PC-Compounds ::= { { id { id cid 72120631 }, 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 }, element { f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 27, 9, 15, 34, 5, 12, 18, 15, 16, 24, 19, 20, 8, 9, 28, 29, 10, 11, 30, 31, 13, 32, 14, 33, 13, 14, 35, 36, 19, 17, 20, 21, 22, 23, 37, 38, 39, 25, 40, 26, 41, 24, 42, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 141719, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 133629, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 14341, 10, -3 }, { 14841, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 80622, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129021, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 145932, 10, -4 }, { 154576, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -23512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { 742, 10, -3 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { -3512, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 6488, 10, -4 }, { 6488, 10, -4 }, { -3512, 10, -4 }, { 11488, 10, -4 }, { -3512, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 21433, 10, -4 }, { 6488, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { -3512, 10, -4 }, { 23512, 10, -4 }, { 14852, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { -13262, 10, -4 }, { -13262, 10, -4 }, { 1237, 10, -4 }, { 1237, 10, -4 }, { -14712, 10, -4 }, { 9588, 10, -4 }, { -14712, 10, -4 }, { -6612, 10, -4 }, { 17688, 10, -4 }, { 25582, 10, -4 }, { 9588, 10, -4 }, { 9588, 10, -4 }, { -21612, 10, -4 }, { 2688, 10, -4 }, { 29176, 10, -4 }, { 14204, 10, -4 }, { -29712, 10, -4 }, { -5412, 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 { 3, 3, 4, 4, 5, 6, 6, 8, 8, 10, 11, 12, 12, 15, 16, 17, 17, 18, 21, 22, 23, 25, 26 }, aid2 { 5, 18, 15, 16, 24, 19, 20, 10, 11, 13, 14, 13, 14, 19, 20, 21, 22, 23, 25, 26, 24, 27, 27 } } } } } }, 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 { 434, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07B81000000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C08C11E0C3DF092C81000A2033667640092842D3192 2019D8A03874988860E2C0D9D194A408689802C8C8271080800E08000000000000001000000000 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 "6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazi n-2-amine" }, { 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 "6-(4-fluorophenyl)-N-[2-[4-(1-pyrazolyl)phenyl]ethyl]-2-py razinamine" }, { 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 "6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl ]pyrazin-2-amine" }, { 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 "6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazi n-2-amine" }, { 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 "6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazi n-2-amine" }, { 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 "[6-(4-fluorophenyl)pyrazin-2-yl]-[2-(4-pyrazol-1-ylphenyl) ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H18FN5/c22-18-6-4-17(5-7-18)20-14-23-15-21(26- 20)24-12-10-16-2-8-19(9-3-16)27-13-1-11-25-27/h1-9,11,13-15H,10,12H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZLISEWVLTCVIBZ-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 { 38, 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 "359.15462376" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18FN5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(N=C1)C2=CC=C(C=C2)CCNC3=NC(=CN=C3)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(N=C1)C2=CC=C(C=C2)CCNC3=NC(=CN=C3)C4=CC=C(C=C4)F" }, { 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 { 556, 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 "359.15462376" } }, 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 } } }