PC-Compounds ::= { { id { id cid 60167859 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 23, 23, 23, 9, 17, 35, 17, 18, 18, 27, 28, 30, 9, 12, 13, 31, 32, 14, 15, 19, 16, 18, 20, 14, 33, 15, 34, 36, 37, 21, 23, 22, 26, 28, 24, 38, 25, 39, 27, 40, 25, 41, 42, 29, 43, 44, 45, 30, 46, 47 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 66962, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -3616, 10, -3 }, { -225, 10, -2 }, { -1884, 10, -3 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { -6, 10, -2 }, { 387, 10, -2 }, { 144, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { 87, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 456, 10, -2 }, { 6, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 16, 17, 19, 19, 20, 21, 22, 24, 26, 29 }, aid2 { 17, 18, 18, 27, 28, 30, 12, 13, 14, 15, 16, 20, 14, 15, 21, 22, 26, 28, 24, 25, 27, 25, 29, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 521, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B81800000000000000000000000000000000000003C78 8100000000000001F400001D00100000000C00C11B143DB096C81000A002326764008280293102 A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000001000008000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-pyridyl)phenyl]methyl]-2-[2-(trifluoromethyl)phen yl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-pyridinyl)phenyl]methyl]-2-[2-(trifluoromethyl)ph enyl]-4-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromet hyl)phenyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phe nyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phe nyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(3-pyridyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]pyrimi din-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H17F3N4/c24-23(25,26)20-6-2-1-5-19(20)22-28-13 -11-21(30-22)29-14-16-7-9-17(10-8-16)18-4-3-12-27-15-18/h1-13,15H,14H2,(H,28,2 9,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PMSCGDOBXVAQEJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 51, 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 "406.14053105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H17F3N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=NC=CC(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)C(F) (F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=NC=CC(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)C(F) (F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 507, 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 "406.14053105" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }