PC-Compounds ::= { { id { id cid 21597611 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25 }, aid2 { 22, 25, 24, 45, 26, 46, 26, 6, 7, 9, 11, 8, 10, 12, 8, 13, 15, 14, 16, 17, 21, 27, 18, 21, 28, 19, 22, 29, 20, 22, 30, 17, 23, 31, 18, 23, 32, 19, 24, 33, 20, 24, 34, 18, 35, 36, 20, 37, 38, 25, 39, 40, 26, 41, 42, 43, 44 }, 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, 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 5, above 6, top 7, bottom 9, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 10, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 17, bottom 21, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 18, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 19, bottom 22, below 29, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 20, bottom 22, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 17, bottom 23, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 18, bottom 23, below 32, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 19, bottom 24, below 33, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 20, bottom 24, below 34, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 13, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 14, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 19, above 11, top 15, bottom 20, below 37, parity any, type tetrahedral }, tetrahedral { center 20, above 12, top 16, bottom 19, below 38, 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 }, conformers { { x { { 2, 10, 0 }, { 79244, 10, -4 }, { 64649, 10, -4 }, { 78604, 10, -4 }, { 45695, 10, -4 }, { 38624, 10, -4 }, { 52766, 10, -4 }, { 45695, 10, -4 }, { 50231, 10, -4 }, { 29778, 10, -4 }, { 50461, 10, -4 }, { 24424, 10, -4 }, { 61612, 10, -4 }, { 41159, 10, -4 }, { 66965, 10, -4 }, { 40929, 10, -4 }, { 60048, 10, -4 }, { 31342, 10, -4 }, { 65352, 10, -4 }, { 26038, 10, -4 }, { 28648, 10, -4 }, { 22086, 10, -4 }, { 62741, 10, -4 }, { 69304, 10, -4 }, { 29748, 10, -4 }, { 68665, 10, -4 }, { 49309, 10, -4 }, { 23636, 10, -4 }, { 49189, 10, -4 }, { 18316, 10, -4 }, { 67754, 10, -4 }, { 42081, 10, -4 }, { 73074, 10, -4 }, { 42201, 10, -4 }, { 64432, 10, -4 }, { 26958, 10, -4 }, { 69736, 10, -4 }, { 21654, 10, -4 }, { 22448, 10, -4 }, { 16042, 10, -4 }, { 68513, 10, -4 }, { 71228, 10, -4 }, { 29769, 10, -4 }, { 35937, 10, -4 }, { 81736, 10, -4 }, { 58486, 10, -4 } }, y { { -15486, 10, -4 }, { 2911, 10, -4 }, { 21559, 10, -4 }, { 113, 10, -2 }, { -8042, 10, -4 }, { -971, 10, -4 }, { -971, 10, -4 }, { 61, 10, -2 }, { -16888, 10, -4 }, { 3565, 10, -4 }, { -22242, 10, -4 }, { 3795, 10, -4 }, { -5507, 10, -4 }, { 14945, 10, -4 }, { -5737, 10, -4 }, { 20299, 10, -4 }, { -15324, 10, -4 }, { 13382, 10, -4 }, { -20628, 10, -4 }, { 18686, 10, -4 }, { -6287, 10, -4 }, { -595, 10, -3 }, { 4344, 10, -4 }, { 4008, 10, -4 }, { -15985, 10, -4 }, { 12401, 10, -4 }, { -23019, 10, -4 }, { 4406, 10, -4 }, { -2831, 10, -3 }, { 4854, 10, -4 }, { -6348, 10, -4 }, { 21076, 10, -4 }, { -6797, 10, -4 }, { 26367, 10, -4 }, { -19708, 10, -4 }, { 17766, 10, -4 }, { -25012, 10, -4 }, { 2307, 10, -3 }, { -6283, 10, -4 }, { -4564, 10, -4 }, { 2079, 10, -4 }, { 9901, 10, -4 }, { -22185, 10, -4 }, { -15625, 10, -4 }, { -2766, 10, -4 }, { 22242, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, aid2 { 9, 10, 13, 14, 21, 21, 22, 22, 23, 23, 24, 24, 13, 17, 15, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 956, 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 1 }, { 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 '00000371E0783800000000000000000000000000600183060C180000 00000489183000000000001A00000800000F14A080020008000006000800009008000000000000 0000000100000000101200000002400004000000000188E8FC8F80000000000000008000040000 20000180000C000000'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 "21-hydroxy-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9. 03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carboxylic 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 "21-hydroxy-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9. 03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carboxylic 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 "21-hydroxy-6-oxadodecacyclo[11.9.0.01,16.0 2,11.02,20.03,9.03,16.04,19. 05,17.08,15.010,14.018,22]docosane -12-carboxylic 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 "21-hydroxy-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9. 03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carboxylic 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 "21-oxidanyl-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9 .03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carboxylic 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 "21-hydroxy-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9. 03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carboxylic 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/C22H20O4/c23-16-12-5-6-13(16)22-11-4-3-8-2-1-26-1 7-14(5)19(8,20(22,9(2)4)15(6)17)21(12,22)10(3)7(11)18(24)25/h2-17,23H,1H2,(H,2 4,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FECPGLFALKAFIC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 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 "348.13615911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C3C4C5C2C67C38C9C2C(C6C9O1)C1C73C5C(C4C83C2C1O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C3C4C5C2C67C38C9C2C(C6C9O1)C1C73C5C(C4C83C2C1O)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 "2021.05.07" }, 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 "348.13615911" } }, count { heavy-atom 26, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }