PC-Compounds ::= { { id { id cid 53383622 }, 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, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 24, 16, 29, 17, 30, 16, 17, 23, 34, 28, 35, 10, 11, 13, 10, 12, 16, 17, 14, 36, 12, 15, 37, 38, 39, 18, 40, 41, 19, 20, 21, 23, 27, 22, 42, 25, 43, 26, 44, 24, 45, 31, 46, 28, 47, 28, 48, 32, 49, 50, 51, 52, 53, 54, 55, 33, 56, 33, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral } }, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 46067, 10, -4 }, { 88887, 10, -4 }, { 66945, 10, -4 }, { 88147, 10, -4 }, { 80605, 10, -4 }, { 35961, 10, -4 }, { 66945, 10, -4 }, { 58855, 10, -4 }, { 71945, 10, -4 }, { 61945, 10, -4 }, { 66945, 10, -4 }, { 75035, 10, -4 }, { 49344, 10, -4 }, { 56067, 10, -4 }, { 66945, 10, -4 }, { 81456, 10, -4 }, { 71945, 10, -4 }, { 39563, 10, -4 }, { 59158, 10, -4 }, { 75605, 10, -4 }, { 58285, 10, -4 }, { 51067, 10, -4 }, { 32872, 10, -4 }, { 42977, 10, -4 }, { 75605, 10, -4 }, { 58285, 10, -4 }, { 36473, 10, -4 }, { 66945, 10, -4 }, { 98398, 10, -4 }, { 71945, 10, -4 }, { 2309, 10, -3 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 2927, 10, -3 }, { 75605, 10, -4 }, { 5355, 10, -3 }, { 61421, 10, -4 }, { 78135, 10, -4 }, { 80699, 10, -4 }, { 46059, 10, -4 }, { 4902, 10, -3 }, { 65054, 10, -4 }, { 80975, 10, -4 }, { 52916, 10, -4 }, { 51067, 10, -4 }, { 37081, 10, -4 }, { 80975, 10, -4 }, { 52916, 10, -4 }, { 40621, 10, -4 }, { 100314, 10, -4 }, { 104294, 10, -4 }, { 96482, 10, -4 }, { 77314, 10, -4 }, { 75045, 10, -4 }, { 66576, 10, -4 }, { 18942, 10, -4 }, { 24775, 10, -4 }, { 13936, 10, -4 }, { 24662, 10, -4 }, { 25121, 10, -4 }, { 33878, 10, -4 }, { 72505, 10, -4 }, { 80975, 10, -4 }, { 78705, 10, -4 } }, y { { 24624, 10, -4 }, { 12933, 10, -4 }, { 35194, 10, -4 }, { 27056, 10, -4 }, { 31534, 10, -4 }, { -10929, 10, -4 }, { -38854, 10, -4 }, { 7023, 10, -4 }, { 16534, 10, -4 }, { 16534, 10, -4 }, { 1146, 10, -4 }, { 7023, 10, -4 }, { 3933, 10, -4 }, { 24624, 10, -4 }, { -8854, 10, -4 }, { 19624, 10, -4 }, { 26534, 10, -4 }, { 6012, 10, -4 }, { 34135, 10, -4 }, { -13854, 10, -4 }, { -13854, 10, -4 }, { 40012, 10, -4 }, { -1419, 10, -4 }, { 34135, 10, -4 }, { -23854, 10, -4 }, { -23854, 10, -4 }, { 15523, 10, -4 }, { -28854, 10, -4 }, { 16023, 10, -4 }, { 43854, 10, -4 }, { 66, 10, -3 }, { 17602, 10, -4 }, { 10171, 10, -4 }, { -18361, 10, -4 }, { -43854, 10, -4 }, { 15204, 10, -4 }, { -1669, 10, -4 }, { 1654, 10, -4 }, { 9545, 10, -4 }, { -1325, 10, -4 }, { 10125, 10, -4 }, { 36051, 10, -4 }, { -10754, 10, -4 }, { -10754, 10, -4 }, { 46212, 10, -4 }, { 36051, 10, -4 }, { -26954, 10, -4 }, { -26954, 10, -4 }, { 2013, 10, -3 }, { 10126, 10, -4 }, { 17939, 10, -4 }, { 2192, 10, -3 }, { 40754, 10, -4 }, { 49224, 10, -4 }, { 46954, 10, -4 }, { -3947, 10, -4 }, { 23499, 10, -4 }, { 1146, 10, -3 }, { -14212, 10, -4 }, { -22968, 10, -4 }, { -22509, 10, -4 }, { -49224, 10, -4 }, { -46954, 10, -4 }, { -38485, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 11, 14, 15, 15, 18, 18, 19, 20, 21, 22, 23, 25, 26, 27, 31, 32 }, aid2 { 14, 24, 36, 15, 19, 20, 21, 23, 27, 22, 25, 26, 24, 31, 28, 28, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 711, 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 8 }, { 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 0 }, { 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 10 }, { 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 '00000371E07A38004000000000000000000000000001624000003060 0000000000000001D000001E04000000000E2CC5D806B20F830004088C0220D208008308802028 104888190E0C880C263EACB11B84302867E011A8A807BCD8F38F20000000000800004000000000 100000000000000000'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 "dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-(2-thienyl)pyrrolid ine-3,3-dicarboxylate" }, { 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 "(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2- thiophen-2-ylpyrrolidine-3,3-dicarboxylic acid dimethyl ester" }, { 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 "dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiop hen-2-ylpyrrolidine-3,3-dicarboxylate" }, { 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 "dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrol idine-3,3-dicarboxylate" }, { 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 "dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-pyrro lidine-3,3-dicarboxylate" }, { 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 "(2S,5R)-5-(4-methoxyphenyl)-1-o-anisyl-2-(2-thienyl)pyrrol idine-3,3-dicarboxylic acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H29NO6S/c1-31-20-13-11-18(12-14-20)21-16-27(25 (29)33-3,26(30)34-4)24(23-10-7-15-35-23)28(21)17-19-8-5-6-9-22(19)32-2/h5-15,2 1,24H,16-17H2,1-4H3/t21-,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DRNBDEQFZDYPHR-ZJSXRUAMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "495.17155882" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2CC(C(N2CC3=CC=CC=C3OC)C4=CC=CS4)(C(=O)OC) C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)[C@H]2CC([C@H](N2CC3=CC=CC=C3OC)C4=CC=CS4)( C(=O)OC)C(=O)OC" }, { 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 { 103, 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 "495.17155882" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }