PC-Compounds ::= { { id { id cid 57756606 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 18, 28, 21, 29, 6, 8, 23, 9, 20, 15, 14, 26, 9, 13, 11, 12, 14, 16, 17, 22, 15, 30, 19, 25, 18, 31, 24, 32, 21, 21, 33, 24, 27, 26, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, 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 { { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45486, 10, -4 }, { 71893, 10, -4 }, { 38709, 10, -4 }, { 5492, 10, -3 }, { 54573, 10, -4 }, { 63291, 10, -4 }, { 45981, 10, -4 }, { 63406, 10, -4 }, { 5492, 10, -3 }, { 53413, 10, -4 }, { 45981, 10, -4 }, { 43608, 10, -4 }, { 3732, 10, -3 }, { 72124, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 8061, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 4352, 10, -3 }, { 80726, 10, -4 }, { 39436, 10, -4 }, { 63981, 10, -4 }, { 89212, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57972, 10, -4 }, { 3732, 10, -3 }, { 72196, 10, -4 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 37441, 10, -4 }, { 42301, 10, -4 }, { 49599, 10, -4 }, { 86131, 10, -4 }, { 4507, 10, -3 }, { 36848, 10, -4 }, { 33801, 10, -4 }, { 69338, 10, -4 }, { 92374, 10, -4 }, { 94545, 10, -4 }, { 8605, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -319, 10, -4 }, { -10665, 10, -4 }, { -30665, 10, -4 }, { 15506, 10, -4 }, { 1988, 10, -3 }, { 2286, 10, -3 }, { -31012, 10, -4 }, { 19679, 10, -4 }, { 1478, 10, -3 }, { -15665, 10, -4 }, { 478, 10, -3 }, { -10319, 10, -4 }, { 29612, 10, -4 }, { -25665, 10, -4 }, { 31578, 10, -4 }, { -10665, 10, -4 }, { -119, 10, -4 }, { -15665, 10, -4 }, { -30665, 10, -4 }, { 1498, 10, -3 }, { -25665, 10, -4 }, { -15457, 10, -4 }, { 5702, 10, -4 }, { 4981, 10, -4 }, { 40665, 10, -4 }, { -25873, 10, -4 }, { 2008, 10, -3 }, { -665, 10, -4 }, { -40665, 10, -4 }, { 33813, 10, -4 }, { -4465, 10, -4 }, { -6319, 10, -4 }, { -36865, 10, -4 }, { -12337, 10, -4 }, { 692, 10, -3 }, { -377, 10, -4 }, { 4483, 10, -4 }, { 1943, 10, -4 }, { 43252, 10, -4 }, { 463, 10, -2 }, { 38078, 10, -4 }, { -28994, 10, -4 }, { 14747, 10, -4 }, { 23242, 10, -4 }, { 25413, 10, -4 }, { -665, 10, -4 }, { 5535, 10, -4 }, { -665, 10, -4 }, { -40665, 10, -4 }, { -46865, 10, -4 }, { -40665, 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 { 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 22 }, aid2 { 6, 8, 9, 20, 15, 14, 26, 13, 11, 12, 14, 16, 17, 22, 15, 19, 18, 24, 21, 21, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 538, 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 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 '00000371E07BB0000000000000000000000000000001600000003C58 80000000000000B1FE00001E00080000000C0CC19E063EC6F2081400A20334674404928C2031E2 2018D8203FEC980F66E2C4F1DB97BC2AE6C819DAE807F0F0BF0E20400102000240004080020400 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-(2,5-dimethylpyrazol-3-yl)-6-methyl-3-pyridyl]oxy]-6 ,7-dimethoxy-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-(2,5-dimethyl-3-pyrazolyl)-6-methyl-3-pyridinyl]oxy] -6,7-dimethoxyquinoline" }, { 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-(2,5-dimethylpyrazol-3-yl)-6-methylpyridin-3-yl]oxy-6 ,7-dimethoxyquinoline" }, { 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-(2,5-dimethylpyrazol-3-yl)-6-methylpyridin-3-yl]oxy-6 ,7-dimethoxyquinoline" }, { 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-(2,5-dimethylpyrazol-3-yl)-6-methyl-pyridin-3-yl]oxy- 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-(2,5-dimethylpyrazol-3-yl)-6-methyl-3-pyridyl]oxy]-6 ,7-dimethoxy-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/C22H22N4O3/c1-13-6-7-19(22(24-13)17-10-14(2)25-26 (17)3)29-18-8-9-23-16-12-21(28-5)20(27-4)11-15(16)18/h6-12H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CFDJDBYKGMZTQF-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 { 34, 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 "390.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CC(=NN4C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CC(=NN4C)C" }, { 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 { 713, 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 "390.16919058" } }, count { heavy-atom 29, 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 } } }