PC-Compounds ::= { { id { id cid 648347 }, 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 }, element { f, o, o, 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, c, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 28, 14, 20, 27, 9, 10, 13, 11, 12, 14, 7, 13, 16, 19, 16, 17, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 20, 17, 39, 18, 21, 19, 40, 22, 23, 41, 42, 43, 24, 25, 26, 44, 28, 45, 29, 46, 27, 47, 48, 30, 30, 49, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 98446, 10, -4 }, { 53147, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 6261, 10, -3 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 6261, 10, -3 }, { 68446, 10, -4 }, { 35827, 10, -4 }, { 27166, 10, -4 }, { 78446, 10, -4 }, { 26691, 10, -4 }, { 83446, 10, -4 }, { 83446, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 93446, 10, -4 }, { 93446, 10, -4 }, { 98446, 10, -4 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 33706, 10, -4 }, { 29721, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 29721, 10, -4 }, { 33706, 10, -4 }, { 30457, 10, -4 }, { 64536, 10, -4 }, { 30266, 10, -4 }, { 21797, 10, -4 }, { 24066, 10, -4 }, { 25402, 10, -4 }, { 80346, 10, -4 }, { 80346, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 96546, 10, -4 }, { 104646, 10, -4 } }, y { { 11192, 10, -4 }, { -26488, 10, -4 }, { -36433, 10, -4 }, { 8512, 10, -4 }, { -11488, 10, -4 }, { 23512, 10, -4 }, { 20465, 10, -4 }, { 38512, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { 18512, 10, -4 }, { -21488, 10, -4 }, { 23512, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 3656, 10, -3 }, { 28512, 10, -4 }, { -26488, 10, -4 }, { 38512, 10, -4 }, { 28512, 10, -4 }, { -2242, 10, -3 }, { 19852, 10, -4 }, { 37172, 10, -4 }, { -29852, 10, -4 }, { -38512, 10, -4 }, { 19852, 10, -4 }, { 37172, 10, -4 }, { 28512, 10, -4 }, { 2436, 10, -4 }, { 9338, 10, -4 }, { 9338, 10, -4 }, { 2436, 10, -4 }, { -12314, 10, -4 }, { -5411, 10, -4 }, { -5411, 10, -4 }, { -12314, 10, -4 }, { 20412, 10, -4 }, { 42453, 10, -4 }, { 43882, 10, -4 }, { 41612, 10, -4 }, { 33143, 10, -4 }, { -16356, 10, -4 }, { 14483, 10, -4 }, { 42542, 10, -4 }, { -29204, 10, -4 }, { -44176, 10, -4 }, { 42542, 10, -4 }, { 28512, 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 }, aid1 { 3, 3, 6, 6, 6, 7, 8, 8, 13, 15, 16, 18, 20, 22, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 20, 27, 7, 13, 16, 19, 16, 17, 15, 17, 18, 19, 23, 24, 25, 26, 28, 29, 27, 30, 30 } } } } } }, 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 { 616, 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 6 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB1000000000000000000000000000001624000003C58 8000000000005801FC00001F00080000000C0CE19F0E33B49F081440AA03AF72F402928C2B2522 A01D9821FE6CD88E6EF2C4FDFF97BD28ECCE13D8E9A79897820E00000000000000000000000000 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 "[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7 -yl]piperazin-1-yl]-(2-furyl)methanone" }, { 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 "[4-[2-(3-fluorophenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidin yl]-1-piperazinyl]-(2-furanyl)methanone" }, { 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 "[4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7- yl]piperazin-1-yl]-(furan-2-yl)methanone" }, { 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 "[4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7- yl]piperazin-1-yl]-(furan-2-yl)methanone" }, { 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 "[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7 -yl]piperazin-1-yl]-(furan-2-yl)methanone" }, { 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 "[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7 -yl]piperazino]-(2-furyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20FN5O2/c1-15-12-21(26-7-9-27(10-8-26)22(29)1 9-6-3-11-30-19)28-20(24-15)14-18(25-28)16-4-2-5-17(23)13-16/h2-6,11-14H,7-10H2 ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NGGNFUZYNOOJKB-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 { 33, 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 "405.16010306" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC(=CC=C5 )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC(=CC=C5 )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 { 669, 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 "405.16010306" } }, count { heavy-atom 30, 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 } } }