PC-Compounds ::= { { id { id cid 72506167 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 4, 9, 14, 8, 13, 31, 5, 11, 12, 25, 13, 25, 10, 15, 30, 11, 12, 18, 19, 17, 16, 16, 20, 32, 33, 34, 35, 36, 37, 21, 22, 23, 38, 24, 39, 40, 41, 42, 27, 43, 28, 44, 26, 45, 26, 46, 47, 48, 29, 49, 29, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 15, 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 }, conformers { { x { { 109434, 10, -4 }, { 55211, 10, -4 }, { 45981, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71391, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 457, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80902, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 38269, 10, -4 }, { 88334, 10, -4 }, { 82981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 97844, 10, -4 }, { 92492, 10, -4 }, { 99923, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 40815, 10, -4 }, { 48611, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 42418, 10, -4 }, { 33662, 10, -4 }, { 3412, 10, -3 }, { 87044, 10, -4 }, { 78374, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 14631, 10, -4 }, { 102452, 10, -4 }, { 93781, 10, -4 } }, y { { 15823, 10, -4 }, { 28184, 10, -4 }, { -7694, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { -17694, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { 28184, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 25094, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { 25094, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { 31785, 10, -4 }, { 31785, 10, -4 }, { 15312, 10, -4 }, { -22694, 10, -4 }, { -37694, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { 28695, 10, -4 }, { 12222, 10, -4 }, { 18913, 10, -4 }, { -14594, 10, -4 }, { -4594, 10, -4 }, { 21276, 10, -4 }, { 19619, 10, -4 }, { -28064, 10, -4 }, { -25794, 10, -4 }, { -17325, 10, -4 }, { 10406, 10, -4 }, { -11494, 10, -4 }, { -35794, 10, -4 }, { 36392, 10, -4 }, { 35933, 10, -4 }, { 27177, 10, -4 }, { 37849, 10, -4 }, { 11163, 10, -4 }, { -19594, 10, -4 }, { -43894, 10, -4 }, { -5794, 10, -4 }, { -35794, 10, -4 }, { 32843, 10, -4 }, { 6157, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 12, 13, 17, 17, 18, 19, 21, 22, 23, 24, 27, 28 }, aid2 { 4, 9, 5, 11, 12, 25, 13, 25, 15, 11, 18, 19, 16, 16, 21, 22, 23, 24, 27, 28, 26, 26, 29, 29 } } } } } }, charge 0, 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 { 494, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8000000000000001F400001D00180000000C28C11E0C37B096C81000A2032663640082842D3192 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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethy l)pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)-4-triazolyl]-N-(1-phenylethy l)-4-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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phe nylethyl)pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethy l)pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)-1,2,3-triazol-4-yl]-N-(1-phe nylethyl)pyrimidin-4-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 "[6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-4-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/C22H21FN6/c1-3-29-22(21(27-28-29)17-9-11-18(23)12 -10-17)19-13-20(25-14-24-19)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,24,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HDGGFQIXHPEBFV-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 { 39, 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 "388.18117286" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21FN6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)NC(C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)NC(C)C4=CC=CC=C4" }, { 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 { 685, 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 "388.18117286" } }, 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 } } }