PC-Compounds ::= { { id { id cid 59758731 }, 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 }, element { s, s, o, o, o, o, n, n, n, n, n, 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, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 18, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27 }, aid2 { 12, 16, 27, 28, 14, 19, 37, 18, 19, 12, 14, 15, 13, 18, 31, 21, 24, 23, 28, 28, 46, 47, 13, 29, 14, 30, 17, 19, 17, 32, 33, 20, 21, 22, 34, 23, 35, 36, 27, 25, 26, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 7, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 12, bottom 14, below 30, parity clockwise, 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, 46, 47 }, conformers { { x { { 45981, 10, -4 }, { 114322, 10, -4 }, { 7178, 10, -3 }, { 3732, 10, -3 }, { 84053, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 7178, 10, -3 }, { 85893, 10, -4 }, { 101769, 10, -4 }, { 118063, 10, -4 }, { 54641, 10, -4 }, { 64724, 10, -4 }, { 64724, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81445, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 88501, 10, -4 }, { 2, 10, 0 }, { 98166, 10, -4 }, { 9295, 10, -3 }, { 90342, 10, -4 }, { 102614, 10, -4 }, { 105924, 10, -4 }, { 111754, 10, -4 }, { 56824, 10, -4 }, { 62334, 10, -4 }, { 70163, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 94567, 10, -4 }, { 84356, 10, -4 }, { 88725, 10, -4 }, { 96327, 10, -4 }, { 104207, 10, -4 }, { 108606, 10, -4 }, { 101022, 10, -4 }, { 105587, 10, -4 }, { 124185, 10, -4 }, { 115853, 10, -4 } }, y { { -4081, 10, -4 }, { -9037, 10, -4 }, { 18046, 10, -4 }, { 30919, 10, -4 }, { 6014, 10, -4 }, { 30919, 10, -4 }, { 10919, 10, -4 }, { -6208, 10, -4 }, { -20379, 10, -4 }, { 1171, 10, -4 }, { 8386, 10, -4 }, { 919, 10, -4 }, { 877, 10, -4 }, { 1096, 10, -3 }, { 15919, 10, -4 }, { 919, 10, -4 }, { 10919, 10, -4 }, { -364, 10, -3 }, { 25919, 10, -4 }, { 15919, 10, -4 }, { -10725, 10, -4 }, { 10919, 10, -4 }, { -8157, 10, -4 }, { -27465, 10, -4 }, { -37119, 10, -4 }, { -24897, 10, -4 }, { -14466, 10, -4 }, { 627, 10, -4 }, { -7296, 10, -4 }, { -4843, 10, -4 }, { -12194, 10, -4 }, { 1995, 10, -4 }, { -4907, 10, -4 }, { 22119, 10, -4 }, { 14019, 10, -4 }, { 4719, 10, -4 }, { 37119, 10, -4 }, { -21479, 10, -4 }, { -35502, 10, -4 }, { -43104, 10, -4 }, { -38736, 10, -4 }, { -30889, 10, -4 }, { -23304, 10, -4 }, { -18905, 10, -4 }, { -20657, 10, -4 }, { 7403, 10, -4 }, { 14179, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic }, aid1 { 2, 2, 10, 10, 12, 13, 23 }, aid2 { 27, 28, 23, 28, 29, 8, 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 { 782, 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 9 }, { 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 3 }, { 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 6 }, { 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 '00000371E07BB8006000000000000000000000005801600000002000 00000000100000018000001E04100800000C28C5D604A39913C81208AC0325F27C0000F0A9610A 39080895B820588A649820C421141000001602B091200000000000000000000000000000000000 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-(2-aminothiazol-4-yl)-2-isopropylimino-acety l]amino]-8-oxo-3-vinyl-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 "(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-1-oxo-2-propan-2-ylimi noethyl]amino]-3-ethenyl-8-oxo-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 "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-p ropan-2-yliminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-e ne-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 "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-ylimin oacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyli c 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 "(6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-propan-2-ylimi no-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-e ne-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 "(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-isopropylimino-acety l]amino]-8-keto-3-vinyl-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/C17H19N5O4S2/c1-4-8-5-27-15-11(14(24)22(15)12(8)1 6(25)26)21-13(23)10(19-7(2)3)9-6-28-17(18)20-9/h4,6-7,11,15H,1,5H2,2-3H3,(H2,1 8,20)(H,21,23)(H,25,26)/t11-,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 "MVMDEJDPJASCPK-IAQYHMDHSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.08784645" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N5O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)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 "CC(C)N=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C =C)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 { 192, 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 "421.08784645" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }