PC-Compounds ::= { { id { id cid 4834110 }, 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 }, element { cl, cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 22, 23, 5, 6, 9, 16, 15, 17, 15, 20, 12, 34, 21, 24, 44, 12, 13, 14, 32, 15, 33, 35, 36, 37, 38, 39, 40, 22, 23, 20, 41, 42, 19, 20, 24, 21, 25, 26, 27, 28, 43, 29, 45, 31, 46, 30, 47, 30, 48, 31, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 15, below 33, 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 }, conformers { { x { { 108134, 10, -4 }, { 75208, 10, -4 }, { 88564, 10, -4 }, { 62781, 10, -4 }, { 9807, 10, -3 }, { 79059, 10, -4 }, { 79244, 10, -4 }, { 43211, 10, -4 }, { 85458, 10, -4 }, { 46783, 10, -4 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 72101, 10, -4 }, { 72566, 10, -4 }, { 91671, 10, -4 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 101456, 10, -4 }, { 84993, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 104563, 10, -4 }, { 88099, 10, -4 }, { 2, 10, 0 }, { 97884, 10, -4 }, { 2, 10, 0 }, { 75061, 10, -4 }, { 79813, 10, -4 }, { 89598, 10, -4 }, { 57931, 10, -4 }, { 53142, 10, -4 }, { 60488, 10, -4 }, { 77994, 10, -4 }, { 74027, 10, -4 }, { 66208, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 110629, 10, -4 }, { 83958, 10, -4 }, { 14631, 10, -4 }, { 9981, 10, -3 }, { 14631, 10, -4 } }, y { { 22964, 10, -4 }, { 33726, 10, -4 }, { 1884, 10, -3 }, { -4295, 10, -4 }, { 15733, 10, -4 }, { 21946, 10, -4 }, { -9676, 10, -4 }, { -8419, 10, -4 }, { 9335, 10, -4 }, { -41462, 10, -4 }, { 14715, 10, -4 }, { 7272, 10, -4 }, { 12653, 10, -4 }, { 24221, 10, -4 }, { -2233, 10, -4 }, { 28345, 10, -4 }, { -138, 10, -2 }, { -25368, 10, -4 }, { -28415, 10, -4 }, { -15862, 10, -4 }, { -38415, 10, -4 }, { 30407, 10, -4 }, { 35788, 10, -4 }, { -33415, 10, -4 }, { -23415, 10, -4 }, { -43415, 10, -4 }, { 39912, 10, -4 }, { 45293, 10, -4 }, { -28415, 10, -4 }, { 47355, 10, -4 }, { -38415, 10, -4 }, { 15994, 10, -4 }, { 2658, 10, -4 }, { 472, 10, -3 }, { 1872, 10, -3 }, { 11375, 10, -4 }, { 6587, 10, -4 }, { 22294, 10, -4 }, { 30114, 10, -4 }, { 26147, 10, -4 }, { -19997, 10, -4 }, { -14674, 10, -4 }, { -33415, 10, -4 }, { -47355, 10, -4 }, { -17215, 10, -4 }, { -49615, 10, -4 }, { 41191, 10, -4 }, { 49908, 10, -4 }, { -25315, 10, -4 }, { 53249, 10, -4 }, { -41515, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 16, 16, 18, 18, 19, 19, 21, 22, 23, 25, 26, 27, 28, 29 }, aid2 { 21, 24, 11, 22, 23, 19, 24, 21, 25, 26, 27, 28, 29, 31, 30, 30, 31 } } } } } }, 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 { 747, 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 6 }, { 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 2 }, { 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 9 }, { 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 '00000371E07B38004600000000000000000000000001600000003060 0000000000005801F400001E06104000000D2EE1DE263EC9F2C99402A803B4F74C72C280303507 2008D9B1F866D80A20FAC1979587218864D001C8C9C7BCD8E38E80000000008200800000000001 040100000000000000'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 "[2-(1H-indol-3-yl)-2-oxo-ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butanoate" }, { 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 "2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] 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 "[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate" }, { 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 "[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate" }, { 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 "[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl] 2-[[2,6-bis(chloranyl)phenyl]sulfonylamino]-3-methyl-butanoate" }, { 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 "2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butyric acid [2-(1H-indol-3-yl)-2-keto-ethyl] 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/C21H20Cl2N2O5S/c1-12(2)19(25-31(28,29)20-15(22)7- 5-8-16(20)23)21(27)30-11-18(26)14-10-24-17-9-4-3-6-13(14)17/h3-10,12,19,24-25H ,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RBYIMXNASLXXRG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.0469983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20Cl2N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.4" }, { 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)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C 3Cl)Cl" }, { 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)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C 3Cl)Cl" }, { 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 { 114, 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 "482.0469983" } }, count { heavy-atom 31, 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 1, tautomers -1 } } }