PC-Compounds ::= { { id { id cid 70630415 }, 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 }, element { i, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 9, 10, 13, 16, 34, 16, 17, 9, 11, 13, 12, 17, 33, 12, 25, 11, 14, 15, 16, 26, 13, 27, 28, 29, 30, 31, 32, 18, 19, 35, 36, 20, 21, 22, 37, 23, 38, 24, 39, 24, 40, 41 }, order { single, single, single, double, single, single, double, 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 9, above 2, top 12, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 9, bottom 13, below 27, 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 }, conformers { { x { { 105287, 10, -4 }, { 92365, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 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 }, { 36721, 10, -4 }, { 32273, 10, -4 }, { 27056, 10, -4 }, { 22608, 10, -4 }, { 2, 10, 0 }, { 81542, 10, -4 }, { 87981, 10, -4 }, { 67041, 10, -4 }, { 109051, 10, -4 }, { 112292, 10, -4 }, { 102688, 10, -4 }, { 111349, 10, -4 }, { 109977, 10, -4 }, { 67332, 10, -4 }, { 90679, 10, -4 }, { 5408, 10, -3 }, { 46385, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 14008, 10, -4 } }, y { { 20707, 10, -4 }, { 12974, 10, -4 }, { -7243, 10, -4 }, { -20149, 10, -4 }, { -14796, 10, -4 }, { 4788, 10, -4 }, { -116, 10, -4 }, { 17011, 10, -4 }, { 9884, 10, -4 }, { 4884, 10, -4 }, { -3207, 10, -4 }, { 9925, 10, -4 }, { -158, 10, -4 }, { 10762, 10, -4 }, { -994, 10, -4 }, { -12717, 10, -4 }, { 14442, 10, -4 }, { 21528, 10, -4 }, { 1896, 10, -3 }, { 9306, 10, -4 }, { 26045, 10, -4 }, { 6737, 10, -4 }, { 23477, 10, -4 }, { 13823, 10, -4 }, { 18282, 10, -4 }, { -7591, 10, -4 }, { 7558, 10, -4 }, { 5189, 10, -4 }, { 1247, 10, -3 }, { -601, 10, -3 }, { -4639, 10, -4 }, { 4022, 10, -4 }, { 22996, 10, -4 }, { -26045, 10, -4 }, { 25074, 10, -4 }, { 27152, 10, -4 }, { 4913, 10, -4 }, { 32031, 10, -4 }, { 752, 10, -4 }, { 2787, 10, -3 }, { 1223, 10, -3 } }, style { annotation { wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 12, 19, 19, 20, 21, 22, 23 }, aid2 { 25, 15, 16, 8, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 554, 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 5 }, { 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 '00000371E07B38004002000000000000000000005801600000003000 00000580000000010000001E04300800000C28C7D804B20883C00208880221D218000200006000 100888818800880A603AA09531946000249600B888071888808E00000000000000000000000000 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 "(5S)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amin o]-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 "2021.05.07" }, value sval "(5S)-3-(iodomethyl)-3-methyl-7-oxo-6-[(1-oxo-2-phenylethyl )amino]-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 "2021.05.07" }, value sval "(5S)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacet yl)amino]-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 "2021.05.07" }, value sval "(5S)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amin o]-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 "2021.05.07" }, value sval "(5S)-3-(iodanylmethyl)-3-methyl-7-oxidanylidene-6-(2-pheny lethanoylamino)-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 "2021.05.07" }, value sval "(5S)-3-(iodomethyl)-7-keto-3-methyl-6-[(2-phenylacetyl)ami no]-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 "2021.05.07" }, value sval "InChI=1S/C16H17IN2O4S/c1-16(8-17)12(15(22)23)19-13(21)11(1 4(19)24-16)18-10(20)7-9-5-3-2-4-6-9/h2-6,11-12,14H,7-8H2,1H3,(H,18,20)(H,22,23 )/t11?,12?,14-,16?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BCXPXVUNUOEOBL-VWVFYJPSSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "459.99538" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H17IN2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.3" }, { 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)CC3=CC=CC=C3)C(=O)O)CI" }, { 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(N2[C@@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CI" }, { 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 { 112, 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 "459.99538" } }, count { heavy-atom 24, 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 } } }