PC-Compounds ::= { { id { id cid 24881953 }, 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, 56, 57, 58 }, 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, 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, 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, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 12, 13, 28, 5, 7, 8, 9, 10, 15, 6, 30, 31, 9, 11, 12, 32, 33, 13, 34, 35, 16, 11, 14, 36, 37, 38, 39, 40, 17, 18, 20, 21, 41, 42, 43, 22, 44, 23, 45, 22, 23, 24, 26, 46, 27, 47, 48, 49, 25, 50, 51, 29, 52, 53, 28, 54, 28, 55, 56, 57, 58 }, 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, double, single, single, single, single, double, single, single, 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, 56, 57, 58 }, 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 }, { 66132, 10, -4 }, { 46453, 10, -4 }, { 411, 10, -2 }, { 74793, 10, -4 }, { 57472, 10, -4 }, { 66132, 10, -4 }, { 74793, 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 }, { 80898, 10, -4 }, { 76913, 10, -4 }, { 35653, 10, -4 }, { 26982, 10, -4 }, { 68593, 10, -4 }, { 74793, 10, -4 }, { 80993, 10, -4 } }, y { { 32581, 10, -4 }, { 5755, 10, -4 }, { 34672, 10, -4 }, { 18116, 10, -4 }, { 35717, 10, -4 }, { 27627, 10, -4 }, { 42762, 10, -4 }, { 25536, 10, -4 }, { 27627, 10, -4 }, { 12238, 10, -4 }, { 18116, 10, -4 }, { 41716, 10, -4 }, { 24491, 10, -4 }, { 2238, 10, -4 }, { 15026, 10, -4 }, { 35717, 10, -4 }, { -2762, 10, -4 }, { -2762, 10, -4 }, { -17762, 10, -4 }, { 5244, 10, -4 }, { 21717, 10, -4 }, { -12762, 10, -4 }, { -12762, 10, -4 }, { -27762, 10, -4 }, { -32762, 10, -4 }, { 2154, 10, -4 }, { 18627, 10, -4 }, { 8846, 10, -4 }, { -42762, 10, -4 }, { 41677, 10, -4 }, { 38435, 10, -4 }, { 48722, 10, -4 }, { 4548, 10, -3 }, { 24036, 10, -4 }, { 19351, 10, -4 }, { 162, 10, -2 }, { 43216, 10, -4 }, { 47901, 10, -4 }, { 18531, 10, -4 }, { 21773, 10, -4 }, { 39361, 10, -4 }, { 40733, 10, -4 }, { 32073, 10, -4 }, { 338, 10, -4 }, { 338, 10, -4 }, { 1096, 10, -4 }, { 27782, 10, -4 }, { -15862, 10, -4 }, { -15862, 10, -4 }, { -26685, 10, -4 }, { -33588, 10, -4 }, { -33838, 10, -4 }, { -26936, 10, -4 }, { -391, 10, -3 }, { 22776, 10, -4 }, { -42762, 10, -4 }, { -48962, 10, -4 }, { -42762, 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, 19, 20, 21, 26, 27 }, aid2 { 9, 10, 9, 11, 11, 17, 18, 20, 21, 22, 23, 22, 23, 26, 27, 28, 28 } } } } } }, 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 { 481, 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 6 }, { 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-(4-propylphenyl)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-[[1-(4-fluorophenyl)-2-methyl-5-(4-propylphenyl)-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-propylphenyl)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-propylphenyl)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-propylphenyl)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-(4-propylphenyl)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/C25H29FN2S/c1-3-4-20-5-7-21(8-6-20)25-17-22(18-27 -13-15-29-16-14-27)19(2)28(25)24-11-9-23(26)10-12-24/h5-12,17H,3-4,13-16,18H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HYIHRZMKSJARFU-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 { 61, 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 "408.20354827" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29FN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=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 "CCCC1=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 "408.20354827" } }, count { heavy-atom 29, 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 } } }