PC-Compounds ::= { { id { id cid 9824350 }, 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, 65, 66, 67 }, element { o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 23, 26, 28, 9, 67, 18, 21, 22, 19, 26, 28, 20, 28, 31, 23, 63, 11, 13, 14, 32, 12, 33, 34, 17, 18, 35, 15, 36, 37, 16, 38, 39, 16, 40, 41, 42, 43, 19, 23, 44, 45, 46, 26, 29, 30, 24, 47, 48, 25, 49, 50, 27, 51, 52, 27, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66 }, order { double, double, 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, 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 12, above 11, top 18, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 23, bottom 19, below 44, parity counterclockwise, 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, 65, 66, 67 }, conformers { { x { { 71808, 10, -4 }, { 68236, 10, -4 }, { 26886, 10, -4 }, { 61849, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 49487, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 39487, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 36397, 10, -4 }, { 61808, 10, -4 }, { 52577, 10, -4 }, { 39487, 10, -4 }, { 29976, 10, -4 }, { 55365, 10, -4 }, { 41026, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 53147, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 53147, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 33287, 10, -4 }, { 39487, 10, -4 }, { 45687, 10, -4 }, { 2806, 10, -3 }, { 2408, 10, -3 }, { 31892, 10, -4 }, { 73568, 10, -4 }, { 50349, 10, -4 }, { 59009, 10, -4 }, { 60381, 10, -4 }, { 84497, 10, -4 } }, y { { 12694, 10, -4 }, { -14966, 10, -4 }, { -20094, 10, -4 }, { -2693, 10, -3 }, { -7306, 10, -4 }, { 22694, 10, -4 }, { -17306, 10, -4 }, { -32694, 10, -4 }, { -2306, 10, -4 }, { 7694, 10, -4 }, { 12694, 10, -4 }, { 7694, 10, -4 }, { 11762, 10, -4 }, { -2251, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { -2306, 10, -4 }, { 12694, 10, -4 }, { -7306, 10, -4 }, { -32694, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { -7306, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { -23184, 10, -4 }, { 42694, 10, -4 }, { -23184, 10, -4 }, { -42694, 10, -4 }, { -35784, 10, -4 }, { -40784, 10, -4 }, { 4317, 10, -4 }, { 17444, 10, -4 }, { 17444, 10, -4 }, { 13894, 10, -4 }, { 17131, 10, -4 }, { 15406, 10, -4 }, { -8417, 10, -4 }, { -2251, 10, -4 }, { 8938, 10, -4 }, { 686, 10, -4 }, { -6852, 10, -4 }, { -10227, 10, -4 }, { -8506, 10, -4 }, { -148, 10, -3 }, { -8382, 10, -4 }, { 28771, 10, -4 }, { 21868, 10, -4 }, { 21868, 10, -4 }, { 28771, 10, -4 }, { 4352, 10, -3 }, { 36618, 10, -4 }, { 36618, 10, -4 }, { 4352, 10, -3 }, { 47444, 10, -4 }, { 47444, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { -29888, 10, -4 }, { -377, 10, -2 }, { -41681, 10, -4 }, { 3064, 10, -4 }, { -44429, 10, -4 }, { -458, 10, -2 }, { -3714, 10, -3 }, { -4206, 10, -4 } }, style { annotation { wedge-up, wedge-up }, aid1 { 12, 17 }, aid2 { 11, 23 } } } } } }, 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 { 713, 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 2 }, { 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 7 }, { 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 '00000371F07BB8000000000000000000000000000001E20000002C00 00000000000000000000001E00140800000D88C180040300035000000800011010000000000000 0020000188000080401A00C0201400000817228000011D88C08E80000000000000000000000000 000000000000000000'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 "(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(1-piperidyl)-2-[(3, 4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)methyl]butanehydroxamic 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 "(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-4-oxo-4-(1-piperid inyl)-2-[(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)methyl]butanamide" }, { 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 "(2R,3R)-3-(cyclopentylmethyl)-N-hydro xy-4-oxo-4-piperidin-1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methy l]butanamide" }, { 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 "(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-4-oxo-4-piperidin- 1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanamide" }, { 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 "(2R,3R)-3-(cyclopentylmethyl)-N-oxidanyl-4-oxidanylidene-4 -piperidin-1-yl-2-[[3,4,4-trimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]me thyl]butanamide" }, { 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 "(2R,3R)-3-(cyclopentylmethyl)-2-[(2,5-diketo-3,4,4-trimeth yl-imidazolidin-1-yl)methyl]-4-keto-4-piperidino-butanehydroxamic 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/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(1 8(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H 3,(H,23,27)/t16-,17+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GFUITADOEPNRML-SJORKVTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 16, 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 "436.26857026" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H36N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { 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(=O)N(C(=O)N1C)CC(C(CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C" }, { 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(=O)N(C(=O)N1C)C[C@@H]([C@@H](CC2CCCC2)C(=O)N3CCCCC3) C(=O)NO)C" }, { 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 { 11, 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 "436.26857026" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }