70619583 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 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 1 1 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32 35 36 37 37 37 38 38 38 39 39 40 40 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 52 19 21 20 22 27 28 33 73 34 74 33 34 35 36 41 81 42 82 41 42 19 23 27 20 24 28 25 35 71 26 36 72 25 53 26 54 23 29 30 24 31 32 33 55 34 56 27 57 28 58 59 60 61 62 63 64 65 66 67 68 69 70 37 38 39 41 75 40 42 76 43 45 44 46 47 77 48 78 49 79 50 80 51 83 52 84 51 85 52 86 87 88 1 1 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 1 2 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 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 19 1 15 25 53 1 1 20 2 16 26 54 1 1 23 15 33 21 55 2 1 24 16 34 22 56 2 1 25 17 19 27 57 1 1 26 18 20 28 58 1 1 37 35 39 41 75 3 1 38 36 40 42 76 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 5.1707 5.1707 7.4756 7.4756 9.1228 9.1228 3.9434 3.9434 3.0537 3.0537 4.7258 4.7258 6.8846 6.8846 5.1707 5.1707 6.8846 6.8846 8.4235 8.4235 7.8357 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 2.2713 1.8265 1.8265 2.2713 1.3048 0.86 0.86 1.3048 0.5992 0.5992 6.7534 6.7534 7.3973 7.3973 6.1154 5.3033 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 7.6671 4.0978 3.0611 2.7088 1.9882 1.9882 2.7088 3.2154 3.2154 1.1432 0.4225 0.4225 1.1432 0 0 12.9335 3.9019 10.9117 1.8802 9.6212 0.5897 10.1565 1.1249 12.1149 3.0833 15.4628 6.4312 15.0111 5.9795 11.6244 2.5929 13.3371 4.3056 12.6244 3.5929 12.1244 3.0929 11.3154 2.2839 12.6286 3.597 11.6203 2.5887 12.7122 11.5367 3.6807 2.5051 10.3644 1.3328 13.0803 4.0487 13.7889 4.7573 13.532 4.5005 14.7543 5.7227 12.5666 5.209 14.2406 3.5351 12.3098 4.9522 13.9838 3.2782 13.0184 3.9868 13.4643 4.4327 10.877 1.8454 13.2007 3.3603 12.2106 13.0767 13.2138 11.0351 11.1722 12.0382 3.1791 4.0451 4.1822 2.0035 2.1407 3.0067 13.9357 4.9041 9.0316 0 13.9481 5.1966 12.1273 5.8076 14.8391 3.0958 16.0614 7.0298 11.7113 5.3915 14.4231 2.6797 12.8591 3.8276 6 6 6 6 5 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 19 20 23 24 25 26 37 38 39 39 40 40 43 44 45 46 47 48 49 50 53 54 33 34 17 18 41 42 43 45 44 46 47 48 49 50 51 52 51 52 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 645 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC0060000000000000000000000058B162C0000030600000058B000000014000001E04100800000D28C5D804B20883C00208880221D218000200006000100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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 (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 (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 (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 (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 (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/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)/t2*9?,10-,11+,14-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VRNBKWFOLDBMDX-XVIPTCEVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 756.17711494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H36N4O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 756.8 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 299 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 756.17711494 52 8 6 2 0 0 0 0 2 -1