PC-Compounds ::= { { id { id cid 70478368 }, 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 { s, o, o, o, o, o, o, n, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 11, 15, 13, 17, 19, 38, 19, 26, 43, 44, 45, 11, 13, 14, 12, 17, 29, 20, 36, 37, 12, 27, 13, 28, 16, 19, 16, 30, 31, 18, 20, 32, 33, 34, 21, 35, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 20, above 10, top 17, bottom 21, below 35, 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 { { 2269, 10, -3 }, { 48489, 10, -4 }, { 60762, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 103869, 10, -4 }, { 54122, 10, -4 }, { 3135, 10, -3 }, { 48489, 10, -4 }, { 62602, 10, -4 }, { 3135, 10, -3 }, { 41433, 10, -4 }, { 41433, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 58154, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 6521, 10, -3 }, { 74875, 10, -4 }, { 77483, 10, -4 }, { 81932, 10, -4 }, { 87148, 10, -4 }, { 91596, 10, -4 }, { 94204, 10, -4 }, { 33533, 10, -4 }, { 39043, 10, -4 }, { 46872, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 59218, 10, -4 }, { 66978, 10, -4 }, { 5661, 10, -3 }, { 1403, 10, -3 }, { 73108, 10, -4 }, { 80315, 10, -4 }, { 88765, 10, -4 }, { 95971, 10, -4 }, { 108244, 10, -4 }, { 59491, 10, -4 }, { 48752, 10, -4 } }, y { { 20691, 10, -4 }, { 42818, 10, -4 }, { 30786, 10, -4 }, { 55691, 10, -4 }, { 55691, 10, -4 }, { 2432, 10, -3 }, { 8191, 10, -3 }, { 35691, 10, -4 }, { 18564, 10, -4 }, { 4393, 10, -4 }, { 25691, 10, -4 }, { 2565, 10, -3 }, { 35733, 10, -4 }, { 40691, 10, -4 }, { 25691, 10, -4 }, { 35691, 10, -4 }, { 21133, 10, -4 }, { 40691, 10, -4 }, { 50691, 10, -4 }, { 14047, 10, -4 }, { 16615, 10, -4 }, { 26269, 10, -4 }, { 953, 10, -3 }, { 28838, 10, -4 }, { 12098, 10, -4 }, { 21752, 10, -4 }, { 17476, 10, -4 }, { 19929, 10, -4 }, { 12579, 10, -4 }, { 26768, 10, -4 }, { 19865, 10, -4 }, { 46061, 10, -4 }, { 43791, 10, -4 }, { 35322, 10, -4 }, { 12455, 10, -4 }, { 0, 10, 0 }, { 2801, 10, -4 }, { 61891, 10, -4 }, { 30662, 10, -4 }, { 3544, 10, -4 }, { 34823, 10, -4 }, { 7705, 10, -4 }, { 19927, 10, -4 }, { 8501, 10, -3 }, { 8501, 10, -3 } }, style { annotation { wedge-down, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 27, 9, 10, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 629, 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 5 }, { 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 4 }, { 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 '00000371E07B38004000000000000000000000005800000000003040 00000000100000010000001E04100800000C2CC5D804B20E83C00208880225D258008200006020 100888818E0CC80A663AA2953394700064D611B8990798D8818E20000000000000004000000000 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 "(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "(6R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-m ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3 -methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "(6R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3-met hyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3 -methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7) 16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,2 1)(H,23,24);1H2/t10?,11?,15-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBFNMSULHIODTC-KJTIIWGRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { 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(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O" }, { 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](C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O" }, { 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 { 159, 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 "381.09945651" } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }