PC-Compounds ::= { { id { id cid 51743382 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 13, 15, 25, 34, 6, 13, 46, 12, 15, 19, 7, 8, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 13, 16, 47, 15, 17, 18, 48, 21, 22, 20, 49, 50, 24, 51, 52, 25, 53, 54, 23, 55, 56, 26, 29, 27, 57, 30, 58, 59, 60, 61, 62, 31, 28, 63, 28, 64, 32, 65, 66, 67, 68, 69, 70, 33, 71, 72, 73, 74, 34, 75, 76 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 16, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 18, bottom 17, below 48, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 76334, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 66722, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 6113, 10, -3 }, { 54641, 10, -4 }, { 67286, 10, -4 }, { 76683, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 58792, 10, -4 }, { 69407, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 68671, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 54933, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 65577, 10, -4 }, { 81823, 10, -4 } }, y { { -284, 10, -4 }, { -10284, 10, -4 }, { 2687, 10, -3 }, { 14716, 10, -4 }, { 4716, 10, -4 }, { 19716, 10, -4 }, { 29716, 10, -4 }, { 14716, 10, -4 }, { 34716, 10, -4 }, { 19716, 10, -4 }, { 29716, 10, -4 }, { -284, 10, -4 }, { 4716, 10, -4 }, { 4716, 10, -4 }, { -284, 10, -4 }, { -10284, 10, -4 }, { -284, 10, -4 }, { 14716, 10, -4 }, { 14716, 10, -4 }, { 4716, 10, -4 }, { -15284, 10, -4 }, { -15284, 10, -4 }, { -284, 10, -4 }, { 19716, 10, -4 }, { 24113, 10, -4 }, { -25284, 10, -4 }, { -25284, 10, -4 }, { -30284, 10, -4 }, { -10284, 10, -4 }, { 4716, 10, -4 }, { 32404, 10, -4 }, { -40284, 10, -4 }, { 40284, 10, -4 }, { 36864, 10, -4 }, { 13516, 10, -4 }, { 2864, 10, -3 }, { 35542, 10, -4 }, { 9967, 10, -4 }, { 9967, 10, -4 }, { 39466, 10, -4 }, { 39466, 10, -4 }, { 20793, 10, -4 }, { 1389, 10, -3 }, { 35542, 10, -4 }, { 2864, 10, -3 }, { 17816, 10, -4 }, { 5916, 10, -4 }, { -1484, 10, -4 }, { -5033, 10, -4 }, { -5033, 10, -4 }, { 20542, 10, -4 }, { 1364, 10, -3 }, { 18971, 10, -4 }, { 1364, 10, -3 }, { 9466, 10, -4 }, { 9466, 10, -4 }, { -12184, 10, -4 }, { -5033, 10, -4 }, { -5033, 10, -4 }, { 14347, 10, -4 }, { 22816, 10, -4 }, { 25086, 10, -4 }, { -28384, 10, -4 }, { -28384, 10, -4 }, { -4914, 10, -4 }, { -7184, 10, -4 }, { -15653, 10, -4 }, { -653, 10, -4 }, { 7816, 10, -4 }, { 10086, 10, -4 }, { 3262, 10, -3 }, { -40284, 10, -4 }, { -46484, 10, -4 }, { -40284, 10, -4 }, { 46244, 10, -4 }, { 4033, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 14, 16, 16, 21, 22, 25, 26, 27, 31, 33 }, aid2 { 25, 34, 5, 17, 21, 22, 26, 27, 31, 28, 28, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 633, 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 3 }, { 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 1 }, { 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 11 }, { 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 '00000371F07B30000000000000000000000000000001200000003060 0000000000000001C000001E00100000000D2CE19806320483C004408802A95290008208002420 000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000 200000000000000000'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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2- oxo-ethyl]-2-ethyl-N-(2-furylmethyl)hexanamide" }, { 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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2- oxoethyl]-2-ethyl-N-(2-furanylmethyl)hexanamide" }, { 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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2 ,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide" }, { 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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2- oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide" }, { 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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2- oxidanylidene-ethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide" }, { 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 "(2S)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2- keto-ethyl]-2-ethyl-N-(2-furfuryl)hexanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H42N2O3/c1-5-7-12-23(6-2)29(33)31(20-25-15-11- 18-34-25)27(26-17-16-21(3)19-22(26)4)28(32)30-24-13-9-8-10-14-24/h11,15-19,23- 24,27H,5-10,12-14,20H2,1-4H3,(H,30,32)/t23-,27+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSBPNVZMIYWONQ-WNCULLNHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 67, 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 "466.31954321" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H42N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CC)C(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NC3CCC CC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC[C@H](CC)C(=O)N(CC1=CC=CO1)[C@H](C2=C(C=C(C=C2)C)C)C(= O)NC3CCCCC3" }, { 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 { 626, 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 "466.31954321" } }, count { heavy-atom 34, 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 } } }