PC-Compounds ::= { { id { id cid 24939268 }, 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, 54, 55, 56, 57, 58, 59 }, element { s, f, o, o, o, o, o, n, n, 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, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 24, 24, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 6, 7, 32, 35, 30, 11, 20, 12, 12, 18, 19, 21, 20, 23, 21, 26, 23, 22, 25, 26, 25, 29, 53, 16, 17, 20, 36, 18, 37, 38, 19, 39, 40, 41, 42, 43, 44, 22, 25, 24, 27, 28, 45, 46, 47, 48, 49, 50, 51, 52, 30, 31, 33, 34, 54, 33, 34, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 133059, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 97942, 10, -4 }, { 124968, 10, -4 }, { 89282, 10, -4 }, { 13975, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 13475, 10, -3 }, { 138817, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 148762, 10, -4 }, { 132939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 120632, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 141339, 10, -4 }, { 80622, 10, -4 }, { 14941, 10, -3 }, { 154928, 10, -4 }, { 148114, 10, -4 }, { 137955, 10, -4 }, { 129295, 10, -4 }, { 127923, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -27795, 10, -4 }, { 2205, 10, -4 }, { 3138, 10, -4 }, { 7205, 10, -4 }, { 7205, 10, -4 }, { -19135, 10, -4 }, { -36455, 10, -4 }, { -7795, 10, -4 }, { 1715, 10, -3 }, { -22795, 10, -4 }, { 10569, 10, -4 }, { 2205, 10, -4 }, { -22795, 10, -4 }, { -7795, 10, -4 }, { 2205, 10, -4 }, { -7795, 10, -4 }, { 7205, 10, -4 }, { -12795, 10, -4 }, { 2205, 10, -4 }, { 7205, 10, -4 }, { -12795, 10, -4 }, { -7795, 10, -4 }, { 1923, 10, -3 }, { 28365, 10, -4 }, { -12795, 10, -4 }, { -27795, 10, -4 }, { 2941, 10, -3 }, { 36455, 10, -4 }, { -12795, 10, -4 }, { -7795, 10, -4 }, { -22795, 10, -4 }, { -22795, 10, -4 }, { -12795, 10, -4 }, { -27795, 10, -4 }, { -32795, 10, -4 }, { -895, 10, -4 }, { -13621, 10, -4 }, { -6718, 10, -4 }, { 11955, 10, -4 }, { 11955, 10, -4 }, { -17544, 10, -4 }, { -17544, 10, -4 }, { 8031, 10, -4 }, { 1129, 10, -4 }, { 34029, 10, -4 }, { -33995, 10, -4 }, { 23244, 10, -4 }, { 30058, 10, -4 }, { 35576, 10, -4 }, { 40099, 10, -4 }, { 41471, 10, -4 }, { 32811, 10, -4 }, { -1595, 10, -4 }, { -25895, 10, -4 }, { -9695, 10, -4 }, { -33995, 10, -4 }, { -27426, 10, -4 }, { -35895, 10, -4 }, { -38164, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 10, 10, 11, 13, 13, 21, 22, 29, 29, 30, 31, 32, 32 }, aid2 { 11, 20, 20, 23, 21, 26, 23, 25, 26, 22, 25, 30, 31, 33, 34, 33, 34 } } } } } }, 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 { 833, 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 12 }, { 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 '00000371E07BB9004000000000000000000000000001600000003C58 8000000000000001F000001F04140000000D08C1D30CB7F197D8500AA90027737770C28029311A B029D83938749A886872E0D9D19424086C9582C8C8273400000A00040000000000000008000000 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-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2 ,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-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 "N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan -2-yl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-4-pyrimidinamine" }, { 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-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3 -propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-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 "N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan -2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-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 "N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-pr opan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-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 "(2-fluoro-4-mesyl-phenyl)-[6-[4-(3-isopropyl-1,2,4-oxadiaz ol-5-yl)piperidino]-5-nitro-pyrimidin-4-yl]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/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28( 9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5, 10-13H,6-9H2,1-3H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DGBKNTVAKIFYNU-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 { 39, 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 "505.15436623" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24FN7O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.5" }, { 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)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C =C(C=C4)S(=O)(=O)C)F" }, { 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=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C =C(C=C4)S(=O)(=O)C)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 { 168, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.15436623" } }, count { heavy-atom 35, 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 } } }