PC-Compounds ::= { { id { id cid 11717091 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 22, 3, 18, 41, 20, 21, 25, 6, 10, 11, 27, 8, 9, 12, 14, 15, 14, 28, 15, 29, 30, 31, 32, 33, 34, 35, 17, 16, 17, 19, 36, 37, 18, 20, 38, 21, 22, 39, 40, 23, 42, 24, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 52282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63871, 10, -4 }, { 80622, 10, -4 }, { 80052, 10, -4 }, { 54361, 10, -4 }, { 80622, 10, -4 }, { 46929, 10, -4 }, { 37419, 10, -4 }, { 42771, 10, -4 }, { 3534, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 85948, 10, -4 }, { 63317, 10, -4 }, { 85991, 10, -4 }, { 48218, 10, -4 }, { 32811, 10, -4 }, { 41482, 10, -4 }, { 29443, 10, -4 } }, y { { -12702, 10, -4 }, { 32686, 10, -4 }, { 32686, 10, -4 }, { 10304, 10, -4 }, { -27702, 10, -4 }, { -22702, 10, -4 }, { -12702, 10, -4 }, { -27702, 10, -4 }, { -12702, 10, -4 }, { -37702, 10, -4 }, { -22702, 10, -4 }, { -7702, 10, -4 }, { 7298, 10, -4 }, { -22702, 10, -4 }, { -7702, 10, -4 }, { 17298, 10, -4 }, { 2298, 10, -4 }, { 23176, 10, -4 }, { 2298, 10, -4 }, { 23176, 10, -4 }, { 20086, 10, -4 }, { -7702, 10, -4 }, { 26777, 10, -4 }, { 23687, 10, -4 }, { 7214, 10, -4 }, { 13905, 10, -4 }, { -21502, 10, -4 }, { -33902, 10, -4 }, { -9602, 10, -4 }, { -37702, 10, -4 }, { -43902, 10, -4 }, { -37702, 10, -4 }, { -17333, 10, -4 }, { -19602, 10, -4 }, { -28072, 10, -4 }, { -25802, 10, -4 }, { -1502, 10, -4 }, { 5398, 10, -4 }, { 5398, 10, -4 }, { 2126, 10, -3 }, { 37702, 10, -4 }, { -10802, 10, -4 }, { 32841, 10, -4 }, { 27835, 10, -4 }, { 1149, 10, -4 }, { 11989, 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 }, aid1 { 1, 1, 2, 2, 3, 4, 4, 6, 6, 7, 7, 8, 9, 12, 13, 13, 16, 16, 19, 21, 23, 24, 25 }, aid2 { 12, 22, 3, 18, 20, 21, 25, 8, 9, 14, 15, 14, 15, 17, 17, 19, 18, 20, 22, 23, 24, 26, 26 } } } } } }, 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 { 432, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B80000000000000000000000000000001600000003C58 8000000000000001FC00001C00180000000D08C11E043E80926B1000A203346744009284203182 2018F9203864980860E2C0D1D194A408608800C8C8071080C00EC0000000000000008000000000 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 "2-(4-isopropylphenyl)-4-[5-(2-pyridyl)-1H-pyrazol-4-yl]pyr idine" }, { 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 "2-(4-propan-2-ylphenyl)-4-[5-(2-pyridinyl)-1H-pyrazol-4-yl ]pyridine" }, { 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 "2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1H-pyrazo l-4-yl)pyridine" }, { 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 "2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1H-pyrazol-4-yl) pyridine" }, { 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 "2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1H-pyrazol-4-yl) pyridine" }, { 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 "2-p-cumenyl-4-[5-(2-pyridyl)-1H-pyrazol-4-yl]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20N4/c1-15(2)16-6-8-17(9-7-16)21-13-18(10-12- 24-21)19-14-25-26-22(19)20-5-3-4-11-23-20/h3-15H,1-2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMRIQAPFNJVYQI-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 { 42, 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 "340.16879665" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.4" }, { 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)C1=CC=C(C=C1)C2=NC=CC(=C2)C3=C(NN=C3)C4=CC=CC=N4" }, { 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)C1=CC=C(C=C1)C2=NC=CC(=C2)C3=C(NN=C3)C4=CC=CC=N4" }, { 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 { 545, 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 "340.16879665" } }, count { heavy-atom 26, 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 } } }