PC-Compounds ::= { { id { id cid 69817625 }, 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 }, 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, 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, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 22, 4, 7, 13, 9, 10, 19, 17, 22, 43, 11, 12, 32, 9, 10, 14, 15, 16, 33, 34, 35, 36, 37, 38, 18, 17, 39, 18, 40, 20, 21, 19, 41, 42, 23, 44, 24, 45, 26, 25, 46, 25, 47, 48, 27, 28, 29, 49, 30, 50, 31, 51, 31, 52, 53 }, order { double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 45, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { 288, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 31, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 }, { -212, 10, -2 }, { -119, 10, -2 }, { -62, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { 181, 10, -2 }, { -188, 10, -2 }, { -431, 10, -2 }, { -269, 10, -2 }, { -512, 10, -2 }, { -431, 10, -2 } }, 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 }, aid1 { 3, 3, 4, 5, 5, 8, 8, 9, 13, 14, 15, 16, 16, 17, 20, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 4, 13, 9, 10, 19, 10, 14, 15, 18, 17, 18, 20, 21, 19, 23, 24, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 704, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000001D000001E00180000000C28C19E043EC092C81000A803357754009280203512 201AD8213874D80860F2C09591942108609E00C8C9871888C08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(1-isopropyl-6-oxo-pyridazin-3-yl)-6-phenyl-3-pyridyl ]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(6-oxo-1-propan-2-yl-3-pyridazinyl)-6-phenyl-3-pyridi nyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-phenylpy ridin-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-phenylpyridin-3 -yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(6-oxidanylidene-1-propan-2-yl-pyridazin-3-yl)-6-phen yl-pyridin-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-(1-isopropyl-6-keto-pyridazin-3-yl)-6-phenyl-3-pyridy l]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H22N4O2/c1-17(2)29-23(30)14-13-22(28-29)21-15- 20(27-25(31)19-11-7-4-8-12-19)16-26-24(21)18-9-5-3-6-10-18/h3-17H,1-2H3,(H,27, 31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FWOVCGWKJDZQSQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C(=O)C=CC(=N1)C2=C(N=CC(=C2)NC(=O)C3=CC=CC=C3)C4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C(=O)C=CC(=N1)C2=C(N=CC(=C2)NC(=O)C3=CC=CC=C3)C4=CC =CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 747, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.17427596" } }, count { heavy-atom 31, 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 } } }