PC-Compounds ::= { { id { id cid 24882109 }, 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 { cl, s, 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, 2, 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, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 12, 13, 5, 7, 8, 9, 10, 14, 6, 30, 31, 9, 11, 12, 32, 33, 13, 34, 35, 15, 11, 16, 36, 37, 38, 39, 40, 17, 18, 41, 42, 43, 22, 23, 20, 44, 21, 45, 20, 21, 24, 46, 47, 26, 50, 27, 51, 25, 48, 49, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 56, 57, 58 }, conformers { { x { { 83733, 10, -4 }, { 38925, 10, -4 }, { 3079, 10, -3 }, { 37601, 10, -4 }, { 26723, 10, -4 }, { 32601, 10, -4 }, { 24912, 10, -4 }, { 40736, 10, -4 }, { 29511, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 2898, 10, -3 }, { 44803, 10, -4 }, { 37601, 10, -4 }, { 2, 10, 0 }, { 55202, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 57281, 10, -4 }, { 62633, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 66791, 10, -4 }, { 72144, 10, -4 }, { 74223, 10, -4 }, { 2894, 10, -3 }, { 21583, 10, -4 }, { 22416, 10, -4 }, { 19772, 10, -4 }, { 20606, 10, -4 }, { 40303, 10, -4 }, { 46751, 10, -4 }, { 46245, 10, -4 }, { 29412, 10, -4 }, { 22964, 10, -4 }, { 49943, 10, -4 }, { 4911, 10, -3 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 39721, 10, -4 }, { 43707, 10, -4 }, { 52673, 10, -4 }, { 61344, 10, -4 }, { 2682, 10, -3 }, { 22835, 10, -4 }, { 6808, 10, -3 }, { 76751, 10, -4 }, { 2274, 10, -3 }, { 2894, 10, -3 }, { 3514, 10, -3 } }, y { { -4425, 10, -4 }, { 52942, 10, -4 }, { 34672, 10, -4 }, { 2058, 10, -4 }, { 25536, 10, -4 }, { 17446, 10, -4 }, { 42762, 10, -4 }, { 35717, 10, -4 }, { 7935, 10, -4 }, { 7935, 10, -4 }, { 17446, 10, -4 }, { 51897, 10, -4 }, { 44852, 10, -4 }, { -7942, 10, -4 }, { 4845, 10, -4 }, { 4845, 10, -4 }, { -12942, 10, -4 }, { -12942, 10, -4 }, { -27942, 10, -4 }, { -22942, 10, -4 }, { -22942, 10, -4 }, { -4936, 10, -4 }, { 11536, 10, -4 }, { -37942, 10, -4 }, { -42942, 10, -4 }, { -8026, 10, -4 }, { 8446, 10, -4 }, { -1335, 10, -4 }, { -52942, 10, -4 }, { 29003, 10, -4 }, { 21076, 10, -4 }, { 46229, 10, -4 }, { 38302, 10, -4 }, { 29532, 10, -4 }, { 34217, 10, -4 }, { 22462, 10, -4 }, { 58082, 10, -4 }, { 53397, 10, -4 }, { 41385, 10, -4 }, { 49312, 10, -4 }, { 10742, 10, -4 }, { 2929, 10, -4 }, { -1051, 10, -4 }, { -9842, 10, -4 }, { -9842, 10, -4 }, { -26042, 10, -4 }, { -26042, 10, -4 }, { -43769, 10, -4 }, { -36866, 10, -4 }, { -9085, 10, -4 }, { 17601, 10, -4 }, { -37116, 10, -4 }, { -44019, 10, -4 }, { -14091, 10, -4 }, { 12595, 10, -4 }, { -52942, 10, -4 }, { -59142, 10, -4 }, { -52942, 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, 16, 16, 17, 18, 19, 19, 22, 23, 26, 27 }, aid2 { 9, 10, 9, 11, 11, 17, 18, 22, 23, 20, 21, 20, 21, 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 2 }, { 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 '00000371E07B00004400000000000000000000000001600000003C60 8000000000000001D000001C06000000000C0AC55E24B2C0930C1008A003246244008280202107 300898203866980820E2C1D391842008608000E8C8071080C00E0C000000000000001800000000 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-chlorophenyl)-2-methyl-1-(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-[[5-(4-chlorophenyl)-2-methyl-1-(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-[[5-(4-chlorophenyl)-2-methyl-1-(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-[[5-(4-chlorophenyl)-2-methyl-1-(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-[[5-(4-chlorophenyl)-2-methyl-1-(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-[[5-(4-chlorophenyl)-2-methyl-1-(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/C25H29ClN2S/c1-3-4-20-5-11-24(12-6-20)28-19(2)22( 18-27-13-15-29-16-14-27)17-25(28)21-7-9-23(26)10-8-21/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 "NENMWZCPQRCKPZ-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 { 66, 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 "424.1739978" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29ClN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.0" }, { 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)N2C(=C(C=C2C3=CC=C(C=C3)Cl)CN4CCSCC4)C" }, { 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)N2C(=C(C=C2C3=CC=C(C=C3)Cl)CN4CCSCC4)C" }, { 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 "424.1739978" } }, 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 } } }