PC-Compounds ::= { { id { id cid 44246997 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { s, f, f, f, o, o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 45, 46, 46, 48, 48, 48, 49 }, aid2 { 9, 10, 16, 33, 49, 49, 49, 21, 22, 25, 34, 25, 47, 48, 50, 86, 50, 19, 20, 54, 21, 22, 26, 24, 28, 18, 19, 21, 51, 20, 22, 52, 23, 25, 24, 53, 27, 55, 56, 57, 58, 29, 59, 60, 30, 31, 32, 61, 62, 37, 38, 35, 63, 36, 64, 65, 66, 67, 40, 41, 68, 69, 70, 39, 71, 39, 72, 42, 73, 43, 74, 75, 45, 76, 46, 77, 44, 78, 44, 79, 80, 47, 81, 47, 82, 83, 84, 85, 50 }, order { double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 19, bottom 21, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 22, bottom 20, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 14, top 17, bottom 23, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 18, bottom 24, below 53, parity clockwise, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 79548, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 117589, 10, -4 }, { 117589, 10, -4 }, { 78284, 10, -4 }, { 83352, 10, -4 }, { 70037, 10, -4 }, { 89058, 10, -4 }, { 67187, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 89632, 10, -4 }, { 120319, 10, -4 }, { 82638, 10, -4 }, { 10502, 10, -3 }, { 10502, 10, -3 }, { 9551, 10, -3 }, { 9551, 10, -3 }, { 114482, 10, -4 }, { 114482, 10, -4 }, { 986, 10, -2 }, { 92419, 10, -4 }, { 87419, 10, -4 }, { 130319, 10, -4 }, { 96521, 10, -4 }, { 75947, 10, -4 }, { 135319, 10, -4 }, { 8701, 10, -3 }, { 103952, 10, -4 }, { 66165, 10, -4 }, { 76458, 10, -4 }, { 70194, 10, -4 }, { 84931, 10, -4 }, { 101873, 10, -4 }, { 145319, 10, -4 }, { 130319, 10, -4 }, { 92362, 10, -4 }, { 83149, 10, -4 }, { 66676, 10, -4 }, { 150319, 10, -4 }, { 135319, 10, -4 }, { 145319, 10, -4 }, { 80059, 10, -4 }, { 63586, 10, -4 }, { 70277, 10, -4 }, { 57406, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 105031, 10, -4 }, { 105031, 10, -4 }, { 89386, 10, -4 }, { 83432, 10, -4 }, { 103486, 10, -4 }, { 92408, 10, -4 }, { 92636, 10, -4 }, { 98559, 10, -4 }, { 136145, 10, -4 }, { 129242, 10, -4 }, { 81205, 10, -4 }, { 73624, 10, -4 }, { 82403, 10, -4 }, { 109849, 10, -4 }, { 64876, 10, -4 }, { 60101, 10, -4 }, { 67454, 10, -4 }, { 73838, 10, -4 }, { 65178, 10, -4 }, { 6655, 10, -3 }, { 79034, 10, -4 }, { 106481, 10, -4 }, { 148419, 10, -4 }, { 124119, 10, -4 }, { 91073, 10, -4 }, { 89214, 10, -4 }, { 62528, 10, -4 }, { 156519, 10, -4 }, { 132219, 10, -4 }, { 148419, 10, -4 }, { 84207, 10, -4 }, { 57522, 10, -4 }, { 56117, 10, -4 }, { 51341, 10, -4 }, { 58695, 10, -4 }, { 3135, 10, -3 } }, y { { 46186, 10, -4 }, { 56023, 10, -4 }, { 69683, 10, -4 }, { 52363, 10, -4 }, { 92929, 10, -4 }, { 57824, 10, -4 }, { 85277, 10, -4 }, { 9848, 10, -3 }, { 49276, 10, -4 }, { 43096, 10, -4 }, { 8144, 10, -4 }, { 61023, 10, -4 }, { 76023, 10, -4 }, { 75376, 10, -4 }, { 75376, 10, -4 }, { 55696, 10, -4 }, { 80376, 10, -4 }, { 70376, 10, -4 }, { 83466, 10, -4 }, { 67286, 10, -4 }, { 83424, 10, -4 }, { 67329, 10, -4 }, { 92977, 10, -4 }, { 57776, 10, -4 }, { 89344, 10, -4 }, { 75376, 10, -4 }, { 102759, 10, -4 }, { 63128, 10, -4 }, { 66716, 10, -4 }, { 105849, 10, -4 }, { 10945, 10, -3 }, { 61049, 10, -4 }, { 36675, 10, -4 }, { 91155, 10, -4 }, { 11563, 10, -3 }, { 119231, 10, -4 }, { 66716, 10, -4 }, { 58056, 10, -4 }, { 122321, 10, -4 }, { 29244, 10, -4 }, { 34596, 10, -4 }, { 58056, 10, -4 }, { 49396, 10, -4 }, { 49396, 10, -4 }, { 19733, 10, -4 }, { 25086, 10, -4 }, { 17654, 10, -4 }, { 6065, 10, -4 }, { 61023, 10, -4 }, { 66023, 10, -4 }, { 88876, 10, -4 }, { 61876, 10, -4 }, { 66316, 10, -4 }, { 75376, 10, -4 }, { 8916, 10, -3 }, { 93302, 10, -4 }, { 51579, 10, -4 }, { 56913, 10, -4 }, { 77497, 10, -4 }, { 81482, 10, -4 }, { 66413, 10, -4 }, { 68876, 10, -4 }, { 1017, 10, -2 }, { 107534, 10, -4 }, { 67113, 10, -4 }, { 5976, 10, -3 }, { 54984, 10, -4 }, { 96171, 10, -4 }, { 94799, 10, -4 }, { 86139, 10, -4 }, { 117546, 10, -4 }, { 12338, 10, -3 }, { 72085, 10, -4 }, { 58056, 10, -4 }, { 128386, 10, -4 }, { 30533, 10, -4 }, { 39204, 10, -4 }, { 58056, 10, -4 }, { 44026, 10, -4 }, { 44026, 10, -4 }, { 15126, 10, -4 }, { 23797, 10, -4 }, { 12129, 10, -4 }, { 4775, 10, -4 }, { 0, 10, 0 }, { 64123, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 18, 19, 20, 27, 27, 29, 29, 30, 31, 33, 33, 35, 36, 37, 38, 40, 41, 42, 43, 45, 46 }, aid2 { 51, 52, 23, 24, 30, 31, 37, 38, 35, 36, 40, 41, 39, 39, 42, 43, 45, 46, 44, 44, 47, 47 } } } } } }, 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 { 119, 10, 1 } }, { 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 14 }, { 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 2 }, { 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 12 }, { 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 '00000371F07F3D80400000000000000000000000000162C000003060 C0000000160000015000001F04104800000DACC1D816320F83C00602880221D21870C208102020 000888998E0C880E663A84F13B95302864D63198A807BFDFE39E80800000000000000100000000 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 "methyl (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl ]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trif luoroacetic acid" }, { 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 "(1S,3R,3aS,6aR)-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]m ethyl]-4,6-dioxo-3,5-bis(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrro le-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid" }, { 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 "methyl (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[et hyl-(4-methoxyphenyl)sulfonylamino]methyl]-4,6-dioxo-1,2,3a,6a-t etrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid" }, { 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 "methyl (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl] -4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifl uoroacetic acid" }, { 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 "methyl (1S,3R,3aS,6aR)-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl]-4,6-bis(oxi danylidene)-3,5-bis(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3- carboxylate;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "(1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)su lfonyl-amino]methyl]-4,6-diketo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-ca rboxylic acid methyl ester;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H35N3O7S.C2HF3O2/c1-4-34(43(39,40)25-17-15-24( 41-2)16-18-25)21-26-27-28(30(37)35(29(27)36)20-23-13-9-6-10-14-23)32(33-26,31( 38)42-3)19-22-11-7-5-8-12-22;3-2(4,5)1(6)7/h5-18,26-28,33H,4,19-21H2,1-3H3;(H, 6,7)/t26-,27+,28-,32-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XEAYIYHNWOPOCB-DFIRYKNVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "719.21243539" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H36F3N3O9S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "719.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC1C2C(C(=O)N(C2=O)CC3=CC=CC=C3)C(N1)(CC4=CC=CC=C4)C(= O)OC)S(=O)(=O)C5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)( CC4=CC=CC=C4)C(=O)OC)S(=O)(=O)C5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O" }, { 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 { 168, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "719.21243539" } }, count { heavy-atom 50, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }