PC-Compounds ::= { { id { id cid 21389287 }, 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 }, element { s, p, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 14, 4, 5, 6, 13, 16, 38, 39, 19, 22, 45, 22, 12, 13, 16, 15, 19, 37, 15, 28, 14, 29, 17, 18, 16, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 40, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44, 46 }, order { single, single, single, single, double, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 12, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 40, 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 }, conformers { { x { { 92365, 10, -4 }, { 95455, 10, -4 }, { 65715, 10, -4 }, { 98545, 10, -4 }, { 85944, 10, -4 }, { 104965, 10, -4 }, { 53442, 10, -4 }, { 44545, 10, -4 }, { 61266, 10, -4 }, { 82854, 10, -4 }, { 65715, 10, -4 }, { 82854, 10, -4 }, { 92365, 10, -4 }, { 98242, 10, -4 }, { 72771, 10, -4 }, { 72771, 10, -4 }, { 106333, 10, -4 }, { 106333, 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 }, { 104609, 10, -4 }, { 84655, 10, -4 }, { 44619, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 46162, 10, -4 }, { 14008, 10, -4 } }, y { { 2606, 10, -4 }, { -23085, 10, -4 }, { -17612, 10, -4 }, { -32596, 10, -4 }, { -26175, 10, -4 }, { -19995, 10, -4 }, { -558, 10, -3 }, { 27899, 10, -4 }, { 23382, 10, -4 }, { -10484, 10, -4 }, { 6643, 10, -4 }, { -484, 10, -4 }, { -13575, 10, -4 }, { -5484, 10, -4 }, { -443, 10, -4 }, { -10526, 10, -4 }, { 393, 10, -4 }, { -11362, 10, -4 }, { 4074, 10, -4 }, { 1116, 10, -3 }, { 8592, 10, -4 }, { 20814, 10, -4 }, { -1062, 10, -4 }, { 15677, 10, -4 }, { -3631, 10, -4 }, { 13109, 10, -4 }, { 3455, 10, -4 }, { 5641, 10, -4 }, { -17959, 10, -4 }, { -281, 10, -3 }, { -4622, 10, -4 }, { 4038, 10, -4 }, { 5409, 10, -4 }, { -16378, 10, -4 }, { -15007, 10, -4 }, { -6346, 10, -4 }, { 12628, 10, -4 }, { -33885, 10, -4 }, { -3224, 10, -3 }, { 15553, 10, -4 }, { -5455, 10, -4 }, { 21662, 10, -4 }, { -9616, 10, -4 }, { 17502, 10, -4 }, { 33885, 10, -4 }, { 1862, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 15, 20, 21, 21, 23, 24, 25, 26 }, aid2 { 1, 2, 11, 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 { 703, 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 8 }, { 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 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 '00000371E07B38024000000000000000000000005801600000003000 00000580000000010000001E0C100820000D28CDD804B20883C00218884221D218800200006000 1008888188008808603EA8953194600026F601A8880798C8E08E80000000000000000000000000 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 "3-[(3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2 .0]heptan-6-yl)amino]-3-oxo-2-phenyl-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 "3-[(3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2 .0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoic 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 "3-[(3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2 .0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoic 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 "3-[(3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2 .0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoic 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 "3-[(3,3-dimethyl-7-oxidanylidene-2-phosphono-4-thia-1-azab icyclo[3.2.0]heptan-6-yl)amino]-3-oxidanylidene-2-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 "3-keto-3-[(7-keto-3,3-dimethyl-2-phosphono-4-thia-1-azabic yclo[3.2.0]heptan-6-yl)amino]-2-phenyl-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/C16H19N2O7PS/c1-16(2)15(26(23,24)25)18-12(20)10(1 3(18)27-16)17-11(19)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-10,13,15H,1-2H3,(H,17,19)( H,21,22)(H2,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VBLJQEDLMDZIEO-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 { 4, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.06505912" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H19N2O7PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.4" }, { 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)P(=O)(O)O)C" }, { 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)P(=O)(O)O)C" }, { 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 { 17, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.06505912" } }, 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 1, tautomers -1 } } }