PC-Compounds ::= { { id { id cid 53871593 }, 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 }, 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, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 7, 19, 53, 54, 19, 6, 9, 25, 26, 10, 27, 28, 8, 12, 29, 11, 30, 31, 19, 32, 33, 14, 34, 15, 35, 17, 36, 14, 18, 37, 38, 39, 16, 40, 21, 41, 42, 20, 43, 20, 44, 45, 22, 46, 23, 47, 24, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 12, below 29, parity clockwise, type tetrahedral }, planar { left 10, ltop 6, lbottom 34, right 14, rtop 13, rbottom 39, parity any, type planar }, planar { left 11, ltop 8, lbottom 35, right 15, rtop 16, rbottom 40, parity any, type planar }, planar { left 12, ltop 7, lbottom 36, right 17, rtop 20, rbottom 43, parity any, type planar }, planar { left 18, ltop 13, lbottom 44, right 20, rtop 17, rbottom 45, parity any, type planar }, planar { left 21, ltop 16, lbottom 46, right 22, rtop 23, rbottom 47, 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, 53, 54 }, conformers { { x { { 89282, 10, -4 }, { 193205, 10, -4 }, { 80622, 10, -4 }, { 184545, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 184545, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 94651, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 171899, 10, -4 }, { 17987, 10, -3 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 198574, 10, -4 }, { 80622, 10, -4 } }, y { { -69, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 181, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { -1649, 10, -4 }, { -1649, 10, -4 }, { 0, 10, 0 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { -1649, 10, -4 }, { -1649, 10, -4 }, { 143, 10, -2 }, { -31, 10, -2 }, { 143, 10, -2 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { -31, 10, -2 }, { 143, 10, -2 }, { -1649, 10, -4 }, { -1649, 10, -4 }, { -31, 10, -2 }, { -31, 10, -2 }, { 143, 10, -2 }, { 143, 10, -2 }, { -31, 10, -2 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { -2269, 10, -4 }, { 62, 10, -2 }, { -181, 10, -2 } }, style { annotation { wedge-up, crossed, crossed, crossed, crossed, crossed }, aid1 { 7, 10, 11, 12, 18, 21 }, aid2 { 1, 14, 15, 17, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 445, 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 "2021.05.07" }, 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 2 }, { 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 14 }, { 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 '00000371E07838000000000000000000000000000000000000000000 00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000 0008080100000808041200010000500004C0000880028800000000000000000000000000000000 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 "(12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic 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 "(12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic 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 "(12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic 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 "(12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic 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 "(12S)-12-(dioxidanyl)icosa-5,8,10,14,17-pentaenoic 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 "(12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic 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/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8- 6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,2 1,22)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HDMYXONNVAOHFR-IBGZPJMESA-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 "334.21440943" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H30O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC=CCC=CC[C@@H](C=CC=CCC=CCCCC(=O)O)OO" }, { 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 { 668, 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 "334.21440943" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 0, bond-chiral-undef 5, isotope-atom 0, covalent-unit 1, tautomers -1 } } }