PC-Compounds ::= { { id { id cid 60165879 }, 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, 87, 88, 89, 90, 91, 92, 93, 94 }, element { cl, s, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 39, 41, 42, 42, 43, 44, 44, 45, 45, 46, 47, 48, 48, 48 }, aid2 { 46, 4, 5, 11, 20, 19, 40, 88, 40, 41, 43, 48, 13, 19, 60, 19, 61, 38, 41, 87, 14, 15, 49, 16, 50, 51, 17, 52, 53, 18, 54, 55, 18, 56, 57, 58, 59, 23, 24, 22, 29, 30, 62, 25, 63, 64, 27, 65, 28, 66, 34, 35, 27, 28, 31, 67, 68, 69, 70, 71, 72, 73, 74, 38, 75, 76, 33, 36, 37, 39, 40, 77, 36, 78, 37, 79, 80, 81, 82, 83, 84, 85, 86, 42, 43, 44, 45, 46, 89, 47, 90, 47, 91, 92, 93, 94 }, order { single, double, double, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 33, above 32, top 39, bottom 40, below 77, parity any, 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, 87, 88, 89, 90, 91, 92, 93, 94 }, conformers { { x { { 108681, 10, -4 }, { 108681, 10, -4 }, { 126002, 10, -4 }, { 118681, 10, -4 }, { 98681, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 126002, 10, -4 }, { 134662, 10, -4 }, { 126002, 10, -4 }, { 143322, 10, -4 }, { 134662, 10, -4 }, { 143322, 10, -4 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 2269, 10, -3 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 108681, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 100021, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 6538, 10, -3 }, { 126002, 10, -4 }, { 130676, 10, -4 }, { 138647, 10, -4 }, { 123881, 10, -4 }, { 119896, 10, -4 }, { 145443, 10, -4 }, { 149428, 10, -4 }, { 138647, 10, -4 }, { 130676, 10, -4 }, { 149428, 10, -4 }, { 145443, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 19399, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 94651, 10, -4 }, { 122711, 10, -4 }, { 94651, 10, -4 }, { 122711, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 110802, 10, -4 }, { 114787, 10, -4 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 979, 10, -2 }, { 93915, 10, -4 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 10539, 10, -3 }, { 3672, 10, -3 }, { 10539, 10, -3 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 6228, 10, -3 }, { 6001, 10, -3 }, { 6848, 10, -3 } }, y { { 62, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 109525, 10, -4 }, { 94525, 10, -4 }, { 412, 10, -2 }, { 262, 10, -2 }, { 1212, 10, -2 }, { 1062, 10, -2 }, { 412, 10, -2 }, { 1262, 10, -2 }, { 1212, 10, -2 }, { 1362, 10, -2 }, { 1262, 10, -2 }, { 1412, 10, -2 }, { 1362, 10, -2 }, { 1112, 10, -2 }, { 862, 10, -2 }, { 49525, 10, -4 }, { 54525, 10, -4 }, { 812, 10, -2 }, { 812, 10, -2 }, { 64525, 10, -4 }, { 662, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 39525, 10, -4 }, { 54525, 10, -4 }, { 562, 10, -2 }, { 84525, 10, -4 }, { 94525, 10, -4 }, { 69525, 10, -4 }, { 69525, 10, -4 }, { 79525, 10, -4 }, { 79525, 10, -4 }, { 512, 10, -2 }, { 99525, 10, -4 }, { 99525, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 12, 10, 0 }, { 116451, 10, -4 }, { 116451, 10, -4 }, { 142026, 10, -4 }, { 135123, 10, -4 }, { 120374, 10, -4 }, { 127277, 10, -4 }, { 145949, 10, -4 }, { 145949, 10, -4 }, { 135123, 10, -4 }, { 142026, 10, -4 }, { 1243, 10, -2 }, { 1093, 10, -2 }, { 46425, 10, -4 }, { 48699, 10, -4 }, { 55601, 10, -4 }, { 843, 10, -2 }, { 843, 10, -2 }, { 681, 10, -2 }, { 681, 10, -2 }, { 39525, 10, -4 }, { 33325, 10, -4 }, { 39525, 10, -4 }, { 59894, 10, -4 }, { 57625, 10, -4 }, { 49155, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 91425, 10, -4 }, { 66425, 10, -4 }, { 66425, 10, -4 }, { 82625, 10, -4 }, { 82625, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 104894, 10, -4 }, { 102625, 10, -4 }, { 94155, 10, -4 }, { 381, 10, -2 }, { 112625, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 23, 24, 25, 25, 26, 26, 32, 32, 33, 34, 35, 42, 42, 43, 44, 45, 46 }, aid2 { 23, 24, 27, 28, 34, 35, 27, 28, 36, 37, 39, 36, 37, 43, 44, 45, 46, 47, 47 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 948, 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 7 }, { 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371F07F38004400000000000000000000000000000000003060 C1800000000000015000001E06104800000D2EC1D826330F82C00602880221D21870C208102425 000888990E0EC88C263685B71B84716866F61388A98798C8E08ED020002000080000A040004000 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 "5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethy l]-2-methoxy-benzamide;2-(4-isobutylphenyl)propanoic acid" }, { 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 "5-chloro-N-[2-[4-[[(cyclohexylamino)-oxomethyl]sulfamoyl]p henyl]ethyl]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid" }, { 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 "5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phen yl]ethyl]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid" }, { 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 "5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethy l]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid" }, { 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 "5-chloranyl-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]e thyl]-2-methoxy-benzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid" }, { 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 "5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethy l]-2-methoxy-benzamide;2-(4-isobutylphenyl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28ClN3O5S.C13H18O2/c1-32-21-12-9-17(24)15-20( 21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;1-9( 2)8-11-4-6-12(7-5-11)10(3)13(14)15/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,2 6,27,29);4-7,9-10H,8H2,1-3H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DELJFLGNKSKKDO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "699.2744997" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H46ClN3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "700.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=C(C=C(C=C1)Cl)C(=O)NCCC 2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=C(C=C(C=C1)Cl)C(=O)NCCC 2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3" }, { 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 { 159, 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 "699.2744997" } }, count { heavy-atom 48, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }