PC-Compounds ::= { { id { id cid 23662343 }, 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 }, 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 }, charge { { aid 1, value 1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 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 { 7, 11, 12, 15, 18, 39, 18, 19, 22, 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, 44 }, order { ionic, single, single, double, single, single, double, double, 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 any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity any, 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 }, conformers { { x { { 47153, 10, -4 }, { 92365, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 10, -4 }, { 44545, 10, -4 }, { 61266, 10, -4 }, { 82854, 10, -4 }, { 65715, 10, -4 }, { 82854, 10, -4 }, { 98242, 10, -4 }, { 92365, 10, -4 }, { 72771, 10, -4 }, { 72771, 10, -4 }, { 106333, 10, -4 }, { 106333, 10, -4 }, { 95455, 10, -4 }, { 5605, 10, -3 }, { 48994, 10, -4 }, { 39329, 10, -4 }, { 51602, 10, -4 }, { 36721, 10, -4 }, { 32273, 10, -4 }, { 27056, 10, -4 }, { 22608, 10, -4 }, { 2, 10, 0 }, { 81897, 10, -4 }, { 87981, 10, -4 }, { 67041, 10, -4 }, { 109977, 10, -4 }, { 111349, 10, -4 }, { 102688, 10, -4 }, { 102688, 10, -4 }, { 111349, 10, -4 }, { 109977, 10, -4 }, { 67332, 10, -4 }, { 44619, 10, -4 }, { 90679, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 14008, 10, -4 } }, y { { 36983, 10, -4 }, { 2036, 10, -4 }, { -18182, 10, -4 }, { -31087, 10, -4 }, { -25734, 10, -4 }, { -615, 10, -3 }, { 27329, 10, -4 }, { 22812, 10, -4 }, { -11054, 10, -4 }, { 6073, 10, -4 }, { -1054, 10, -4 }, { -6054, 10, -4 }, { -14145, 10, -4 }, { -1013, 10, -4 }, { -11096, 10, -4 }, { -177, 10, -4 }, { -11932, 10, -4 }, { -23655, 10, -4 }, { 3504, 10, -4 }, { 1059, 10, -3 }, { 8021, 10, -4 }, { 20244, 10, -4 }, { -1632, 10, -4 }, { 15107, 10, -4 }, { -4201, 10, -4 }, { 12539, 10, -4 }, { 2885, 10, -4 }, { 5071, 10, -4 }, { -18529, 10, -4 }, { -338, 10, -3 }, { -5193, 10, -4 }, { 3468, 10, -4 }, { 4839, 10, -4 }, { -16948, 10, -4 }, { -15577, 10, -4 }, { -6916, 10, -4 }, { 12058, 10, -4 }, { 14983, 10, -4 }, { -36983, 10, -4 }, { -6026, 10, -4 }, { 21092, 10, -4 }, { -10186, 10, -4 }, { 16932, 10, -4 }, { 1292, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 14, 20, 21, 21, 23, 24, 25, 26 }, aid2 { 2, 18, 10, 22, 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 { 651, 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 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 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 "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabic yclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenyl-propanoate" }, { 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 "potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabic yclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate" }, { 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 "potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabic yclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate" }, { 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 "potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabic yclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate" }, { 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 "potassium;3-[(2-carboxy-3,3-dimethyl-7-oxidanylidene-4-thi a-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxidanylidene-2-phenyl-propanoate" }, { 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 "potassium;3-[(2-carboxy-7-keto-3,3-dimethyl-4-thia-1-azabi cyclo[3.2.0]heptan-6-yl)amino]-3-keto-2-phenyl-propionate" }, { 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);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DNAXYSPCMDEAQB-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.04443892" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H17KN2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.5" }, { 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(N2C(S1)C(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 { 152, 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 "416.04443892" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }