11765031 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 16 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 15 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 28 28 29 29 30 30 31 31 32 32 32 33 34 35 35 35 36 36 37 37 38 39 39 40 40 41 41 42 43 44 45 19 24 8 9 10 39 21 26 27 27 38 71 46 72 46 19 21 22 20 26 51 25 30 31 28 38 57 42 45 44 45 69 20 47 21 48 23 27 24 25 49 50 52 53 28 29 54 36 37 33 55 34 56 33 34 35 58 59 39 60 61 40 62 41 63 42 64 65 43 66 43 67 44 68 46 70 1 1 1 2 2 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 19 1 13 20 47 1 1 20 14 19 21 48 1 1 28 16 26 29 54 1 1 1 5 255 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 10.3312 3.403 12.9111 14.1384 9.4651 11.1972 15.9945 2.5369 2.903 3.903 16.9366 16.8496 11.1972 12.9111 7.7331 14.3224 13.833 14.8486 11.1972 12.2055 12.2055 10.3312 9.4651 9.4651 8.5991 13.8776 10.3312 14.5832 15.5497 7.7331 6.8671 6.001 6.8671 6.001 5.135 16.2553 15.8105 15.0281 4.269 17.2218 16.7769 14.7673 17.4826 15.395 13.8832 16.3937 11.4155 11.9664 8.8546 9.2531 12.7494 8.9976 8.2006 15.0207 8.27 6.8671 13.7232 6.8671 5.4641 4.7365 5.5335 16.0936 15.373 4.6675 3.8705 17.6593 16.9386 18.0818 15.0696 13.4006 2 17.5559 0.9995 0.9995 3.2122 2.009 4.4995 4.4995 -1.082 0.4995 1.8655 0.1335 -3.8722 -2.1423 2.4995 0.7868 2.4995 -0.6303 -2.6607 -3.9202 1.4995 1.4954 2.5037 2.9995 2.4995 1.4995 2.9995 1.0436 3.9995 0.3351 0.5919 1.4995 2.9995 1.4995 0.9995 2.4995 0.9995 -0.1166 1.5573 -1.3389 1.4995 0.1402 1.8142 -2.3042 1.1056 -3.0827 -3.6594 -3.0324 0.678 0.9233 1.6072 0.9169 0.1883 3.4745 3.4745 -0.1042 1.1895 3.6195 -0.7895 0.3795 2.8095 0.5246 0.5246 -0.7152 1.9966 1.9745 1.9745 -0.2991 2.4127 1.2648 -4.4995 -4.0486 0.8095 -3.841 8 8 8 8 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 15 15 17 17 18 18 19 20 28 29 29 30 31 32 32 36 37 40 41 42 30 31 42 45 44 45 47 14 16 36 37 33 34 33 34 40 41 43 43 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC006000000000000000000000005801600000003C408000000010000001F000001E04100800000C28C5DE04BD9897CD928AA80335F77C74C2802DF712B009D9A1B87CD88A6E7AE0DDB19471886E9602F8D9673F88808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-[[(5-carboxy-1H-imidazol-4-yl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)-1-pyridin-1-iumyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>R</I>)-2-[(5-carboxy-1<I>H</I>-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazol-4-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-8-oxidanylidene-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-8-keto-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LNZMRLHZGOBKAN-KAWPREARSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.11518339 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26N6O10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 277 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.11518339 46 3 3 0 0 0 0 0 1 -1