PC-Compounds ::= { { id { id cid 9819995 }, 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 }, 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, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 9, 36, 15, 49, 25, 59, 25, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 14, 34, 16, 37, 15, 38, 17, 39, 19, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58 }, order { single, single, single, 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, 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, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 14, rtop 38, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 19, rbottom 40, parity same, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 7482, 10, -3 }, { 103299, 10, -4 }, { 85698, 10, -4 }, { 25896, 10, -4 }, { 20544, 10, -4 }, { 77608, 10, -4 }, { 85698, 10, -4 }, { 80698, 10, -4 }, { 93788, 10, -4 }, { 90698, 10, -4 }, { 68097, 10, -4 }, { 85698, 10, -4 }, { 60666, 10, -4 }, { 94358, 10, -4 }, { 94358, 10, -4 }, { 51155, 10, -4 }, { 103018, 10, -4 }, { 103018, 10, -4 }, { 49076, 10, -4 }, { 111679, 10, -4 }, { 39565, 10, -4 }, { 111679, 10, -4 }, { 37486, 10, -4 }, { 120339, 10, -4 }, { 27976, 10, -4 }, { 73224, 10, -4 }, { 91222, 10, -4 }, { 83512, 10, -4 }, { 94758, 10, -4 }, { 9005, 10, -3 }, { 96762, 10, -4 }, { 71008, 10, -4 }, { 63211, 10, -4 }, { 80328, 10, -4 }, { 77342, 10, -4 }, { 107906, 10, -4 }, { 61955, 10, -4 }, { 99727, 10, -4 }, { 88989, 10, -4 }, { 46548, 10, -4 }, { 105139, 10, -4 }, { 109124, 10, -4 }, { 100898, 10, -4 }, { 96912, 10, -4 }, { 55272, 10, -4 }, { 49939, 10, -4 }, { 113799, 10, -4 }, { 117784, 10, -4 }, { 85698, 10, -4 }, { 33369, 10, -4 }, { 38702, 10, -4 }, { 109558, 10, -4 }, { 105573, 10, -4 }, { 43682, 10, -4 }, { 38349, 10, -4 }, { 123439, 10, -4 }, { 125708, 10, -4 }, { 117239, 10, -4 }, { 2, 10, 0 } }, y { { -38907, 10, -4 }, { -18216, 10, -4 }, { 14571, 10, -4 }, { 13707, 10, -4 }, { -2766, 10, -4 }, { -21307, 10, -4 }, { -15429, 10, -4 }, { -30817, 10, -4 }, { -21307, 10, -4 }, { -30817, 10, -4 }, { -18216, 10, -4 }, { -5429, 10, -4 }, { -24908, 10, -4 }, { -429, 10, -4 }, { 9571, 10, -4 }, { -21818, 10, -4 }, { 14571, 10, -4 }, { 24571, 10, -4 }, { -12036, 10, -4 }, { 29571, 10, -4 }, { -8946, 10, -4 }, { 39571, 10, -4 }, { 836, 10, -4 }, { 44571, 10, -4 }, { 3926, 10, -4 }, { -25691, 10, -4 }, { -12614, 10, -4 }, { -36341, 10, -4 }, { -15183, 10, -4 }, { -36983, 10, -4 }, { -32106, 10, -4 }, { -12742, 10, -4 }, { -14399, 10, -4 }, { -2329, 10, -4 }, { -44571, 10, -4 }, { -22365, 10, -4 }, { -30972, 10, -4 }, { -3529, 10, -4 }, { 6471, 10, -4 }, { -25966, 10, -4 }, { 8745, 10, -4 }, { 15648, 10, -4 }, { 30397, 10, -4 }, { 23495, 10, -4 }, { -1182, 10, -3 }, { -5896, 10, -4 }, { 23745, 10, -4 }, { 30648, 10, -4 }, { 20771, 10, -4 }, { -9162, 10, -4 }, { -15086, 10, -4 }, { 45397, 10, -4 }, { 38495, 10, -4 }, { 1052, 10, -4 }, { 6975, 10, -4 }, { 39202, 10, -4 }, { 47671, 10, -4 }, { 49941, 10, -4 }, { 15623, 10, -4 } }, style { annotation { wedge-down, wedge-up, wavy, wedge-down, wedge-up }, aid1 { 6, 7, 8, 9, 15 }, aid2 { 11, 12, 1, 2, 3 } } } } } }, 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 { 432, 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 5 }, { 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 4 }, { 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 12 }, { 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 '00000371F07838000000000000000000000000000001800000000000 00000000000000000000001A00000800000D14A08002020800000200880020D208000000002000 0008080100000800141200010000500005C000081003C8C0A00E80000000000000000000000000 00000084000C000000'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 "(Z)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-e nyl]cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-e nyl]cyclopentyl]-5-heptenoic 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 "(Z)-7-[(1R,2R,3R)-3,5-dihydrox y-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-e nyl]cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2R,3R)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloc t-1-enyl]cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-e nyl]cyclopentyl]hept-5-enoic 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/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19 (17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H ,24,25)/b7-4-,13-12+/t15-,16+,17+,18?,19+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PXGPLTODNUVGFL-ASBDIIKLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "354.24062418" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H34O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)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 "CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(=O)O)O) 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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.24062418" } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }