PC-Compounds ::= { { id { id cid 51722982 }, 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, o, o, o, o, o, n, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity clockwise, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 24, rbottom 35, parity same, type planar } }, 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 { { 5135, 10, -3 }, { 7715, 10, -3 }, { 89422, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 132529, 10, -4 }, { 6001, 10, -3 }, { 7715, 10, -3 }, { 91263, 10, -4 }, { 6001, 10, -3 }, { 70093, 10, -4 }, { 70093, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 86814, 10, -4 }, { 5135, 10, -3 }, { 93871, 10, -4 }, { 3403, 10, -3 }, { 103535, 10, -4 }, { 25369, 10, -4 }, { 106143, 10, -4 }, { 110592, 10, -4 }, { 25369, 10, -4 }, { 115808, 10, -4 }, { 120256, 10, -4 }, { 122864, 10, -4 }, { 62194, 10, -4 }, { 67703, 10, -4 }, { 75533, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 87879, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 }, { 95638, 10, -4 }, { 85271, 10, -4 }, { 6001, 10, -3 }, { 101768, 10, -4 }, { 108975, 10, -4 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 }, { 117425, 10, -4 }, { 124631, 10, -4 }, { 136904, 10, -4 } }, y { { -10254, 10, -4 }, { 11873, 10, -4 }, { -159, 10, -4 }, { 24746, 10, -4 }, { 24746, 10, -4 }, { -6625, 10, -4 }, { 4746, 10, -4 }, { -12381, 10, -4 }, { -26553, 10, -4 }, { -5254, 10, -4 }, { -5296, 10, -4 }, { 4787, 10, -4 }, { 9746, 10, -4 }, { -5254, 10, -4 }, { 4746, 10, -4 }, { -9813, 10, -4 }, { 19746, 10, -4 }, { -16899, 10, -4 }, { 9746, 10, -4 }, { -1433, 10, -3 }, { 4746, 10, -4 }, { -4676, 10, -4 }, { -21416, 10, -4 }, { -5254, 10, -4 }, { -2108, 10, -4 }, { -18848, 10, -4 }, { -9194, 10, -4 }, { -13469, 10, -4 }, { -11016, 10, -4 }, { -18367, 10, -4 }, { -4178, 10, -4 }, { -1108, 10, -3 }, { -18491, 10, -4 }, { 15946, 10, -4 }, { 7846, 10, -4 }, { -30946, 10, -4 }, { -28145, 10, -4 }, { 30946, 10, -4 }, { -283, 10, -4 }, { -27401, 10, -4 }, { -5254, 10, -4 }, { -11454, 10, -4 }, { -5254, 10, -4 }, { 3877, 10, -4 }, { -23241, 10, -4 }, { -11018, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 18, 20, 20, 22, 23, 25, 26 }, aid2 { 28, 8, 9, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 699, 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 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 '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 "(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]- 8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 "(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]am ino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyli c 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 "(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxy phenyl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2. 0]oct-2-ene-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 "(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]- 8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 "(6S,7S)-7-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amin o]-8-oxidanylidene-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c arboxylic 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 "(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]- 8-keto-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(1 0)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20 ,23)(H,25,26)/b3-2-/t12-,13+,17+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WDLWHQDACQUCJR-VONSTXMMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -14, 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 "389.10454189" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=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 "C/C=C\C1=C(N2[C@H]([C@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O) N)SC1)C(=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 { 158, 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 "389.10454189" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }