PC-Compounds ::= { { id { id cid 68937409 }, 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 }, 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, 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, 12, 13, 13, 13, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 14, 16, 18, 14, 21, 27, 23, 28, 7, 13, 19, 24, 17, 26, 10, 11, 12, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 38, 39, 16, 17, 20, 25, 22, 19, 24, 40, 21, 41, 23, 23, 42, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 91949, 10, -4 }, { 54804, 10, -4 }, { 93958, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74093, 10, -4 }, { 79193, 10, -4 }, { 5492, 10, -3 }, { 101881, 10, -4 }, { 111814, 10, -4 }, { 100721, 10, -4 }, { 103041, 10, -4 }, { 78055, 10, -4 }, { 87987, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 63406, 10, -4 }, { 64337, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 72588, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112533, 10, -4 }, { 117972, 10, -4 }, { 111094, 10, -4 }, { 106879, 10, -4 }, { 100002, 10, -4 }, { 94563, 10, -4 }, { 96883, 10, -4 }, { 103761, 10, -4 }, { 1092, 10, -2 }, { 78416, 10, -4 }, { 72022, 10, -4 }, { 59681, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73947, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 33013, 10, -4 }, { -376, 10, -3 }, { 15809, 10, -4 }, { -14106, 10, -4 }, { -34106, 10, -4 }, { 13489, 10, -4 }, { 4887, 10, -4 }, { -34452, 10, -4 }, { 34173, 10, -4 }, { 35333, 10, -4 }, { 44106, 10, -4 }, { 24241, 10, -4 }, { 22671, 10, -4 }, { 23831, 10, -4 }, { -19106, 10, -4 }, { -13759, 10, -4 }, { -29106, 10, -4 }, { 134, 10, -3 }, { 11297, 10, -4 }, { -14106, 10, -4 }, { -19106, 10, -4 }, { -34106, 10, -4 }, { -29106, 10, -4 }, { -2621, 10, -4 }, { -18897, 10, -4 }, { -29314, 10, -4 }, { -4106, 10, -4 }, { -44106, 10, -4 }, { 29175, 10, -4 }, { 36053, 10, -4 }, { 41491, 10, -4 }, { 44825, 10, -4 }, { 50264, 10, -4 }, { 43386, 10, -4 }, { 23521, 10, -4 }, { 18082, 10, -4 }, { 2496, 10, -3 }, { 2886, 10, -3 }, { 24101, 10, -4 }, { 15392, 10, -4 }, { -7906, 10, -4 }, { -40306, 10, -4 }, { -867, 10, -3 }, { -15777, 10, -4 }, { -32434, 10, -4 }, { -4106, 10, -4 }, { 2094, 10, -4 }, { -4106, 10, -4 }, { -44106, 10, -4 }, { -50306, 10, -4 }, { -44106, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 15, 15, 15, 16, 17, 18, 18, 20, 21, 22, 25 }, aid2 { 7, 19, 24, 17, 26, 16, 17, 20, 25, 22, 19, 24, 21, 23, 23, 26 } } } } } }, 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 { 527, 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 8 }, { 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 '00000371E07B38000000000000000000000000000001600000003C40 00000000000000B1FC00001E00080000000C4CC19E063ECEF2081400AA0334F74C04928C2031E2 2018D820BFEC980F26E2C4F1FB87BC2AE6C819DAE807F0F0BF0E20400102000240004080020400 048000000000000000'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 "tert-butyl 2-[4-[(6,7-dimethoxy-4-quinolyl)oxy]pyrazol-1-yl]acetate" }, { 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-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-1-pyrazolyl]acetic acid tert-butyl ester" }, { 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 "tert-butyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]acetate" }, { 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 "tert-butyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]acetate" }, { 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 "tert-butyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]ethanoate" }, { 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-[4-[(6,7-dimethoxy-4-quinolyl)oxy]pyrazol-1-yl]acetic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O5/c1-20(2,3)28-19(24)12-23-11-13(10-22-2 3)27-16-6-7-21-15-9-18(26-5)17(25-4)8-14(15)16/h6-11H,12H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DJKHGGRCWSZCRC-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { 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)(C)OC(=O)CN1C=C(C=N1)OC2=C3C=C(C(=CC3=NC=C2)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)(C)OC(=O)CN1C=C(C=N1)OC2=C3C=C(C(=CC3=NC=C2)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 { 847, 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 "385.16377084" } }, count { heavy-atom 28, 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 } } }