PC-Compounds ::= { { id { id cid 5068513 }, 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 }, element { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 16, 17, 23, 31, 7, 14, 16, 15, 17, 19, 8, 9, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 17, 45, 46, 16, 18, 47, 21, 22, 20, 48, 49, 23, 26, 24, 50, 25, 51, 28, 27, 52, 27, 53, 29, 54, 30, 55, 30, 56, 57, 58, 59, 60 }, order { single, double, 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, double, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 16, bottom 18, below 47, 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 }, conformers { { x { { 86906, 10, -4 }, { 51906, 10, -4 }, { 71906, 10, -4 }, { 101906, 10, -4 }, { 51906, 10, -4 }, { 71906, 10, -4 }, { 41906, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56906, 10, -4 }, { 66906, 10, -4 }, { 56906, 10, -4 }, { 66906, 10, -4 }, { 71906, 10, -4 }, { 81906, 10, -4 }, { 86906, 10, -4 }, { 81906, 10, -4 }, { 66906, 10, -4 }, { 96906, 10, -4 }, { 86906, 10, -4 }, { 71906, 10, -4 }, { 81906, 10, -4 }, { 81906, 10, -4 }, { 101906, 10, -4 }, { 86906, 10, -4 }, { 96906, 10, -4 }, { 111906, 10, -4 }, { 45205, 10, -4 }, { 37568, 10, -4 }, { 43612, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 57983, 10, -4 }, { 5108, 10, -3 }, { 63806, 10, -4 }, { 8083, 10, -3 }, { 87733, 10, -4 }, { 85006, 10, -4 }, { 60706, 10, -4 }, { 93106, 10, -4 }, { 68806, 10, -4 }, { 75706, 10, -4 }, { 108106, 10, -4 }, { 83806, 10, -4 }, { 100006, 10, -4 }, { 111906, 10, -4 }, { 118106, 10, -4 }, { 111906, 10, -4 } }, y { { -34641, 10, -4 }, { -866, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { -349, 10, -4 }, { 1767, 10, -3 }, { -2575, 10, -4 }, { 19895, 10, -4 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1732, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { 1732, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { -25981, 10, -4 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 866, 10, -3 }, { 3411, 10, -4 }, { -6549, 10, -4 }, { -1729, 10, -4 }, { 1905, 10, -3 }, { 2387, 10, -3 }, { -644, 10, -3 }, { -8161, 10, -4 }, { 25481, 10, -4 }, { 23761, 10, -4 }, { 504, 10, -3 }, { -1926, 10, -4 }, { 19246, 10, -4 }, { 12281, 10, -4 }, { 23426, 10, -4 }, { 19441, 10, -4 }, { -5369, 10, -4 }, { 2554, 10, -4 }, { 654, 10, -3 }, { -3291, 10, -4 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -3135, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 246, 10, -3 }, { 866, 10, -3 }, { 1486, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 18, 18, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 18, 21, 22, 23, 26, 24, 25, 28, 27, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 614, 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 0 }, { 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 5 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 80000600000000014000001F00000000000C2CC1980E3206830004008802215210008208002020 000888018E0C880C663284B53B94302866C61188A80798C8A08E00000000000800000000000000 100000000000000000'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 "1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methy l]piperazine-2,5-dione" }, { 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 "1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methy l]piperazine-2,5-dione" }, { 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 "1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methy l]piperazine-2,5-dione" }, { 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 "1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methy l]piperazine-2,5-dione" }, { 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 "1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methy l]piperazine-2,5-dione" }, { 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 "1-cycloheptyl-3-(4-fluorophenyl)-4-o-anisyl-piperazine-2,5 -quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29FN2O3/c1-31-22-11-7-6-8-19(22)16-28-23(29)1 7-27(21-9-4-2-3-5-10-21)25(30)24(28)18-12-14-20(26)15-13-18/h6-8,11-15,21,24H, 2-5,9-10,16-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NROMNCZNHPRUEC-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 { 47, 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 "424.21622095" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CN2C(C(=O)N(CC2=O)C3CCCCCC3)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CN2C(C(=O)N(CC2=O)C3CCCCCC3)C4=CC=C(C=C4)F" }, { 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 { 498, 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 "424.21622095" } }, count { heavy-atom 31, 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 } } }