PC-Compounds ::= { { id { id cid 69684128 }, 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, 47, 48, 49 }, 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, c, c, h, h, 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, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 15, 13, 17, 18, 39, 18, 28, 47, 48, 49, 11, 13, 14, 12, 17, 31, 19, 37, 38, 12, 29, 13, 30, 16, 18, 16, 32, 33, 20, 19, 21, 34, 22, 35, 23, 24, 25, 36, 26, 40, 27, 41, 42, 43, 44, 28, 45, 28, 46 }, 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, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 17, bottom 21, below 34, parity any, type tetrahedral }, planar { left 20, ltop 16, lbottom 35, right 22, rtop 25, rbottom 36, 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, 47, 48, 49 }, conformers { { x { { 32181, 10, -4 }, { 5798, 10, -3 }, { 70253, 10, -4 }, { 40841, 10, -4 }, { 23521, 10, -4 }, { 11336, 10, -3 }, { 58867, 10, -4 }, { 40841, 10, -4 }, { 5798, 10, -3 }, { 72093, 10, -4 }, { 40841, 10, -4 }, { 50924, 10, -4 }, { 50924, 10, -4 }, { 32181, 10, -4 }, { 23521, 10, -4 }, { 23521, 10, -4 }, { 67645, 10, -4 }, { 32181, 10, -4 }, { 74701, 10, -4 }, { 1486, 10, -3 }, { 84366, 10, -4 }, { 62, 10, -2 }, { 86974, 10, -4 }, { 91422, 10, -4 }, { 62, 10, -2 }, { 96639, 10, -4 }, { 101087, 10, -4 }, { 103695, 10, -4 }, { 43024, 10, -4 }, { 48534, 10, -4 }, { 56363, 10, -4 }, { 17415, 10, -4 }, { 214, 10, -2 }, { 68709, 10, -4 }, { 1486, 10, -3 }, { 831, 10, -4 }, { 76468, 10, -4 }, { 66101, 10, -4 }, { 40841, 10, -4 }, { 82599, 10, -4 }, { 89805, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 98256, 10, -4 }, { 105462, 10, -4 }, { 117735, 10, -4 }, { 64237, 10, -4 }, { 53498, 10, -4 } }, y { { 20691, 10, -4 }, { 42818, 10, -4 }, { 30786, 10, -4 }, { 55691, 10, -4 }, { 55691, 10, -4 }, { 2432, 10, -3 }, { 81908, 10, -4 }, { 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 }, { 50691, 10, -4 }, { 14047, 10, -4 }, { 40691, 10, -4 }, { 16615, 10, -4 }, { 35691, 10, -4 }, { 26269, 10, -4 }, { 953, 10, -3 }, { 25691, 10, -4 }, { 28838, 10, -4 }, { 12098, 10, -4 }, { 21752, 10, -4 }, { 17476, 10, -4 }, { 19929, 10, -4 }, { 12579, 10, -4 }, { 26768, 10, -4 }, { 19865, 10, -4 }, { 12455, 10, -4 }, { 46891, 10, -4 }, { 38791, 10, -4 }, { 0, 10, 0 }, { 2801, 10, -4 }, { 61891, 10, -4 }, { 30662, 10, -4 }, { 3544, 10, -4 }, { 25691, 10, -4 }, { 19491, 10, -4 }, { 25691, 10, -4 }, { 34823, 10, -4 }, { 7705, 10, -4 }, { 19927, 10, -4 }, { 85008, 10, -4 }, { 85008, 10, -4 } }, style { annotation { wedge-down, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 19, 21, 21, 23, 24, 26, 27 }, aid2 { 29, 9, 10, 23, 24, 26, 27, 28, 28 } } } } } }, 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 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 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 "(6R,7R)-7-[[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;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,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]- 8-oxo-3-[(Z)-prop-1-enyl]-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,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acety l]amino]-8-oxo-3-[(Z)-prop-1-enyl]-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,7R)-7-[[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;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,7R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8- oxidanylidene-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox ylic 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,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-ket o-3-[(Z)-prop-1-enyl]-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/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17) 14(10)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);1H2/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 "ALYUMNAHLSSTOU-DDKRIPSCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.11510657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.4" }, { 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.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(C3=CC=C(C=C3)O)N)S C1)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 "407.11510657" } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }