PC-Compounds ::= { { id { id cid 60157872 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 32, 12, 8, 12, 28, 5, 11, 13, 14, 11, 37, 38, 8, 9, 25, 26, 27, 15, 16, 11, 12, 14, 17, 18, 29, 19, 30, 20, 31, 22, 33, 23, 34, 21, 35, 21, 36, 39, 24, 40, 24, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { 27336, 10, -4 }, { 49483, 10, -4 }, { 35471, 10, -4 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 46261, 10, -4 }, { 37281, 10, -4 }, { 41349, 10, -4 }, { 43159, 10, -4 }, { 3366, 10, -3 }, { 3675, 10, -3 }, { 39538, 10, -4 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 53104, 10, -4 }, { 39092, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 58982, 10, -4 }, { 4497, 10, -3 }, { 54915, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3476, 10, -3 }, { 45656, 10, -4 }, { 46489, 10, -4 }, { 29305, 10, -4 }, { 20016, 10, -4 }, { 55626, 10, -4 }, { 32926, 10, -4 }, { 24814, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 65148, 10, -4 }, { 42448, 10, -4 }, { 50868, 10, -4 }, { 4755, 10, -3 }, { 58559, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 28307, 10, -4 }, { -144, 10, -4 }, { 10036, 10, -4 }, { -22578, 10, -4 }, { -167, 10, -2 }, { -1979, 10, -3 }, { 27262, 10, -4 }, { 18126, 10, -4 }, { 35352, 10, -4 }, { -7189, 10, -4 }, { -167, 10, -2 }, { 901, 10, -4 }, { -32578, 10, -4 }, { -7189, 10, -4 }, { 34307, 10, -4 }, { 44488, 10, -4 }, { -37578, 10, -4 }, { -37578, 10, -4 }, { 42397, 10, -4 }, { 52578, 10, -4 }, { 51532, 10, -4 }, { -47578, 10, -4 }, { -47578, 10, -4 }, { -52578, 10, -4 }, { 32926, 10, -4 }, { 13667, 10, -4 }, { 21594, 10, -4 }, { 10684, 10, -4 }, { -2173, 10, -4 }, { 28643, 10, -4 }, { 45136, 10, -4 }, { 33971, 10, -4 }, { -34478, 10, -4 }, { -34478, 10, -4 }, { 41749, 10, -4 }, { 58242, 10, -4 }, { -15641, 10, -4 }, { -25855, 10, -4 }, { 56548, 10, -4 }, { -50678, 10, -4 }, { -50678, 10, -4 }, { -58778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 9, 9, 10, 10, 13, 13, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 5, 11, 14, 1, 15, 16, 11, 14, 17, 18, 19, 20, 22, 23, 21, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 408, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001D000001E00180800000C1CE19A063DF092C80200AA02377774009204232582 001C98A1286CD88A36EAC0D1D184F48874DE03D8D8E790C0A00E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-c arboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenyl-4-pyrazolecar boxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenylpyrazol e-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenylpyrazole-4-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-azanyl-N-(2-oxidanyl-2-phenyl-ethyl)-1-phenyl-pyrazole-4 -carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18N4O2/c19-17-15(11-21-22(17)14-9-5-2-6-10-14 )18(24)20-12-16(23)13-7-3-1-4-8-13/h1-11,16,23H,12,19H2,(H,20,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SIFSOTGIFJYUKC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 932, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.14297583" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }