PC-Compounds ::= { { id { id cid 59026356 }, 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 { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 16, 24, 18, 29, 27, 30, 6, 12, 14, 17, 8, 13, 21, 10, 13, 15, 11, 21, 14, 17, 20, 31, 32, 19, 33, 16, 34, 18, 35, 19, 36, 22, 23, 37, 25, 38, 26, 39, 27, 40, 41, 28, 44, 28, 45, 42, 43, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, 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 { { 94143, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 84268, 10, -4 }, { 94267, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 78297, 10, -4 }, { 80622, 10, -4 }, { 81288, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97467, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 82258, 10, -4 }, { 98622, 10, -4 }, { 76287, 10, -4 }, { 92191, 10, -4 }, { 45981, 10, -4 }, { 80249, 10, -4 }, { 96152, 10, -4 }, { 3732, 10, -3 }, { 90181, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 73117, 10, -4 }, { 74042, 10, -4 }, { 75414, 10, -4 }, { 71962, 10, -4 }, { 103386, 10, -4 }, { 71962, 10, -4 }, { 103979, 10, -4 }, { 70129, 10, -4 }, { 95893, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 76547, 10, -4 }, { 10231, 10, -3 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 50212, 10, -4 }, { -20212, 10, -4 }, { -40212, 10, -4 }, { -25212, 10, -4 }, { 5463, 10, -4 }, { 5579, 10, -4 }, { -40559, 10, -4 }, { -3542, 10, -3 }, { -25212, 10, -4 }, { -19866, 10, -4 }, { -9866, 10, -4 }, { 13485, 10, -4 }, { -35212, 10, -4 }, { -4082, 10, -4 }, { -20212, 10, -4 }, { -25212, 10, -4 }, { -3895, 10, -4 }, { -35212, 10, -4 }, { -40212, 10, -4 }, { 22667, 10, -4 }, { -25004, 10, -4 }, { 30688, 10, -4 }, { 23827, 10, -4 }, { -25212, 10, -4 }, { 3987, 10, -3 }, { 33009, 10, -4 }, { -20212, 10, -4 }, { 4103, 10, -3 }, { -50212, 10, -4 }, { -20212, 10, -4 }, { 16892, 10, -4 }, { 8975, 10, -4 }, { -6066, 10, -4 }, { -14012, 10, -4 }, { -5743, 10, -4 }, { -46412, 10, -4 }, { -21883, 10, -4 }, { 29969, 10, -4 }, { 18854, 10, -4 }, { -29962, 10, -4 }, { -29962, 10, -4 }, { -15463, 10, -4 }, { -15463, 10, -4 }, { 44844, 10, -4 }, { 33728, 10, -4 }, { -50212, 10, -4 }, { -56412, 10, -4 }, { -50212, 10, -4 }, { -14843, 10, -4 }, { -17112, 10, -4 }, { -25582, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 13, 15, 16, 18, 20, 20, 22, 23, 25, 26 }, aid2 { 6, 14, 17, 8, 13, 21, 10, 13, 15, 21, 14, 17, 19, 16, 18, 19, 22, 23, 25, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 523, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB1000000000000000000000000000001600000003C60 80000000000000B1FC00001F00080000000C0CE19E0E3EC6F2080400A20334674400920C0031A2 0018D8203EEC980D26A2C4F1DB86BC2AE6C819CAE807B0D0F10EA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2- methoxyethoxy)cinnoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-7-methoxy-6-(2- methoxyethoxy)cinnoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2- methoxyethoxy)cinnoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2- methoxyethoxy)cinnoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-6-(2- methoxyethoxy)cinnoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-(4-fluorobenzyl)pyrazol-4-yl]-7-methoxy-6-(2-methoxye thoxy)cinnoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21FN4O3/c1-28-7-8-30-22-9-18-19(12-24-26-20(1 8)10-21(22)29-2)16-11-25-27(14-16)13-15-3-5-17(23)6-4-15/h3-6,9-12,14H,7-8,13H 2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ARJVHRVQTJGTKS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.15976871" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21FN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)CC4=CC=C(C=C4)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)CC4=CC=C(C=C4)F)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 713, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.15976871" } }, 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 } } }