PC-Compounds ::= { { id { id cid 11843834 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 12, 13, 26, 5, 7, 8, 9, 10, 14, 6, 28, 29, 9, 11, 12, 30, 31, 13, 32, 33, 16, 11, 15, 34, 35, 36, 37, 38, 19, 20, 17, 18, 39, 40, 41, 21, 42, 22, 43, 24, 44, 25, 45, 23, 46, 23, 47, 27, 26, 48, 26, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 64808, 10, -4 }, { 66132, 10, -4 }, { 72943, 10, -4 }, { 66132, 10, -4 }, { 7701, 10, -3 }, { 71132, 10, -4 }, { 62998, 10, -4 }, { 78821, 10, -4 }, { 74223, 10, -4 }, { 58042, 10, -4 }, { 61132, 10, -4 }, { 5893, 10, -3 }, { 74753, 10, -4 }, { 66132, 10, -4 }, { 48532, 10, -4 }, { 83733, 10, -4 }, { 46453, 10, -4 }, { 411, 10, -2 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 29511, 10, -4 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 66132, 10, -4 }, { 2, 10, 0 }, { 81317, 10, -4 }, { 8215, 10, -3 }, { 56982, 10, -4 }, { 6343, 10, -3 }, { 83128, 10, -4 }, { 83961, 10, -4 }, { 57488, 10, -4 }, { 54623, 10, -4 }, { 5379, 10, -3 }, { 80769, 10, -4 }, { 74321, 10, -4 }, { 81817, 10, -4 }, { 8963, 10, -3 }, { 85649, 10, -4 }, { 5106, 10, -3 }, { 42389, 10, -4 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 35653, 10, -4 }, { 26982, 10, -4 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 } }, y { { 45442, 10, -4 }, { -45442, 10, -4 }, { 27172, 10, -4 }, { -5442, 10, -4 }, { 18036, 10, -4 }, { 9946, 10, -4 }, { 28217, 10, -4 }, { 35262, 10, -4 }, { 435, 10, -4 }, { 435, 10, -4 }, { 9946, 10, -4 }, { 37352, 10, -4 }, { 44397, 10, -4 }, { -15442, 10, -4 }, { -2655, 10, -4 }, { -2655, 10, -4 }, { -12436, 10, -4 }, { 4037, 10, -4 }, { -20442, 10, -4 }, { -20442, 10, -4 }, { -15526, 10, -4 }, { 946, 10, -4 }, { -8835, 10, -4 }, { -30442, 10, -4 }, { -30442, 10, -4 }, { -35442, 10, -4 }, { -11925, 10, -4 }, { 13576, 10, -4 }, { 21503, 10, -4 }, { 26717, 10, -4 }, { 22032, 10, -4 }, { 30802, 10, -4 }, { 38729, 10, -4 }, { 14962, 10, -4 }, { 41812, 10, -4 }, { 33885, 10, -4 }, { 45897, 10, -4 }, { 50582, 10, -4 }, { -8551, 10, -4 }, { -4571, 10, -4 }, { 3242, 10, -4 }, { -16585, 10, -4 }, { 10101, 10, -4 }, { -17342, 10, -4 }, { -17342, 10, -4 }, { -21591, 10, -4 }, { 5095, 10, -4 }, { -33542, 10, -4 }, { -33542, 10, -4 }, { -6029, 10, -4 }, { -13841, 10, -4 }, { -17822, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 10, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 9, 10, 9, 11, 11, 19, 20, 17, 18, 21, 22, 24, 25, 23, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 453, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B01004000000000000000000000000001600000003C60 8000000000000001D000001D04000000000C08C55E0CB2C0930C1008A003246244008280202102 300898203864980820E2C0D191842008608000E8C8071080C00E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]met hyl]thiomorpholine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-3-pyrro lyl]methyl]thiomorpholine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3 -yl]methyl]thiomorpholine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3 -yl]methyl]thiomorpholine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3 -yl]methyl]thiomorpholine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]met hyl]thiomorpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11- 13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LDRSOOWGHTVZPY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.17224814" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25FN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 335, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.17224814" } }, count { heavy-atom 27, 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 } } }