PC-Compounds ::= { { id { id cid 56377729 }, 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 { cl, f, o, o, n, 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, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 16, 17, 9, 12, 14, 13, 17, 42, 16, 19, 43, 9, 10, 13, 27, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 16, 38, 39, 40, 41, 18, 20, 44, 45, 22, 23, 21, 46, 47, 48, 49, 50, 24, 25, 51, 26, 52, 26, 53 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 15, bottom 16, below 38, 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 { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 77331, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 45981, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 89282, 10, -4 }, { 31951, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -75, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 256, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 237, 10, -2 }, { 27869, 10, -4 }, { 256, 10, -2 }, { 17131, 10, -4 }, { 287, 10, -2 }, { 56, 10, -2 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { -94, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 19, 19, 22, 23, 24, 25 }, aid2 { 13, 15, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 48, 10, 1 } }, { 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 4 }, { 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 2 }, { 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 '00000371E07B31000400000000000000000000000000000000003C40 00000000000000010000001F02100000000D2AC1902C32C083C000008800255250008200002107 00088881886688086032C1D3B1D42008609600C8C8071000000C00000000000000100000000000 000020000000000000'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-[[1-[2-(2-chloro-4-fluoro-anilino)-1-methyl-2-oxo-ethyl] -3-piperidyl]methyl]butanamide" }, { 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-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]-3-pi peridinyl]methyl]butanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-y l]piperidin-3-yl]methyl]butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piper idin-3-yl]methyl]butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[1-[1-[(2-chloranyl-4-fluoranyl-phenyl)amino]-1-oxidany lidene-propan-2-yl]piperidin-3-yl]methyl]butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[1-[2-(2-chloro-4-fluoro-anilino)-2-keto-1-methyl-ethyl ]-3-piperidyl]methyl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H27ClFN3O2/c1-3-5-18(25)22-11-14-6-4-9-24(12-1 4)13(2)19(26)23-17-8-7-15(21)10-16(17)20/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H ,22,25)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JAWWJPMOOVILBM-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 { 32, 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 "383.1775830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H27ClFN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl" }, { 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 { 614, 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 "383.1775830" } }, count { heavy-atom 26, 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 } } }