PC-Compounds ::= { { id { id cid 22675241 }, 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 }, element { f, 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, c, 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, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 5, 9, 11, 10, 18, 34, 13, 18, 6, 12, 18, 24, 17, 48, 49, 12, 13, 14, 16, 31, 17, 32, 33, 15, 19, 20, 21, 22, 23, 35, 36, 37, 38, 39, 24, 40, 25, 41, 26, 42, 28, 43, 29, 44, 45, 27, 46, 27, 47, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 14, bottom 16, 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 }, conformers { { x { { 77381, 10, -4 }, { 39565, 10, -4 }, { 83342, 10, -4 }, { 66021, 10, -4 }, { 32874, 10, -4 }, { 37874, 10, -4 }, { 74682, 10, -4 }, { 25896, 10, -4 }, { 48701, 10, -4 }, { 92002, 10, -4 }, { 37486, 10, -4 }, { 47656, 10, -4 }, { 57361, 10, -4 }, { 100662, 10, -4 }, { 55087, 10, -4 }, { 92002, 10, -4 }, { 27976, 10, -4 }, { 74682, 10, -4 }, { 57361, 10, -4 }, { 109323, 10, -4 }, { 100662, 10, -4 }, { 64598, 10, -4 }, { 53008, 10, -4 }, { 66021, 10, -4 }, { 117983, 10, -4 }, { 109323, 10, -4 }, { 117983, 10, -4 }, { 72029, 10, -4 }, { 60439, 10, -4 }, { 6995, 10, -3 }, { 92002, 10, -4 }, { 43682, 10, -4 }, { 38349, 10, -4 }, { 83342, 10, -4 }, { 98202, 10, -4 }, { 92002, 10, -4 }, { 85802, 10, -4 }, { 21779, 10, -4 }, { 27113, 10, -4 }, { 51992, 10, -4 }, { 109323, 10, -4 }, { 95293, 10, -4 }, { 65887, 10, -4 }, { 47111, 10, -4 }, { 66021, 10, -4 }, { 123352, 10, -4 }, { 109323, 10, -4 }, { 2, 10, 0 }, { 30504, 10, -4 }, { 123352, 10, -4 }, { 77926, 10, -4 }, { 5915, 10, -3 } }, y { { -3379, 10, -3 }, { 6988, 10, -4 }, { 2921, 10, -4 }, { 2921, 10, -4 }, { -443, 10, -4 }, { -9104, 10, -4 }, { 17921, 10, -4 }, { 29641, 10, -4 }, { 2921, 10, -4 }, { 7921, 10, -4 }, { 1677, 10, -3 }, { -7025, 10, -4 }, { 7921, 10, -4 }, { 2921, 10, -4 }, { -13716, 10, -4 }, { 17921, 10, -4 }, { 1986, 10, -3 }, { 7921, 10, -4 }, { 17921, 10, -4 }, { 7921, 10, -4 }, { -7079, 10, -4 }, { -10626, 10, -4 }, { -23497, 10, -4 }, { 22921, 10, -4 }, { 2921, 10, -4 }, { -12079, 10, -4 }, { -7079, 10, -4 }, { -17317, 10, -4 }, { -30189, 10, -4 }, { -27098, 10, -4 }, { 1721, 10, -4 }, { 16986, 10, -4 }, { 22909, 10, -4 }, { -3279, 10, -4 }, { 17921, 10, -4 }, { 24121, 10, -4 }, { 17921, 10, -4 }, { 19643, 10, -4 }, { 1372, 10, -3 }, { 21021, 10, -4 }, { 14121, 10, -4 }, { -10179, 10, -4 }, { -4561, 10, -4 }, { -25413, 10, -4 }, { 29121, 10, -4 }, { 6021, 10, -4 }, { -18279, 10, -4 }, { 31557, 10, -4 }, { 3379, 10, -3 }, { -10179, 10, -4 }, { -15401, 10, -4 }, { -36253, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 6, 7, 7, 9, 10, 13, 14, 14, 15, 15, 19, 20, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 5, 9, 13, 18, 6, 12, 18, 24, 12, 16, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, 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 { 51, 10, 1 } }, { 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 7 }, { 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 2 }, { 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 7 }, { 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 8000000000000001F400001D00180000000C28C11E0C3F9096C81000A2033467640082842D3192 A019D8A03874988868A2C0D9D1942408689002C8C8271080C00E00000000000000000000000000 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 "4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-p henylethyl)pyrimidin-2-amine" }, { 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 "4-[3-(2-aminoethyl)-5-(4-fluorophenyl)-4-triazolyl]-N-(1-p henylethyl)-2-pyrimidinamine" }, { 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 "4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine" }, { 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 "4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-p henylethyl)pyrimidin-2-amine" }, { 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 "4-[3-(2-azanylethyl)-5-(4-fluorophenyl)-1,2,3-triazol-4-yl ]-N-(1-phenylethyl)pyrimidin-2-amine" }, { 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 "[4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimi din-2-yl]-(1-phenylethyl)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/C22H22FN7/c1-15(16-5-3-2-4-6-16)26-22-25-13-11-19 (27-22)21-20(28-29-30(21)14-12-24)17-7-9-18(23)10-8-17/h2-11,13,15H,12,14,24H2 ,1H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBLRIXXEVDINKD-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 { 26, 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 "403.19207189" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22FN7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 945, 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 "403.19207189" } }, 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 } } }