PC-Compounds ::= { { id { id cid 16192289 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 7, 8, 33, 4, 12, 16, 11, 6, 15, 22, 17, 10, 13, 30, 9, 31, 32, 11, 12, 15, 17, 14, 34, 35, 36, 37, 18, 19, 38, 20, 21, 39, 26, 42, 27, 43, 24, 40, 25, 41, 44, 45, 46, 24, 25, 29, 47, 48, 28, 49, 28, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 10, bottom 13, below 30, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 48511, 10, -4 }, { 73544, 10, -4 }, { 43511, 10, -4 }, { 40421, 10, -4 }, { 98576, 10, -4 }, { 105267, 10, -4 }, { 83054, 10, -4 }, { 66112, 10, -4 }, { 56602, 10, -4 }, { 90486, 10, -4 }, { 48511, 10, -4 }, { 53511, 10, -4 }, { 85133, 10, -4 }, { 48511, 10, -4 }, { 8944, 10, -3 }, { 37634, 10, -4 }, { 100267, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 41701, 10, -4 }, { 27688, 10, -4 }, { 100655, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 2181, 10, -3 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 2, 10, 0 }, { 81765, 10, -4 }, { 63201, 10, -4 }, { 70998, 10, -4 }, { 72254, 10, -4 }, { 57156, 10, -4 }, { 79069, 10, -4 }, { 86422, 10, -4 }, { 91198, 10, -4 }, { 84071, 10, -4 }, { 102789, 10, -4 }, { 47867, 10, -4 }, { 25167, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 106719, 10, -4 }, { 101944, 10, -4 }, { 9459, 10, -3 }, { 38345, 10, -4 }, { 15644, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { -43874, 10, -4 }, { 5604, 10, -4 }, { 11514, 10, -4 }, { 2003, 10, -4 }, { 23218, 10, -4 }, { 15787, 10, -4 }, { 2514, 10, -4 }, { -1087, 10, -4 }, { 2003, 10, -4 }, { 9206, 10, -4 }, { -3875, 10, -4 }, { 11514, 10, -4 }, { -7267, 10, -4 }, { -13874, 10, -4 }, { 19151, 10, -4 }, { 19604, 10, -4 }, { 7126, 10, -4 }, { -18874, 10, -4 }, { -18874, 10, -4 }, { 28739, 10, -4 }, { 18559, 10, -4 }, { 33, 10, -1 }, { 35784, 10, -4 }, { 3683, 10, -3 }, { 26649, 10, -4 }, { -28874, 10, -4 }, { -28874, 10, -4 }, { -33874, 10, -4 }, { 43874, 10, -4 }, { 8579, 10, -4 }, { -6561, 10, -4 }, { -4904, 10, -4 }, { 11669, 10, -4 }, { 1653, 10, -3 }, { -8556, 10, -4 }, { -13332, 10, -4 }, { -5978, 10, -4 }, { 22251, 10, -4 }, { 1462, 10, -4 }, { 29388, 10, -4 }, { 12895, 10, -4 }, { -15774, 10, -4 }, { -15774, 10, -4 }, { 31711, 10, -4 }, { 39064, 10, -4 }, { 34289, 10, -4 }, { 42494, 10, -4 }, { 26001, 10, -4 }, { -31974, 10, -4 }, { -31974, 10, -4 }, { 47519, 10, -4 }, { 4889, 10, -3 }, { 4023, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 7, 9, 9, 10, 10, 14, 14, 16, 16, 18, 19, 20, 21, 23, 23, 26, 27 }, aid2 { 4, 12, 11, 6, 15, 17, 13, 11, 12, 15, 17, 18, 19, 20, 21, 26, 27, 24, 25, 24, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 504, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B8100000000000000000000000000000162C000003060 0000000000000001F400001D00180000000C28C11E0C3EC092C80000A203346744009204203182 0018D8A02864980820E2C0D1D184A408609800C8C8071080C00E08000000000000001000000000 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 "N-[[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl]-1-( 1-methylpyrazol-4-yl)ethanamine" }, { 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 "N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]meth yl]-1-(1-methyl-4-pyrazolyl)ethanamine" }, { 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 "N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4- yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine" }, { 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 "N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]meth yl]-1-(1-methylpyrazol-4-yl)ethanamine" }, { 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 "N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]meth yl]-1-(1-methylpyrazol-4-yl)ethanamine" }, { 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 "[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl-[1-(1-m ethylpyrazol-4-yl)ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24FN5/c1-16-4-10-22(11-5-16)29-15-20(12-25-17 (2)19-13-26-28(3)14-19)23(27-29)18-6-8-21(24)9-7-18/h4-11,13-15,17,25H,12H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YDHCCEYOSMVWFD-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 { 36, 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 "389.20157395" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24FN5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CNC(C)C4=CN(N=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CNC(C)C4=CN(N=C4)C" }, { 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 { 477, 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 "389.20157395" } }, count { heavy-atom 29, 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 } } }