { 168, 10, -2 }, { 168, 10, -2 }, { 3965, 10, -3 }, { 2345, 10, -3 }, { -1225, 10, -3 }, { -3655, 10, -3 }, { -58819, 10, -4 }, { -5655, 10, -3 }, { -48081, 10, -4 }, { -2035, 10, -3 }, { 21181, 10, -4 }, { 2965, 10, -3 }, { 31919, 10, -4 }, { 5345, 10, -3 }, { 5345, 10, -3 }, { 6965, 10, -3 }, { 6965, 10, -3 }, { 3845, 10, -3 }, { -4225, 10, -3 }, { -7465, 10, -3 }, { -5035, 10, -3 }, { -6655, 10, -3 }, { -8155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 12, 12, 15, 17, 18, 18, 21, 23, 24, 25, 25, 29, 30, 31, 31, 32, 33, 34, 35, 37, 38 }, aid2 { 10, 17, 23, 15, 20, 21, 24, 20, 22, 22, 27, 27, 29, 30, 32, 33, 34, 35, 36, 36, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 743, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { 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 "2021.10.14" }, value binary '00000371F07C39000000000000000000000000000000000000003060 C1800000000000015400001B00000800000C04A0980A320E80000600880220D208000208002420 000888010608C80C273686351A827960A5E01508B98788E8FC8EA0000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]prop oxy]-2-propyl-phenoxy]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propo xy]-2-propylphenoxy]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propo xy]-2-propylphenoxy]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propo xy]-2-propylphenoxy]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-oxidanyl-phenoxy]pro poxy]-2-propyl-phenoxy]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]prop oxy]-2-propyl-phenoxy]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5 -10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17 -15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YFIZRWPXUYFCSN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 85, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.22611693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H33FO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4= CC=C(C=C4)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4= CC=C(C=C4)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 852, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.22611693" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }