PC-Compounds ::= { { id { id cid 69224316 }, 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 }, element { 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, c, c, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 29, 20, 30, 4, 9, 17, 10, 12, 21, 14, 25, 8, 9, 10, 11, 13, 15, 14, 12, 16, 18, 21, 31, 24, 22, 32, 19, 33, 23, 34, 20, 35, 20, 36, 23, 37, 38, 26, 39, 27, 28, 27, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 58347, 10, -4 }, { 68288, 10, -4 }, { 6358, 10, -3 }, { 8316, 10, -3 }, { 63465, 10, -4 }, { 6358, 10, -3 }, { 5535, 10, -3 }, { 71444, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 80985, 10, -4 }, { 4559, 10, -3 }, { 45981, 10, -4 }, { 51583, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 38826, 10, -4 }, { 41822, 10, -4 }, { 8835, 10, -3 }, { 927, 10, -2 }, { 9789, 10, -3 }, { 100066, 10, -4 }, { 94876, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 77998, 10, -4 }, { 43732, 10, -4 }, { 45981, 10, -4 }, { 53441, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 32774, 10, -4 }, { 37629, 10, -4 }, { 87001, 10, -4 }, { 102457, 10, -4 }, { 105981, 10, -4 }, { 88824, 10, -4 }, { 96224, 10, -4 }, { 100927, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -1497, 10, -4 }, { -21497, 10, -4 }, { 24132, 10, -4 }, { 24204, 10, -4 }, { -21844, 10, -4 }, { 202, 10, -3 }, { 8849, 10, -4 }, { -1151, 10, -4 }, { 14591, 10, -4 }, { 14777, 10, -4 }, { -6497, 10, -4 }, { -16497, 10, -4 }, { -6289, 10, -4 }, { 11781, 10, -4 }, { 12416, 10, -4 }, { -1497, 10, -4 }, { 31497, 10, -4 }, { -21497, 10, -4 }, { -6497, 10, -4 }, { -16497, 10, -4 }, { -16705, 10, -4 }, { 19782, 10, -4 }, { 29322, 10, -4 }, { 18545, 10, -4 }, { -976, 10, -4 }, { 15549, 10, -4 }, { 5788, 10, -4 }, { -10737, 10, -4 }, { -6497, 10, -4 }, { -31497, 10, -4 }, { -3168, 10, -4 }, { 6501, 10, -4 }, { 4703, 10, -4 }, { 37412, 10, -4 }, { -27697, 10, -4 }, { -19826, 10, -4 }, { 18433, 10, -4 }, { 33888, 10, -4 }, { 24597, 10, -4 }, { 19742, 10, -4 }, { 393, 10, -3 }, { -12085, 10, -4 }, { -16788, 10, -4 }, { -9388, 10, -4 }, { -1128, 10, -4 }, { -9597, 10, -4 }, { -11866, 10, -4 }, { -31497, 10, -4 }, { -37697, 10, -4 }, { -31497, 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 }, aid1 { 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 22, 24, 25, 26 }, aid2 { 4, 9, 17, 10, 12, 21, 14, 25, 9, 10, 11, 13, 15, 12, 16, 18, 21, 24, 22, 19, 23, 20, 20, 23, 26, 27, 27 } } } } } }, 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 { 577, 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 5 }, { 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 4 }, { 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 B1000000000058B1FE00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031A2 2018D8203EEC980D66E2C4F1DB94B42A66C819CAE807B0D0F30EA0400102000240004080020400 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-[2-(6-methyl-2-pyridyl)pyrazolo[1,5-a]pyri din-3-yl]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-[2-(6-methyl-2-pyridinyl)-3-pyrazolo[1,5-a ]pyridinyl]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-[2-(6-methylpyridin-2-yl)pyrazolo[1,5-a]py ridin-3-yl]quinoline" }, { 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-[2-(6-methylpyridin-2-yl)pyrazolo[1,5-a]py ridin-3-yl]quinoline" }, { 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-[2-(6-methylpyridin-2-yl)pyrazolo[1,5-a]py ridin-3-yl]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-[2-(6-methyl-2-pyridyl)pyrazolo[1,5-a]pyri din-3-yl]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/C24H20N4O2/c1-15-7-6-8-18(26-15)24-23(20-9-4-5-12 -28(20)27-24)16-10-11-25-19-14-22(30-3)21(29-2)13-17(16)19/h4-14H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SKEVAOXQBKPQSC-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 { 39, 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 "396.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { 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(=CC=C1)C2=NN3C=CC=CC3=C2C4=C5C=C(C(=CC5=NC=C4)OC)OC" }, { 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(=CC=C1)C2=NN3C=CC=CC3=C2C4=C5C=C(C(=CC5=NC=C4)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 615, 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 "396.15862589" } }, 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 } } }