PC-Compounds ::= { { id { id cid 53347989 }, 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 }, element { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 21, 22, 8, 27, 31, 34, 33, 35, 9, 16, 22, 14, 21, 57, 25, 10, 11, 36, 12, 37, 38, 13, 39, 40, 15, 41, 42, 15, 43, 44, 17, 18, 45, 46, 47, 21, 23, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 24, 58, 59, 60, 25, 61, 62, 26, 27, 63, 28, 29, 30, 31, 64, 32, 65, 33, 33, 66, 67, 68, 69, 70, 71, 72 }, order { double, double, 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, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 23, below 48, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 70425, 10, -4 }, { 42846, 10, -4 }, { 37891, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 58669, 10, -4 }, { 84437, 10, -4 }, { 40981, 10, -4 }, { 54602, 10, -4 }, { 6048, 10, -3 }, { 44656, 10, -4 }, { 56412, 10, -4 }, { 40589, 10, -4 }, { 90315, 10, -4 }, { 46467, 10, -4 }, { 68614, 10, -4 }, { 100315, 10, -4 }, { 87225, 10, -4 }, { 103405, 10, -4 }, { 95315, 10, -4 }, { 74492, 10, -4 }, { 52791, 10, -4 }, { 72682, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 60768, 10, -4 }, { 64786, 10, -4 }, { 6562, 10, -3 }, { 38641, 10, -4 }, { 45089, 10, -4 }, { 62428, 10, -4 }, { 5598, 10, -3 }, { 36282, 10, -4 }, { 35449, 10, -4 }, { 9313, 10, -3 }, { 48176, 10, -4 }, { 40894, 10, -4 }, { 66093, 10, -4 }, { 99667, 10, -4 }, { 10638, 10, -3 }, { 84125, 10, -4 }, { 81561, 10, -4 }, { 109069, 10, -4 }, { 106505, 10, -4 }, { 99464, 10, -4 }, { 91167, 10, -4 }, { 86959, 10, -4 }, { 67018, 10, -4 }, { 75204, 10, -4 }, { 78346, 10, -4 }, { 61166, 10, -4 }, { 61999, 10, -4 }, { 59967, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 44293, 10, -4 }, { 21068, 10, -4 }, { -6713, 10, -4 }, { -42591, 10, -4 }, { -52591, 10, -4 }, { 28113, 10, -4 }, { 34113, 10, -4 }, { 2797, 10, -4 }, { 37248, 10, -4 }, { 45339, 10, -4 }, { 38294, 10, -4 }, { 54474, 10, -4 }, { 47429, 10, -4 }, { 42203, 10, -4 }, { 55519, 10, -4 }, { 27068, 10, -4 }, { 42203, 10, -4 }, { 51713, 10, -4 }, { 51713, 10, -4 }, { 57591, 10, -4 }, { 35158, 10, -4 }, { 20023, 10, -4 }, { 17932, 10, -4 }, { 10887, 10, -4 }, { 2797, 10, -4 }, { -6713, 10, -4 }, { -12591, 10, -4 }, { -22591, 10, -4 }, { -27591, 10, -4 }, { -27591, 10, -4 }, { -37591, 10, -4 }, { -37591, 10, -4 }, { -42591, 10, -4 }, { -37591, 10, -4 }, { -57591, 10, -4 }, { 366, 10, -2 }, { 40879, 10, -4 }, { 48806, 10, -4 }, { 36794, 10, -4 }, { 32109, 10, -4 }, { 55974, 10, -4 }, { 60659, 10, -4 }, { 51889, 10, -4 }, { 43962, 10, -4 }, { 36678, 10, -4 }, { 61479, 10, -4 }, { 58237, 10, -4 }, { 32732, 10, -4 }, { 36037, 10, -4 }, { 40914, 10, -4 }, { 57083, 10, -4 }, { 49192, 10, -4 }, { 49192, 10, -4 }, { 57083, 10, -4 }, { 62199, 10, -4 }, { 62199, 10, -4 }, { 28449, 10, -4 }, { 1541, 10, -3 }, { 12268, 10, -4 }, { 20454, 10, -4 }, { 6427, 10, -4 }, { 14354, 10, -4 }, { -8629, 10, -4 }, { -24491, 10, -4 }, { -24491, 10, -4 }, { -40691, 10, -4 }, { -32222, 10, -4 }, { -34491, 10, -4 }, { -42961, 10, -4 }, { -62961, 10, -4 }, { -60691, 10, -4 }, { -52222, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 16, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 8, 27, 25, 23, 26, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 694, 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 6 }, { 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 9 }, { 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 '00000371F07B38000000000000000000000000000001E20000003060 0000000000000001C000001E00140000000C2CC19E06328693D00400A903A57252008208002422 002898A1BEECDA0D663A84F5BB9431A266D6198AE9C7DAFFFEEE20000100000040004000020000 008000000000000000'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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]ace tyl]amino]-N-cyclopentyl-propanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-1- oxoethyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl] acetyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl] acetyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl] ethanoyl]amino]-N-cyclopentyl-propanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]ace tyl]amino]-N-cyclopentyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O5/c1-18(27(32)28-20-9-7-8-10-20)30(22-11 -5-4-6-12-22)26(31)17-21-16-24(35-29-21)19-13-14-23(33-2)25(15-19)34-3/h13-16, 18,20,22H,4-12,17H2,1-3H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQCRREKVRMXPJP-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 { 42, 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 "483.27332129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=NOC(=C3)C4=CC(=C(C=C4 )OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=NOC(=C3)C4=CC(=C(C=C4 )OC)OC" }, { 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 { 939, 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 "483.27332129" } }, count { heavy-atom 35, 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 } } }