67741483 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 16 16 11 11 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 3 1 4 1 9 -1 15 -1 1 1 2 2 5 6 7 7 8 9 10 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 31 31 31 32 32 32 33 33 33 34 34 34 37 38 39 39 39 40 40 40 41 41 42 42 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 54 21 23 22 25 29 30 35 75 35 36 36 37 38 43 82 43 44 44 21 24 29 22 26 30 27 37 73 28 38 74 27 55 28 56 24 31 32 35 57 26 33 34 36 58 29 59 30 60 61 62 63 64 65 66 67 68 69 70 71 72 39 40 41 43 76 42 44 77 45 46 47 48 49 78 50 79 51 80 52 81 53 83 53 84 54 85 54 86 87 88 1 1 1 1 2 2 1 1 2 1 2 2 2 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 21 1 17 27 55 1 1 22 2 18 28 56 1 1 24 17 35 23 57 2 1 26 18 36 25 58 2 1 27 19 21 29 59 1 1 28 20 22 30 60 1 1 39 37 41 43 76 3 1 40 38 42 44 77 3 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 7.8357 7.8357 3.3145 7.7846 5.1707 5.1707 7.4756 9.1228 7.4756 9.1228 3.9434 3.9434 3.0537 4.7258 3.0537 4.7258 6.8846 6.8846 5.1707 5.1707 6.8846 6.8846 8.4235 7.8357 8.4235 7.8357 5.8763 5.8763 5.8763 5.8763 9.2325 9.2325 9.2325 9.2325 8.1447 8.1447 4.2042 4.2042 3.4986 3.4986 2.5321 2.5321 3.7594 3.7594 1.8265 2.2713 1.8265 2.2713 0.86 1.3048 0.86 1.3048 0.5992 0.5992 6.7534 6.7534 7.3973 7.3973 5.3033 6.1154 9.5969 9.7341 8.868 8.868 9.7341 9.5969 9.5969 9.7341 8.868 8.868 9.7341 9.5969 5.3324 5.3324 7.6671 3.0611 4.0978 1.9882 2.7088 1.9882 2.7088 3.2154 0.4225 1.1432 0.4225 1.1432 0 0 3.9019 13.2949 16.7896 9.0316 1.8802 11.2731 0.5897 1.1249 9.9826 10.5179 3.0833 12.4763 6.4312 5.9795 15.8242 15.3725 2.5929 11.9858 4.3056 13.6985 3.5929 12.9858 3.0929 2.2839 12.4858 11.6768 3.597 12.99 2.5887 11.9817 3.6807 2.5051 13.0736 11.8981 1.3328 10.7258 4.0487 13.4417 4.7573 14.1503 4.5005 13.8934 5.7227 15.1157 5.209 3.5351 14.602 12.928 4.9522 3.2782 14.3452 12.6712 3.9868 13.3798 4.4327 13.8257 1.8454 11.2384 3.3603 13.5621 3.1791 4.0451 4.1822 2.0035 2.1407 3.0067 12.572 13.4381 13.5752 11.3965 11.5336 12.3997 4.9041 14.2971 0 5.1966 14.3095 5.8076 3.0958 15.2005 12.4887 7.0298 5.3915 2.6797 14.7845 12.0727 3.8276 13.2205 6 6 6 6 5 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 21 22 24 26 27 28 39 40 41 41 42 42 45 46 47 48 49 50 51 52 55 56 35 36 19 20 43 44 45 46 47 48 49 50 51 52 53 53 54 54 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC3060000000000000000000000058B162C0000030600000058B000000014000001E04100800000D28C5D804B20883C00208880221D218000200006000100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxylato-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-3,3-dimethyl-6-[(3-oxidanidyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C17H18N2O6S.2Na/c2*1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h2*3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;;2*+1/p-2/t2*9?,10-,11+,14-;;/m11../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZBDDJNTDODTOY-SDMJINFNSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 800.14100344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H34N4Na2O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 800.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 304 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 800.14100344 54 8 6 2 0 0 0 0 4 -1