PC-Compounds ::= { { id { id cid 24819213 }, 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 }, element { 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 8, 15, 13, 6, 18, 20, 23, 11, 12, 13, 14, 19, 22, 9, 10, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 16, 17, 19, 18, 40, 21, 41, 20, 42, 43, 44, 22, 45, 46, 26, 27, 25, 26, 29, 28, 30, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { 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, double, single, double, single, single, single, single, single, double, single, single, single, 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, 54, 55 }, conformers { { x { { 100091, 10, -4 }, { 108751, 10, -4 }, { 80604, 10, -4 }, { 59781, 10, -4 }, { 100091, 10, -4 }, { 90385, 10, -4 }, { 126072, 10, -4 }, { 100091, 10, -4 }, { 91431, 10, -4 }, { 108751, 10, -4 }, { 91431, 10, -4 }, { 108751, 10, -4 }, { 100091, 10, -4 }, { 91431, 10, -4 }, { 108751, 10, -4 }, { 82295, 10, -4 }, { 108751, 10, -4 }, { 75604, 10, -4 }, { 117411, 10, -4 }, { 65659, 10, -4 }, { 117411, 10, -4 }, { 126072, 10, -4 }, { 49836, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 34013, 10, -4 }, { 31756, 10, -4 }, { 2, 10, 0 }, { 94722, 10, -4 }, { 8931, 10, -3 }, { 85325, 10, -4 }, { 114857, 10, -4 }, { 110872, 10, -4 }, { 85325, 10, -4 }, { 8931, 10, -3 }, { 110872, 10, -4 }, { 114857, 10, -4 }, { 81006, 10, -4 }, { 103382, 10, -4 }, { 117411, 10, -4 }, { 67368, 10, -4 }, { 60086, 10, -4 }, { 117411, 10, -4 }, { 131441, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 30368, 10, -4 }, { 3742, 10, -3 }, { 29234, 10, -4 }, { 26092, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { 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 }, { -27137, 10, -4 }, { 21227, 10, -4 }, { -26092, 10, -4 }, { 41227, 10, -4 }, { 36227, 10, -4 }, { -33137, 10, -4 }, { -22956, 10, -4 }, { -31046, 10, -4 }, { -24001, 10, -4 }, { -41227, 10, -4 }, { -40182, 10, -4 }, { -13821, 10, -4 }, { -30001, 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 }, { -18985, 10, -4 }, { -46891, 10, -4 }, { -45198, 10, -4 }, { -11299, 10, -4 }, { -8157, 10, -4 }, { -16342, 10, -4 }, { -23835, 10, -4 }, { -29353, 10, -4 }, { -36167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 7, 7, 14, 15, 15, 16, 17, 21, 23, 23, 24, 24, 25, 27 }, aid2 { 6, 18, 14, 19, 22, 16, 17, 19, 18, 21, 22, 26, 27, 25, 26, 28, 28 } } } } } }, 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 { 555, 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 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 6 }, { 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 '00000371E07B38000000000000000000000000000001600000003C58 8000000000000001F000001E00040000000C1CE19E063E8693181400A903B57756068288203762 2028D821FF6CDA0F66FAC4B59F9739A8E6C619DAE9C7BFD4920EA0000100001000004000020000 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 "[5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyrid yloxy)-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-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl]-[4-(3-pyrid inyloxy)-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-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrid in-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-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrid in-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-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrid in-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-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyrid yloxy)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/C23H25N3O4/c1-16-5-6-19(12-17(16)2)28-15-21-13-22 (25-30-21)23(27)26-10-7-18(8-11-26)29-20-4-3-9-24-14-20/h3-6,9,12-14,18H,7-8,1 0-11,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FJOGYEJMKCZEEM-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 { 35, 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 "407.18450629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 777, 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 "407.18450629" } }, 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 } } }