PC-Compounds ::= { { id { id cid 74781570 }, 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 }, 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, 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, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 22, 7, 9, 32, 33, 4, 10, 15, 12, 16, 20, 17, 20, 8, 11, 31, 10, 12, 13, 34, 35, 14, 36, 37, 38, 39, 16, 17, 40, 41, 42, 18, 19, 43, 44, 22, 45, 23, 46, 21, 24, 26, 25, 25, 47, 27, 28, 48, 29, 49, 30, 50, 51, 52, 53, 30, 54, 55 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 11, below 31, 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, 54, 55 }, conformers { { x { { 2181, 10, -3 }, { 74323, 10, -4 }, { 49836, 10, -4 }, { 54836, 10, -4 }, { 91643, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 65662, 10, -4 }, { 74323, 10, -4 }, { 56527, 10, -4 }, { 82983, 10, -4 }, { 64617, 10, -4 }, { 82983, 10, -4 }, { 54448, 10, -4 }, { 3989, 10, -3 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 100303, 10, -4 }, { 108964, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 108964, 10, -4 }, { 2, 10, 0 }, { 117624, 10, -4 }, { 117624, 10, -4 }, { 100303, 10, -4 }, { 126284, 10, -4 }, { 126284, 10, -4 }, { 79692, 10, -4 }, { 68123, 10, -4 }, { 80523, 10, -4 }, { 68217, 10, -4 }, { 72202, 10, -4 }, { 86083, 10, -4 }, { 88352, 10, -4 }, { 79883, 10, -4 }, { 69225, 10, -4 }, { 48383, 10, -4 }, { 53159, 10, -4 }, { 60512, 10, -4 }, { 77614, 10, -4 }, { 91643, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 117624, 10, -4 }, { 117624, 10, -4 }, { 97203, 10, -4 }, { 94934, 10, -4 }, { 103403, 10, -4 }, { 131654, 10, -4 }, { 131654, 10, -4 } }, y { { 699, 10, -3 }, { 8988, 10, -4 }, { 27352, 10, -4 }, { 36012, 10, -4 }, { -21012, 10, -4 }, { -6012, 10, -4 }, { 18988, 10, -4 }, { 23988, 10, -4 }, { -1012, 10, -4 }, { 1992, 10, -3 }, { 23988, 10, -4 }, { 33933, 10, -4 }, { -6012, 10, -4 }, { 10139, 10, -4 }, { 26307, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 17171, 10, -4 }, { 34397, 10, -4 }, { -16012, 10, -4 }, { -21012, 10, -4 }, { 16126, 10, -4 }, { 33352, 10, -4 }, { -31012, 10, -4 }, { 24216, 10, -4 }, { -16012, 10, -4 }, { -36012, 10, -4 }, { -36012, 10, -4 }, { -21012, 10, -4 }, { -31012, 10, -4 }, { 15888, 10, -4 }, { 8988, 10, -4 }, { 8988, 10, -4 }, { 64, 10, -4 }, { -6838, 10, -4 }, { 18618, 10, -4 }, { 27088, 10, -4 }, { 29357, 10, -4 }, { 38082, 10, -4 }, { 11428, 10, -4 }, { 4074, 10, -4 }, { 885, 10, -3 }, { -19112, 10, -4 }, { 5188, 10, -4 }, { 12155, 10, -4 }, { 40061, 10, -4 }, { 38367, 10, -4 }, { 23568, 10, -4 }, { -9812, 10, -4 }, { -42212, 10, -4 }, { -30643, 10, -4 }, { -39112, 10, -4 }, { -41382, 10, -4 }, { -17912, 10, -4 }, { -34112, 10, -4 } }, style { annotation { aromatic, 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, 6, 7, 8, 8, 13, 13, 15, 15, 18, 19, 21, 21, 22, 23, 24, 26, 27, 29 }, aid2 { 4, 10, 12, 16, 20, 17, 20, 11, 10, 12, 16, 17, 18, 19, 22, 23, 24, 26, 25, 25, 27, 29, 30, 30 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 526, 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 '00000371E07B81000000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C28C11F0C3FD096C81000A203366764009284293182 A019D8A03864988828E2C0D9D184A408689802C8C8271080800E80000000001000000000000000 200000000000000000'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 "1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(o-t olyl)pyrimidin-5-yl]methyl]ammonium" }, { 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 "1-[1-(3-fluorophenyl)-5-methyl-4-pyrazolyl]ethyl-[[2-(2-me thylphenyl)-5-pyrimidinyl]methyl]ammonium" }, { 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 "1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl-[[2-(2-me thylphenyl)pyrimidin-5-yl]methyl]azanium" }, { 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 "1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl-[[2-(2-me thylphenyl)pyrimidin-5-yl]methyl]azanium" }, { 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 "1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(2-m ethylphenyl)pyrimidin-5-yl]methyl]azanium" }, { 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 "1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(o-t olyl)pyrimidin-5-yl]methyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H24FN5/c1-16-7-4-5-10-22(16)24-27-13-19(14-28- 24)12-26-17(2)23-15-29-30(18(23)3)21-9-6-8-20(25)11-21/h4-11,13-15,17,26H,12H2 ,1-3H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MIGOMXHXKUFBTM-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.20939898" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25FN5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { 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=CC=C1C2=NC=C(C=N2)C[NH2+]C(C)C3=C(N(N=C3)C4=CC(=CC= C4)F)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=CC=C1C2=NC=C(C=N2)C[NH2+]C(C)C3=C(N(N=C3)C4=CC(=CC= C4)F)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 { 602, 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 "402.20939898" } }, count { heavy-atom 30, 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 } } }