PC-Compounds ::= { { id { id cid 60257944 }, 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 { s, f, f, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 25, 20, 21, 17, 9, 9, 31, 11, 16, 17, 26, 31, 51, 52, 12, 13, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 18, 41, 42, 19, 20, 21, 43, 44, 22, 23, 24, 45, 24, 46, 47, 26, 27, 28, 29, 48, 30, 49, 30, 50, 31 }, order { single, single, single, single, double, 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, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 70468, 10, -4 }, { 57344, 10, -4 }, { 24791, 10, -4 }, { 53147, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 113769, 10, -4 }, { 44487, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 41066, 10, -4 }, { 61808, 10, -4 }, { 47495, 10, -4 }, { 31218, 10, -4 }, { 44075, 10, -4 }, { 27798, 10, -4 }, { 34226, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 48997, 10, -4 }, { 38381, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 4806, 10, -3 }, { 21692, 10, -4 }, { 32106, 10, -4 }, { 73759, 10, -4 }, { 101818, 10, -4 }, { 87788, 10, -4 }, { 110478, 10, -4 }, { 99739, 10, -4 } }, y { { 14095, 10, -4 }, { -16225, 10, -4 }, { -4378, 10, -4 }, { 24095, 10, -4 }, { 29095, 10, -4 }, { 29095, 10, -4 }, { -905, 10, -4 }, { 9095, 10, -4 }, { 24095, 10, -4 }, { -15905, 10, -4 }, { 14095, 10, -4 }, { 2404, 10, -3 }, { 10028, 10, -4 }, { 2612, 10, -3 }, { 17459, 10, -4 }, { -905, 10, -4 }, { 14095, 10, -4 }, { -10301, 10, -4 }, { 9095, 10, -4 }, { -17962, 10, -4 }, { -12037, 10, -4 }, { -27359, 10, -4 }, { -21434, 10, -4 }, { -29095, 10, -4 }, { 9095, 10, -4 }, { 14095, 10, -4 }, { -905, 10, -4 }, { 9095, 10, -4 }, { -5905, 10, -4 }, { -905, 10, -4 }, { -5905, 10, -4 }, { 17472, 10, -4 }, { 2404, 10, -3 }, { 30207, 10, -4 }, { 6384, 10, -4 }, { 4659, 10, -4 }, { 32016, 10, -4 }, { 28641, 10, -4 }, { 21104, 10, -4 }, { 12852, 10, -4 }, { -5159, 10, -4 }, { 172, 10, -4 }, { 4346, 10, -4 }, { 4346, 10, -4 }, { -32109, 10, -4 }, { -22511, 10, -4 }, { -34921, 10, -4 }, { -4005, 10, -4 }, { 12195, 10, -4 }, { -12105, 10, -4 }, { -19005, 10, -4 }, { -19005, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 20, 21, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 20, 21, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 649, 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 7 }, { 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 7 }, { 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 '00000371E07B39804000000000000000000000000001800000003060 00000000000000014000001F04140000000C28C5D80CB0C183504008890225525300820000240A 1028881D0864CA082032A09591842108608600A8C9871C88008E10000040000001002000008000 000200000000000000'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 "4-[2-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-2-oxo -ethyl]sulfanyl-3-nitro-benzamide" }, { 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 "4-[[2-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-2-ox oethyl]thio]-3-nitrobenzamide" }, { 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 "4-[2-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-2-oxo ethyl]sulfanyl-3-nitrobenzamide" }, { 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 "4-[2-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-2-oxo ethyl]sulfanyl-3-nitrobenzamide" }, { 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 "4-[2-[[2,6-bis(fluoranyl)phenyl]methyl-cyclopentyl-amino]- 2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzamide" }, { 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 "4-[[2-[cyclopentyl-(2,6-difluorobenzyl)amino]-2-keto-ethyl ]thio]-3-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21F2N3O4S/c22-16-6-3-7-17(23)15(16)11-25(14-4 -1-2-5-14)20(27)12-31-19-9-8-13(21(24)28)10-18(19)26(29)30/h3,6-10,14H,1-2,4-5 ,11-12H2,(H2,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YIVZPORRTPCHIF-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 { 36, 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 "449.12208366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21F2N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N(CC2=C(C=CC=C2F)F)C(=O)CSC3=C(C=C(C=C3)C(=O)N)[N +](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N(CC2=C(C=CC=C2F)F)C(=O)CSC3=C(C=C(C=C3)C(=O)N)[N +](=O)[O-]" }, { 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 { 135, 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 "449.12208366" } }, count { heavy-atom 31, 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 } } }