PC-Compounds ::= { { id { id cid 73823787 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 10, 14, 12, 16, 19, 40, 19, 25, 43, 10, 12, 13, 11, 16, 28, 17, 35, 36, 37, 11, 26, 12, 27, 15, 19, 15, 29, 30, 18, 17, 20, 31, 32, 33, 34, 21, 22, 23, 38, 24, 39, 25, 41, 25, 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, 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 10, above 1, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 16, bottom 20, below 31, 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 }, conformers { { x { { 3732, 10, -3 }, { 6312, 10, -3 }, { 75393, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 118499, 10, -4 }, { 45981, 10, -4 }, { 6312, 10, -3 }, { 77233, 10, -4 }, { 45981, 10, -4 }, { 56064, 10, -4 }, { 56064, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72785, 10, -4 }, { 79841, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89506, 10, -4 }, { 92114, 10, -4 }, { 96562, 10, -4 }, { 101778, 10, -4 }, { 106227, 10, -4 }, { 108835, 10, -4 }, { 47573, 10, -4 }, { 53673, 10, -4 }, { 61503, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 73849, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75616, 10, -4 }, { 83219, 10, -4 }, { 71248, 10, -4 }, { 87739, 10, -4 }, { 94945, 10, -4 }, { 2866, 10, -3 }, { 103395, 10, -4 }, { 110602, 10, -4 }, { 122874, 10, -4 } }, y { { -9458, 10, -4 }, { 12669, 10, -4 }, { 637, 10, -4 }, { 25542, 10, -4 }, { 25542, 10, -4 }, { -5829, 10, -4 }, { 5542, 10, -4 }, { -11585, 10, -4 }, { -25756, 10, -4 }, { -4458, 10, -4 }, { -45, 10, -2 }, { 5583, 10, -4 }, { 10542, 10, -4 }, { -4458, 10, -4 }, { 5542, 10, -4 }, { -9017, 10, -4 }, { -16102, 10, -4 }, { 10542, 10, -4 }, { 20542, 10, -4 }, { -13534, 10, -4 }, { -388, 10, -3 }, { -2062, 10, -3 }, { -1312, 10, -4 }, { -18051, 10, -4 }, { -8397, 10, -4 }, { -1045, 10, -3 }, { -1022, 10, -3 }, { -17571, 10, -4 }, { -3382, 10, -4 }, { -10284, 10, -4 }, { -17695, 10, -4 }, { 15911, 10, -4 }, { 13642, 10, -4 }, { 5172, 10, -4 }, { -31742, 10, -4 }, { -27373, 10, -4 }, { -24139, 10, -4 }, { 513, 10, -4 }, { -26605, 10, -4 }, { 31742, 10, -4 }, { 4674, 10, -4 }, { -22444, 10, -4 }, { -10222, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 1, 8, 9, 21, 22, 23, 24, 25, 25 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 6 }, { 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 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 "[2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oc t-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxo-ethyl]ammonium" }, { 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 "[2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oc t-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]ammonium" }, { 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 "[2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oc t-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]azanium" }, { 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 "[2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oc t-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]azanium" }, { 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 "[2-[(2-carboxy-3-methyl-8-oxidanylidene-5-thia-1-azabicycl o[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxidanylidene-ethyl]azanium" }, { 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 "[2-[(2-carboxy-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]o ct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-keto-ethyl]ammonium" }, { 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/c1-7-6-25-15-11(14(22)19(15)12(7)16(2 3)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H, 23,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOEGTKLJZSQCCD-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -21, 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 "364.09671686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N3O5S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { 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)[NH3+])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 "CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)[NH3+])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 { 16, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.09671686" } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }