PC-Compounds ::= { { id { id cid 68866361 }, 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, 56 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 24, 13, 19, 23, 33, 27, 34, 7, 11, 30, 18, 29, 32, 10, 14, 15, 11, 16, 17, 20, 21, 35, 36, 13, 18, 22, 28, 16, 37, 17, 38, 39, 40, 26, 24, 25, 24, 41, 25, 42, 23, 43, 27, 45, 27, 44, 29, 46, 47, 31, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 54573, 10, -4 }, { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 114902, 10, -4 }, { 5492, 10, -3 }, { 122924, 10, -4 }, { 89212, 10, -4 }, { 106416, 10, -4 }, { 8061, 10, -3 }, { 115018, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 89096, 10, -4 }, { 9793, 10, -3 }, { 97698, 10, -4 }, { 106531, 10, -4 }, { 45981, 10, -4 }, { 63406, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63291, 10, -4 }, { 72124, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 106744, 10, -4 }, { 109724, 10, -4 }, { 119724, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 117205, 10, -4 }, { 121111, 10, -4 }, { 83692, 10, -4 }, { 98001, 10, -4 }, { 97626, 10, -4 }, { 111936, 10, -4 }, { 71821, 10, -4 }, { 86131, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72196, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 10087, 10, -3 }, { 106022, 10, -4 }, { 12331, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 96, 10, -2 }, { -10399, 10, -4 }, { -20745, 10, -4 }, { -40745, 10, -4 }, { 35299, 10, -4 }, { -41091, 10, -4 }, { 4127, 10, -3 }, { 10001, 10, -4 }, { 202, 10, -2 }, { 4901, 10, -4 }, { 253, 10, -2 }, { -25745, 10, -4 }, { -20398, 10, -4 }, { 2, 10, 0 }, { 5101, 10, -4 }, { 251, 10, -2 }, { 10201, 10, -4 }, { -35745, 10, -4 }, { -5299, 10, -4 }, { 98, 10, -2 }, { -5099, 10, -4 }, { -20745, 10, -4 }, { -25745, 10, -4 }, { 4701, 10, -4 }, { -10198, 10, -4 }, { -40745, 10, -4 }, { -35745, 10, -4 }, { -25536, 10, -4 }, { -35953, 10, -4 }, { 41083, 10, -4 }, { 50629, 10, -4 }, { 50745, 10, -4 }, { -10745, 10, -4 }, { -50745, 10, -4 }, { 19499, 10, -4 }, { 26447, 10, -4 }, { 23038, 10, -4 }, { -1098, 10, -4 }, { 31299, 10, -4 }, { 7163, 10, -4 }, { 16, 10, -1 }, { -8136, 10, -4 }, { -14545, 10, -4 }, { -46945, 10, -4 }, { -16398, 10, -4 }, { -22416, 10, -4 }, { -39073, 10, -4 }, { 39099, 10, -4 }, { 55602, 10, -4 }, { 55802, 10, -4 }, { -10745, 10, -4 }, { -4545, 10, -4 }, { -10745, 10, -4 }, { -50745, 10, -4 }, { -56945, 10, -4 }, { -50745, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 14, 15, 18, 19, 19, 20, 21, 22, 23, 26, 28, 30, 31 }, aid2 { 7, 30, 18, 29, 32, 14, 15, 16, 17, 20, 21, 13, 18, 22, 28, 16, 17, 26, 24, 25, 24, 25, 23, 27, 27, 29, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 634, 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 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 '00000371E07B31000000000000000000000000000001600000003C60 C1000000000000B1FC00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2031A2 2018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0EE040010200024000C080020400 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 "4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-d imethoxy-quinoline" }, { 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 "4-[2-fluoro-4-[4-(1-pyrazolylmethyl)phenyl]phenoxy]-6,7-di methoxyquinoline" }, { 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 "4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-d imethoxyquinoline" }, { 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 "4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-d imethoxyquinoline" }, { 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 "4-[2-fluoranyl-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6, 7-dimethoxy-quinoline" }, { 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 "4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-d imethoxy-quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H22FN3O3/c1-32-26-15-21-23(16-27(26)33-2)29-12 -10-24(21)34-25-9-8-20(14-22(25)28)19-6-4-18(5-7-19)17-31-13-3-11-30-31/h3-16H ,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JZZRQMYAZHDJPE-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 { 53, 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 "455.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C= CC=N5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C= CC=N5)F" }, { 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 { 584, 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 "455.16451973" } }, count { heavy-atom 34, 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 } } }