PC-Compounds ::= { { id { id cid 24793045 }, 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 }, element { s, 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, 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, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 25, 30, 9, 16, 14, 7, 20, 21, 24, 12, 13, 14, 15, 19, 23, 10, 11, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 17, 18, 19, 20, 40, 22, 41, 42, 21, 43, 44, 23, 45, 46, 25, 26, 27, 28, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 41701, 10, -4 }, { 90146, 10, -4 }, { 98806, 10, -4 }, { 70659, 10, -4 }, { 49836, 10, -4 }, { 90146, 10, -4 }, { 8044, 10, -3 }, { 116127, 10, -4 }, { 90146, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 7235, 10, -3 }, { 98806, 10, -4 }, { 107466, 10, -4 }, { 65659, 10, -4 }, { 55714, 10, -4 }, { 107466, 10, -4 }, { 116127, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 37634, 10, -4 }, { 84776, 10, -4 }, { 79365, 10, -4 }, { 7538, 10, -3 }, { 104912, 10, -4 }, { 100927, 10, -4 }, { 7538, 10, -3 }, { 79365, 10, -4 }, { 100927, 10, -4 }, { 104912, 10, -4 }, { 71061, 10, -4 }, { 93437, 10, -4 }, { 107466, 10, -4 }, { 57422, 10, -4 }, { 50141, 10, -4 }, { 107466, 10, -4 }, { 121496, 10, -4 }, { 36534, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 43298, 10, -4 }, { 35112, 10, -4 }, { 3197, 10, -3 } }, y { { -15911, 10, -4 }, { 21227, 10, -4 }, { -23773, 10, -4 }, { -35797, 10, -4 }, { -34182, 10, -4 }, { -8773, 10, -4 }, { -33718, 10, -4 }, { 26227, 10, -4 }, { 11227, 10, -4 }, { 6227, 10, -4 }, { 6227, 10, -4 }, { -3773, 10, -4 }, { -3773, 10, -4 }, { -18773, 10, -4 }, { -23773, 10, -4 }, { 26227, 10, -4 }, { -19706, 10, -4 }, { 36227, 10, -4 }, { 21227, 10, -4 }, { -27137, 10, -4 }, { -26092, 10, -4 }, { 41227, 10, -4 }, { 36227, 10, -4 }, { -33137, 10, -4 }, { -24001, 10, -4 }, { -41227, 10, -4 }, { -22956, 10, -4 }, { -40182, 10, -4 }, { -31046, 10, -4 }, { -6776, 10, -4 }, { 14327, 10, -4 }, { 12053, 10, -4 }, { 515, 10, -3 }, { 515, 10, -3 }, { 12053, 10, -4 }, { -2696, 10, -4 }, { -9599, 10, -4 }, { -9599, 10, -4 }, { -2696, 10, -4 }, { -13641, 10, -4 }, { 39327, 10, -4 }, { 15027, 10, -4 }, { -20132, 10, -4 }, { -23374, 10, -4 }, { 47427, 10, -4 }, { 39327, 10, -4 }, { -46891, 10, -4 }, { -17292, 10, -4 }, { -45198, 10, -4 }, { -30398, 10, -4 }, { -4254, 10, -4 }, { -1112, 10, -4 }, { -9297, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 8, 8, 15, 16, 16, 17, 18, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 7, 20, 15, 19, 23, 17, 18, 19, 20, 22, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 547, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003C58 8000000000000001F000001E0404000000081CE1D606BE8793181408A901B5775606828820376A 3028D83BFF6CDA0F66FAE4B59F9739A8E6C619DAE9C7BF54020000000000000020000000000000 004000000000000000'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 "[5-[(2-methylsulfanylphenoxy)methyl]isoxazol-3-yl]-[4-(3-p yridyloxy)-1-piperidyl]methanone" }, { 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 "[5-[[2-(methylthio)phenoxy]methyl]-3-isoxazolyl]-[4-(3-pyr idinyloxy)-1-piperidinyl]methanone" }, { 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 "[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-p yridin-3-yloxypiperidin-1-yl)methanone" }, { 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 "[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-p yridin-3-yloxypiperidin-1-yl)methanone" }, { 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 "[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-p yridin-3-yloxypiperidin-1-yl)methanone" }, { 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 "[5-[[2-(methylthio)phenoxy]methyl]isoxazol-3-yl]-[4-(3-pyr idyloxy)piperidino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O4S/c1-30-21-7-3-2-6-20(21)27-15-18-13-19 (24-29-18)22(26)25-11-8-16(9-12-25)28-17-5-4-10-23-14-17/h2-7,10,13-14,16H,8-9 ,11-12,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXAUKTCDLMMHFK-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 { 33, 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 "425.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=CC=C1OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=CC=C1OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.14092740" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }