PC-Compounds ::= { { id { id cid 24881952 }, 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, 54, 55 }, 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, 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, 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, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 12, 13, 27, 5, 7, 8, 9, 10, 15, 6, 29, 30, 9, 11, 12, 31, 32, 13, 33, 34, 16, 11, 14, 35, 36, 37, 38, 39, 17, 18, 19, 20, 40, 41, 42, 22, 43, 23, 44, 25, 45, 26, 46, 22, 23, 24, 47, 48, 28, 49, 50, 27, 51, 27, 52, 53, 54, 55 }, 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, 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, 53, 54, 55 }, conformers { { x { { 106846, 10, -4 }, { 2, 10, 0 }, { 86956, 10, -4 }, { 58042, 10, -4 }, { 7701, 10, -3 }, { 71132, 10, -4 }, { 92833, 10, -4 }, { 91023, 10, -4 }, { 61132, 10, -4 }, { 66132, 10, -4 }, { 74223, 10, -4 }, { 102779, 10, -4 }, { 100968, 10, -4 }, { 66132, 10, -4 }, { 48532, 10, -4 }, { 55255, 10, -4 }, { 74793, 10, -4 }, { 57472, 10, -4 }, { 46453, 10, -4 }, { 411, 10, -2 }, { 66132, 10, -4 }, { 74793, 10, -4 }, { 57472, 10, -4 }, { 66132, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 29511, 10, -4 }, { 74793, 10, -4 }, { 78719, 10, -4 }, { 71438, 10, -4 }, { 94542, 10, -4 }, { 87261, 10, -4 }, { 85007, 10, -4 }, { 91455, 10, -4 }, { 80119, 10, -4 }, { 108794, 10, -4 }, { 102346, 10, -4 }, { 99259, 10, -4 }, { 106541, 10, -4 }, { 6027, 10, -3 }, { 5161, 10, -3 }, { 50239, 10, -4 }, { 80162, 10, -4 }, { 52103, 10, -4 }, { 5106, 10, -3 }, { 42389, 10, -4 }, { 80162, 10, -4 }, { 52103, 10, -4 }, { 60027, 10, -4 }, { 64012, 10, -4 }, { 35653, 10, -4 }, { 26982, 10, -4 }, { 71693, 10, -4 }, { 80162, 10, -4 }, { 77893, 10, -4 } }, y { { 27581, 10, -4 }, { 755, 10, -4 }, { 29672, 10, -4 }, { 13116, 10, -4 }, { 30717, 10, -4 }, { 22627, 10, -4 }, { 37762, 10, -4 }, { 20536, 10, -4 }, { 22627, 10, -4 }, { 7238, 10, -4 }, { 13116, 10, -4 }, { 36716, 10, -4 }, { 19491, 10, -4 }, { -2762, 10, -4 }, { 10026, 10, -4 }, { 30717, 10, -4 }, { -7762, 10, -4 }, { -7762, 10, -4 }, { 244, 10, -4 }, { 16717, 10, -4 }, { -22762, 10, -4 }, { -17762, 10, -4 }, { -17762, 10, -4 }, { -32762, 10, -4 }, { -2846, 10, -4 }, { 13627, 10, -4 }, { 3846, 10, -4 }, { -37762, 10, -4 }, { 36677, 10, -4 }, { 33435, 10, -4 }, { 43722, 10, -4 }, { 4048, 10, -3 }, { 19036, 10, -4 }, { 14351, 10, -4 }, { 112, 10, -2 }, { 38216, 10, -4 }, { 42901, 10, -4 }, { 13531, 10, -4 }, { 16773, 10, -4 }, { 34361, 10, -4 }, { 35733, 10, -4 }, { 27073, 10, -4 }, { -4662, 10, -4 }, { -4662, 10, -4 }, { -3904, 10, -4 }, { 22782, 10, -4 }, { -20862, 10, -4 }, { -20862, 10, -4 }, { -31685, 10, -4 }, { -38588, 10, -4 }, { -891, 10, -3 }, { 17776, 10, -4 }, { -43131, 10, -4 }, { -40862, 10, -4 }, { -32392, 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, 21, 25, 26 }, aid2 { 9, 10, 9, 11, 11, 17, 18, 19, 20, 22, 23, 25, 26, 22, 23, 27, 27 } } } } } }, 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 { 467, 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 5 }, { 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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methyl-pyrrol-3 -yl]methyl]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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methyl-3-pyrrol yl]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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methylpyrrol-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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methyl-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-[[5-(4-ethylphenyl)-1-(4-fluorophenyl)-2-methyl-pyrrol-3 -yl]methyl]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/C24H27FN2S/c1-3-19-4-6-20(7-5-19)24-16-21(17-26-1 2-14-28-15-13-26)18(2)27(24)23-10-8-22(25)9-11-23/h4-11,16H,3,12-15,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BXVIMBGQTZLLQL-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 { 55, 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 "394.18789821" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27FN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=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 "CCC1=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 "394.18789821" } }, count { heavy-atom 28, 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 } } }