PC-Compounds ::= { { id { id cid 70592374 }, 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, f, f, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 23, 24, 25, 15, 7, 13, 14, 8, 15, 36, 8, 9, 26, 10, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 17, 18, 23, 24, 25, 19, 20, 21, 22, 21, 43, 22, 44, 51, 52, 45, 46, 47, 48, 49, 50 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 10, below 27, 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 { { 39641, 10, -4 }, { 63301, 10, -4 }, { 69641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 44641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 38815, 10, -4 }, { 45718, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 63564, 10, -4 }, { 70467, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 } }, y { { 3866, 10, -3 }, { 45, 10, -1 }, { 3866, 10, -3 }, { -15, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { -238, 10, -2 }, { -219, 10, -2 }, { -38923, 10, -4 }, { -45826, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -4975, 10, -3 }, { -4975, 10, -3 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -119, 10, -2 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { -15, 10, -1 }, { -88, 10, -2 }, { -15, 10, -1 }, { 19, 10, -2 }, { 19, 10, -2 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 181, 10, -2 }, { 181, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 17, 17, 18, 18, 19, 20 }, aid2 { 5, 6, 19, 20, 21, 22, 21, 22 } } } } } }, 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 { 413, 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 7 }, { 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 '00000371E07B21800000000000000000000000000000000000003060 00000000000000010000001F00100000000E28C19804320083C000008802215210008200002400 000888810804C80860328095119421086096008889871888C08FC0000000000000008000000000 000040000000000000'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-[2-(dimethylamino)cyclohexyl]-4-[2-fluoro-1,1-bis(fluoro methyl)ethyl]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-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-N-[2-(dimethy lamino)cyclohexyl]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-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-N-[2-( dimethylamino)cyclohexyl]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-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-N-[2-(dimethy lamino)cyclohexyl]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-[1,3-bis(fluoranyl)-2-(fluoranylmethyl)propan-2-yl]-N-[2 -(dimethylamino)cyclohexyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(dimethylamino)cyclohexyl]-4-[2-fluoro-1,1-bis(fluoro methyl)ethyl]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/C19H27F3N2O/c1-24(2)17-6-4-3-5-16(17)23-18(25)14- 7-9-15(10-8-14)19(11-20,12-21)13-22/h7-10,16-17H,3-6,11-13H2,1-2H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SHRJKAOLBCDZSV-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 { 37, 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 "356.20754798" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H27F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)C(CF)(CF)CF" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)C(CF)(CF)CF" }, { 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 { 323, 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 "356.20754798" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }