PC-Compounds ::= { { id { id cid 69222554 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 22, 27, 3, 8, 16, 9, 11, 19, 14, 25, 7, 8, 9, 10, 13, 12, 14, 11, 15, 17, 18, 28, 19, 29, 23, 21, 30, 20, 31, 22, 32, 20, 33, 34, 35, 22, 36, 24, 37, 26, 38, 26, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 50361, 10, -4 }, { 60301, 10, -4 }, { 55301, 10, -4 }, { 74916, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 47254, 10, -4 }, { 63349, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37469, 10, -4 }, { 63961, 10, -4 }, { 72854, 10, -4 }, { 37702, 10, -4 }, { 43682, 10, -4 }, { 37702, 10, -4 }, { 3079, 10, -3 }, { 63961, 10, -4 }, { 33897, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 80297, 10, -4 }, { 89802, 10, -4 }, { 84421, 10, -4 }, { 91864, 10, -4 }, { 20038, 10, -4 }, { 35543, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 45608, 10, -4 }, { 37773, 10, -4 }, { 24724, 10, -4 }, { 69331, 10, -4 }, { 29756, 10, -4 }, { 23284, 10, -4 }, { 79018, 10, -4 }, { 94417, 10, -4 }, { 857, 10, -2 }, { 97757, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -21513, 10, -4 }, { 2407, 10, -3 }, { 24027, 10, -4 }, { -21271, 10, -4 }, { 1673, 10, -4 }, { 8729, 10, -4 }, { -1271, 10, -4 }, { 14565, 10, -4 }, { 14565, 10, -4 }, { -6271, 10, -4 }, { -16271, 10, -4 }, { 12502, 10, -4 }, { -6271, 10, -4 }, { 11458, 10, -4 }, { -925, 10, -4 }, { 31513, 10, -4 }, { -21618, 10, -4 }, { 19946, 10, -4 }, { -16271, 10, -4 }, { 29451, 10, -4 }, { -6063, 10, -4 }, { -1648, 10, -3 }, { 18136, 10, -4 }, { 1503, 10, -3 }, { -1434, 10, -4 }, { 5245, 10, -4 }, { -31513, 10, -4 }, { 6609, 10, -4 }, { -3171, 10, -4 }, { 5275, 10, -4 }, { 37406, 10, -4 }, { -27818, 10, -4 }, { 18667, 10, -4 }, { -19371, 10, -4 }, { 34065, 10, -4 }, { -2943, 10, -4 }, { 24203, 10, -4 }, { 1917, 10, -3 }, { -75, 10, -2 }, { 3319, 10, -4 }, { -31537, 10, -4 }, { -37713, 10, -4 }, { -31489, 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 { 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 21, 23, 24, 25 }, aid2 { 3, 8, 16, 9, 11, 19, 14, 25, 8, 9, 10, 13, 12, 11, 15, 17, 18, 19, 23, 21, 20, 22, 20, 22, 24, 26, 26 } } } } } }, 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 { 503, 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 4 }, { 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 3 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C58 B1000000000058B1FE00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031A2 2018D8203E6C980C66E2C4F1DB94B42866C819C8E80790D0F30EA0000002000200004000000400 040000000000000000'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 "7-methoxy-4-[2-(2-pyridyl)pyrazolo[1,5-a]pyridin-3-yl]quin oline" }, { 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 "7-methoxy-4-[2-(2-pyridinyl)-3-pyrazolo[1,5-a]pyridinyl]qu inoline" }, { 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 "7-methoxy-4-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)qui noline" }, { 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 "7-methoxy-4-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)qui noline" }, { 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 "7-methoxy-4-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)qui noline" }, { 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 "7-methoxy-4-[2-(2-pyridyl)pyrazolo[1,5-a]pyridin-3-yl]quin oline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16N4O/c1-27-15-8-9-16-17(10-12-24-19(16)14-15 )21-20-7-3-5-13-26(20)25-22(21)18-6-2-4-11-23-18/h2-14H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UVMMQDACPRSWCJ-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 { 36, 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 "352.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { 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=NC=CC(=C2C=C1)C3=C4C=CC=CN4N=C3C5=CC=CC=N5" }, { 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=NC=CC(=C2C=C1)C3=C4C=CC=CN4N=C3C5=CC=CC=N5" }, { 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 { 523, 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 "352.13241115" } }, count { heavy-atom 27, 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 } } }