PC-Compounds ::= { { id { id cid 69019222 }, 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, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 31, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 26, 26, 19, 24, 31, 34, 32, 35, 8, 10, 11, 13, 15, 27, 33, 12, 14, 17, 18, 15, 16, 36, 37, 38, 19, 39, 40, 20, 41, 21, 42, 22, 43, 20, 44, 23, 45, 23, 46, 26, 25, 28, 27, 29, 30, 33, 47, 31, 48, 32, 49, 32, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 13, parity any, type tetrahedral } }, 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 { { 79234, 10, -4 }, { 68157, 10, -4 }, { 59366, 10, -4 }, { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 73872, 10, -4 }, { 83747, 10, -4 }, { 5492, 10, -3 }, { 71893, 10, -4 }, { 72729, 10, -4 }, { 8061, 10, -3 }, { 64071, 10, -4 }, { 63291, 10, -4 }, { 87903, 10, -4 }, { 80726, 10, -4 }, { 80761, 10, -4 }, { 63554, 10, -4 }, { 63406, 10, -4 }, { 72124, 10, -4 }, { 79618, 10, -4 }, { 62411, 10, -4 }, { 70443, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 693, 10, -2 }, { 45981, 10, -4 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 653, 10, -2 }, { 57994, 10, -4 }, { 62841, 10, -4 }, { 57886, 10, -4 }, { 93984, 10, -4 }, { 86131, 10, -4 }, { 8645, 10, -3 }, { 58574, 10, -4 }, { 72196, 10, -4 }, { 84598, 10, -4 }, { 56723, 10, -4 }, { 69338, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 51188, 10, -4 }, { 59979, 10, -4 }, { 48902, 10, -4 }, { -19634, 10, -4 }, { -29979, 10, -4 }, { -49979, 10, -4 }, { 10307, 10, -4 }, { 11452, 10, -4 }, { -50326, 10, -4 }, { 565, 10, -4 }, { 20242, 10, -4 }, { -4334, 10, -4 }, { 1229, 10, -3 }, { -4534, 10, -4 }, { 2422, 10, -4 }, { -14333, 10, -4 }, { 26199, 10, -4 }, { 24219, 10, -4 }, { -14534, 10, -4 }, { -19433, 10, -4 }, { 36133, 10, -4 }, { 34153, 10, -4 }, { 4011, 10, -3 }, { -29633, 10, -4 }, { -34979, 10, -4 }, { 50045, 10, -4 }, { -44979, 10, -4 }, { -34771, 10, -4 }, { -29979, 10, -4 }, { -49979, 10, -4 }, { -34979, 10, -4 }, { -44979, 10, -4 }, { -45188, 10, -4 }, { -19979, 10, -4 }, { -59979, 10, -4 }, { 18367, 10, -4 }, { 13519, 10, -4 }, { 6213, 10, -4 }, { -1497, 10, -4 }, { 1213, 10, -4 }, { -17371, 10, -4 }, { 23733, 10, -4 }, { 20526, 10, -4 }, { -25633, 10, -4 }, { 39827, 10, -4 }, { 36619, 10, -4 }, { -31651, 10, -4 }, { -23779, 10, -4 }, { -56179, 10, -4 }, { -48308, 10, -4 }, { -19979, 10, -4 }, { -13779, 10, -4 }, { -19979, 10, -4 }, { -59979, 10, -4 }, { -66179, 10, -4 }, { -59979, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 10, 11, 11, 12, 14, 16, 17, 18, 19, 21, 22, 24, 24, 25, 25, 27, 28, 29, 30, 31 }, aid2 { 13, 27, 33, 12, 14, 17, 18, 16, 19, 20, 21, 22, 20, 23, 23, 25, 28, 27, 29, 30, 33, 31, 32, 32 } } } } } }, charge 1, 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 { 76, 10, 1 } }, { 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 8 }, { 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 5 }, { 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 '00000371E07B31800000000000000000000000000001000000003C60 C1000000000040B1F400001F00080000000C0CC19E163EC6F3081400A00334674400928C203122 2018D8203EEC980D26E2C4B19B86382AE6C819CAE807F0F0BF0E28400102000240005080020400 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 "6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]ind azol-1-ium-6-yl]oxy-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 "6,7-dimethoxy-4-[[1-methyl-1-[4-(trifluoromethyl)phenyl]-6 -indazol-1-iumyl]oxy]quinoline" }, { 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 "6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]ind azol-1-ium-6-yl]oxyquinoline" }, { 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 "6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]ind azol-1-ium-6-yl]oxyquinoline" }, { 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 "6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]ind azol-1-ium-6-yl]oxy-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 "6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]ind azol-1-ium-6-yl]oxy-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/C26H21F3N3O3/c1-32(18-7-5-17(6-8-18)26(27,28)29)2 2-12-19(9-4-16(22)15-31-32)35-23-10-11-30-21-14-25(34-3)24(33-2)13-20(21)23/h4 -15H,1-3H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DPTNVLFJTOFQEA-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 { 55, 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 "480.15350103" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21F3N3O3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1(C2=C(C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)C=N1)C5= CC=C(C=C5)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1(C2=C(C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)C=N1)C5= CC=C(C=C5)C(F)(F)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 { 529, 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 "480.15350103" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }