PC-Compounds ::= { { id { id cid 66618610 }, 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 }, element { k, s, o, o, o, o, o, o, n, n, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 12, 15, 18, 39, 18, 19, 22, 44, 22, 11, 13, 15, 14, 19, 37, 14, 28, 13, 16, 17, 18, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 38, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43, 45 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 18, bottom 12, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 38, 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 }, conformers { { x { { 46168, 10, -4 }, { 78357, 10, -4 }, { 51707, 10, -4 }, { 74756, 10, -4 }, { 91228, 10, -4 }, { 39434, 10, -4 }, { 30537, 10, -4 }, { 47258, 10, -4 }, { 68846, 10, -4 }, { 51707, 10, -4 }, { 68846, 10, -4 }, { 84235, 10, -4 }, { 78357, 10, -4 }, { 58763, 10, -4 }, { 58763, 10, -4 }, { 92325, 10, -4 }, { 92325, 10, -4 }, { 81447, 10, -4 }, { 42042, 10, -4 }, { 34986, 10, -4 }, { 25321, 10, -4 }, { 37594, 10, -4 }, { 22713, 10, -4 }, { 18265, 10, -4 }, { 13048, 10, -4 }, { 86, 10, -2 }, { 5992, 10, -4 }, { 67534, 10, -4 }, { 73973, 10, -4 }, { 61154, 10, -4 }, { 95969, 10, -4 }, { 97341, 10, -4 }, { 8868, 10, -3 }, { 8868, 10, -3 }, { 97341, 10, -4 }, { 95969, 10, -4 }, { 53324, 10, -4 }, { 30611, 10, -4 }, { 76671, 10, -4 }, { 27088, 10, -4 }, { 19882, 10, -4 }, { 11432, 10, -4 }, { 4225, 10, -4 }, { 32154, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 64041, 10, -4 }, { 43824, 10, -4 }, { 30919, 10, -4 }, { 36271, 10, -4 }, { 55856, 10, -4 }, { 89335, 10, -4 }, { 84818, 10, -4 }, { 50951, 10, -4 }, { 68078, 10, -4 }, { 60951, 10, -4 }, { 55951, 10, -4 }, { 47861, 10, -4 }, { 60992, 10, -4 }, { 5091, 10, -3 }, { 61829, 10, -4 }, { 50073, 10, -4 }, { 3835, 10, -3 }, { 6551, 10, -3 }, { 72595, 10, -4 }, { 70027, 10, -4 }, { 82249, 10, -4 }, { 60373, 10, -4 }, { 77112, 10, -4 }, { 57805, 10, -4 }, { 74544, 10, -4 }, { 6489, 10, -3 }, { 69349, 10, -4 }, { 43477, 10, -4 }, { 66713, 10, -4 }, { 56813, 10, -4 }, { 65473, 10, -4 }, { 66845, 10, -4 }, { 45057, 10, -4 }, { 46429, 10, -4 }, { 55089, 10, -4 }, { 74063, 10, -4 }, { 76988, 10, -4 }, { 25022, 10, -4 }, { 5598, 10, -3 }, { 83098, 10, -4 }, { 51819, 10, -4 }, { 78937, 10, -4 }, { 9532, 10, -3 }, { 63298, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 14, 20, 21, 21, 23, 24, 25, 26 }, aid2 { 28, 18, 10, 19, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 645, 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 3 }, { 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 5 }, { 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 '00000371E07B38004040000000000000000000005801600000003000 00000580000000010000001E04100800000D28C5D804B20883C00208880221D218000200006000 100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14( 19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22 ,23)(H,24,25);/t9?,10-,11+,14-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BGLQCEQQNQMZMO-GJUCOGTPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.05226396" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18KN2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[K]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O )O)C(=O)O)C.[K]" }, { 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 { 149, 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 "417.05226396" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }