PC-Compounds ::= { { id { id cid 70671250 }, 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, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 23, 13, 15, 23, 24, 49, 8, 9, 11, 31, 10, 32, 33, 12, 13, 14, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43, 16, 17, 44, 18, 19, 21, 45, 22, 46, 21, 22, 23, 47, 48, 25, 27, 26, 50, 28, 30, 29, 51, 29, 52, 53 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, 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 }, conformers { { x { { 116603, 10, -4 }, { 106603, 10, -4 }, { 96602, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 83913, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 } }, y { { 45, 10, -1 }, { 55, 10, -1 }, { 45, 10, -1 }, { -0, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -55, 10, -1 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { -238, 10, -2 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { -119, 10, -2 }, { -362, 10, -2 }, { -55, 10, -1 }, { -612, 10, -2 }, { -55, 10, -1 }, { -38, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { 331, 10, -2 }, { 169, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 9, 9, 12, 15, 17, 17, 18, 19, 20, 20, 24, 24, 25, 26, 27, 28 }, aid2 { 13, 15, 11, 12, 13, 16, 16, 18, 19, 21, 22, 21, 22, 25, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 545, 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 5 }, { 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 6 }, { 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 '00000371E07B21800000000000000000000000000000000000003C60 8000000000000001D000001F00100000000D08C19E143EC092C81000A803357754008280203502 2008D8213864D80820F2C09591842108609400C8C9871888C08EC0000040000000008000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[5-(1-methylbutyl)-2-pyridyl]-N-[3-(trifluoromethyl)phen yl]benzamide" }, { 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 "4-(5-pentan-2-yl-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl ]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(5-pentan-2-ylpyridin-2-yl)-N-[3-(trifluoromethyl )phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(5-pentan-2-ylpyridin-2-yl)-N-[3-(trifluoromethyl)phenyl ]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(5-pentan-2-ylpyridin-2-yl)-N-[3-(trifluoromethyl)phenyl ]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[5-(1-methylbutyl)-2-pyridyl]-N-[3-(trifluoromethyl)phen yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H23F3N2O/c1-3-5-16(2)19-12-13-22(28-15-19)17-8 -10-18(11-9-17)23(30)29-21-7-4-6-20(14-21)24(25,26)27/h4,6-16H,3,5H2,1-2H3,(H, 29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MTHDQKZFKIUGBG-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 { 64, 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 "412.17624785" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H23F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C)C1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)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 "CCCC(C)C1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.17624785" } }, 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 } } }