PC-Compounds ::= { { id { id cid 9868580 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 12, 18, 21, 34, 64, 34, 6, 7, 8, 35, 11, 12, 36, 9, 37, 38, 10, 39, 40, 10, 41, 42, 43, 44, 13, 45, 46, 14, 14, 16, 15, 17, 19, 18, 47, 18, 20, 48, 49, 50, 51, 52, 53, 22, 54, 55, 23, 24, 25, 56, 26, 57, 27, 28, 27, 58, 59, 29, 30, 31, 60, 32, 61, 33, 62, 33, 63, 34 }, order { double, 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, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 12, below 36, 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 { { 8453, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 9726, 10, -3 }, { 8726, 10, -3 }, { 103138, 10, -4 }, { 103138, 10, -4 }, { 112648, 10, -4 }, { 112648, 10, -4 }, { 81424, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 94445, 10, -4 }, { 90077, 10, -4 }, { 97768, 10, -4 }, { 105659, 10, -4 }, { 105659, 10, -4 }, { 97768, 10, -4 }, { 113937, 10, -4 }, { 118814, 10, -4 }, { 118814, 10, -4 }, { 113937, 10, -4 }, { 78913, 10, -4 }, { 86798, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 53152, 10, -4 }, { 256, 10, -2 }, { -494, 10, -2 }, { -494, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 2751, 10, -3 }, { 4369, 10, -3 }, { 306, 10, -2 }, { 406, 10, -2 }, { 27553, 10, -4 }, { 43647, 10, -4 }, { 306, 10, -2 }, { 406, 10, -2 }, { 456, 10, -2 }, { 256, 10, -2 }, { 406, 10, -2 }, { 306, 10, -2 }, { 556, 10, -2 }, { 456, 10, -2 }, { 156, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -344, 10, -2 }, { -444, 10, -2 }, { 30076, 10, -4 }, { 30077, 10, -4 }, { 2441, 10, -3 }, { 21846, 10, -4 }, { 49354, 10, -4 }, { 4679, 10, -3 }, { 24536, 10, -4 }, { 31248, 10, -4 }, { 39952, 10, -4 }, { 46664, 10, -4 }, { 21884, 10, -4 }, { 2446, 10, -3 }, { 194, 10, -2 }, { 556, 10, -2 }, { 618, 10, -2 }, { 556, 10, -2 }, { 50969, 10, -4 }, { 487, 10, -2 }, { 40231, 10, -4 }, { 9774, 10, -4 }, { 16677, 10, -4 }, { -25, 10, -2 }, { 218, 10, -2 }, { 137, 10, -2 }, { -25, 10, -2 }, { -163, 10, -2 }, { -163, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -556, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 13, 13, 14, 15, 16, 17, 22, 22, 23, 24, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 5, 14, 16, 15, 17, 18, 18, 23, 24, 25, 26, 27, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 719, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07838000000000000000000000000000001830000003060 C0000000000060015000001A00000800000D04A09802320E800006008802A0D208000208002420 000888010608C80C263284351A827920A4C01108B98788CCF0CEE000030000180000C000060000 300001000008000000'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 "4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-indan-5-yl)oxymeth yl]phenyl]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 "4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5 -yl)oxymethyl]phenyl]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 "4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5 -yl)oxymethyl]phenyl]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 "4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5 -yl)oxymethyl]phenyl]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 "4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxidanylidene-2,3-dihy droinden-5-yl)oxymethyl]phenyl]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 "4-[3-[(2-cyclopentyl-1-keto-6,7-dimethyl-indan-5-yl)oxymet hyl]phenyl]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/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4 -8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14 ,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KMKBEESNZAPKMP-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 { 72, 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 "454.21440943" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H30O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C2CC(C(=O)C2=C1C)C3CCCC3)OCC4=CC(=CC=C4)C5=CC=C(C= C5)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C2CC(C(=O)C2=C1C)C3CCCC3)OCC4=CC(=CC=C4)C5=CC=C(C= C5)C(=O)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 { 636, 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 "454.21440943" } }, count { heavy-atom 34, 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 } } }