PC-Compounds ::= { { id { id cid 68984071 }, 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 }, element { f, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 12, 13, 15, 22, 19, 23, 26, 31, 25, 19, 20, 21, 25, 48, 10, 11, 12, 32, 11, 33, 34, 35, 36, 37, 38, 14, 15, 16, 39, 17, 18, 19, 18, 40, 41, 21, 23, 42, 43, 45, 46, 47, 44, 25, 26, 27, 28, 29, 49, 30, 50, 30, 51, 52, 53, 54 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 79978, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 72731, 10, -4 }, { 40197, 10, -4 }, { 42008, 10, -4 }, { 56551, 10, -4 }, { 5783, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 59641, 10, -4 }, { 53763, 10, -4 }, { 73301, 10, -4 }, { 69641, 10, -4 }, { 5602, 10, -3 }, { 51953, 10, -4 }, { 50142, 10, -4 }, { 65965, 10, -4 }, { 5421, 10, -3 }, { 70033, 10, -4 }, { 64155, 10, -4 }, { 34319, 10, -4 }, { 34384, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 78671, 10, -4 }, { 48623, 10, -4 }, { 49456, 10, -4 }, { 73285, 10, -4 }, { 70201, 10, -4 }, { 78671, 10, -4 }, { 76401, 10, -4 }, { 63997, 10, -4 }, { 6961, 10, -3 }, { 50565, 10, -4 }, { 66676, 10, -4 }, { 39335, 10, -4 }, { 30675, 10, -4 }, { 29303, 10, -4 } }, y { { 4951, 10, -3 }, { -41555, 10, -4 }, { -51555, 10, -4 }, { -5677, 10, -4 }, { 45329, 10, -4 }, { 28104, 10, -4 }, { -5677, 10, -4 }, { 21059, 10, -4 }, { -41555, 10, -4 }, { -41555, 10, -4 }, { -50216, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { -26555, 10, -4 }, { -41555, 10, -4 }, { -21555, 10, -4 }, { -36555, 10, -4 }, { -26555, 10, -4 }, { -11555, 10, -4 }, { 3833, 10, -4 }, { 11923, 10, -4 }, { -56555, 10, -4 }, { 3833, 10, -4 }, { 38284, 10, -4 }, { 29149, 10, -4 }, { 46374, 10, -4 }, { 3933, 10, -3 }, { 5551, 10, -3 }, { 48465, 10, -4 }, { 56555, 10, -4 }, { 53419, 10, -4 }, { -45939, 10, -4 }, { -3545, 10, -3 }, { -43676, 10, -4 }, { -54201, 10, -4 }, { -54201, 10, -4 }, { -31806, 10, -4 }, { -31806, 10, -4 }, { -23455, 10, -4 }, { -39655, 10, -4 }, { -23455, 10, -4 }, { 1539, 10, -3 }, { 7463, 10, -4 }, { 8849, 10, -4 }, { -61925, 10, -4 }, { -59655, 10, -4 }, { -51186, 10, -4 }, { 21707, 10, -4 }, { 34314, 10, -4 }, { 60526, 10, -4 }, { 62219, 10, -4 }, { 57064, 10, -4 }, { 58435, 10, -4 }, { 49775, 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, 7, 13, 13, 14, 15, 16, 17, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 19, 23, 19, 20, 14, 15, 16, 17, 18, 18, 23, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 592, 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 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 '00000371E07B39000000000000000000000018000001600000003060 0000000000000001D000001F00100000000D0CE19E0E328692C81440A8032D72D4048288202F62 200888A1BFACD80F66BE84B53B9F396AE6E6119AA987FAFC3ECE20000100000840004000020000 108000000000000000'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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl ]methyl]-5-fluoro-2-methoxy-benzamide" }, { 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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl] methyl]-5-fluoro-2-methoxybenzamide" }, { 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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3- oxazol-4-yl]methyl]-5-fluoro-2-methoxybenzamide" }, { 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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol- 4-yl]methyl]-5-fluoro-2-methoxybenzamide" }, { 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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol -4-yl]methyl]-5-fluoranyl-2-methoxy-benzamide" }, { 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 "N-[[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl ]methyl]-5-fluoro-2-methoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23FN2O5/c1-28-19-8-6-16(24)10-18(19)22(27)25- 11-17-13-31-23(26-17)15-5-7-20(29-2)21(9-15)30-12-14-3-4-14/h5-10,13-14H,3-4,1 1-12H2,1-2H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BQVUHEJFYWRNEJ-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 { 36, 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 "426.15910000" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23FN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)F)C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC)OCC4C C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)F)C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC)OCC4C 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 { 828, 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 "426.15910000" } }, count { heavy-atom 31, 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 } } }