PC-Compounds ::= { { id { id cid 70560475 }, 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 { br, 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 } }, bonds { aid1 { 1, 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, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 11, 12, 15, 18, 39, 18, 19, 22, 43, 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, 26, 40, 27, 41, 27, 42, 44 }, order { single, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 28, parity clockwise, 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 { { 34881, 10, -4 }, { 92365, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 10, -4 }, { 61266, 10, -4 }, { 44545, 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 }, { 32273, 10, -4 }, { 36721, 10, -4 }, { 22608, 10, -4 }, { 27056, 10, -4 }, { 2, 10, 0 }, { 81542, 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 }, { 18233, 10, -4 }, { 2544, 10, -3 }, { 62883, 10, -4 }, { 14008, 10, -4 } }, y { { 28854, 10, -4 }, { 6129, 10, -4 }, { -14089, 10, -4 }, { -26994, 10, -4 }, { -21641, 10, -4 }, { -2057, 10, -4 }, { 26905, 10, -4 }, { 31422, 10, -4 }, { -6962, 10, -4 }, { 10165, 10, -4 }, { 3038, 10, -4 }, { -1962, 10, -4 }, { -10052, 10, -4 }, { 308, 10, -3 }, { -7003, 10, -4 }, { 3916, 10, -4 }, { -7839, 10, -4 }, { -19562, 10, -4 }, { 7597, 10, -4 }, { 14683, 10, -4 }, { 12114, 10, -4 }, { 24337, 10, -4 }, { 192, 10, -2 }, { 246, 10, -3 }, { 16632, 10, -4 }, { -108, 10, -4 }, { 6978, 10, -4 }, { 11436, 10, -4 }, { -14436, 10, -4 }, { 713, 10, -4 }, { -11, 10, -2 }, { 7561, 10, -4 }, { 8932, 10, -4 }, { -12855, 10, -4 }, { -11484, 10, -4 }, { -2824, 10, -4 }, { 16151, 10, -4 }, { 19076, 10, -4 }, { -3289, 10, -3 }, { -1933, 10, -4 }, { 21025, 10, -4 }, { -6093, 10, -4 }, { 3289, 10, -3 }, { 5385, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, 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 "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 686, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38004010000000000000000000005801600000003000 00000580000000010000001E0450080001AD28C5D804B20883C00208880221D218000200006000 140888818800A80A603EA8953194600026F601B88A1798C8E08E80000000000080000000000000 010000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-3,3-dim ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-2-carboxy-1-oxoethyl]amino]-3,3 -dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3 ,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3,3-dime thyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-3-oxidanyl-3-oxidanylidene-prop anoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2- carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-7-keto- 3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H17BrN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14( 20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18/h3-6,9-11,14H,1-2H3,(H,19,21)(H, 23,24)(H,25,26)/t9?,10?,11?,14-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QMRKRMBPJNAEMB-FOQMGDCRSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.99907" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H17BrN2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=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 "2021.10.14" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.99907" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }