70448989 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 7 -1 8 -1 1 1 2 2 5 6 7 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 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 24 29 30 35 36 35 36 37 38 43 81 44 82 43 44 21 25 29 22 26 30 27 37 73 28 38 74 27 55 28 56 25 31 32 26 33 34 35 57 36 58 29 59 30 60 61 62 63 64 65 66 67 68 69 70 71 72 39 40 41 43 75 42 44 76 45 47 46 48 49 77 50 78 51 79 52 80 53 83 54 84 53 85 54 86 87 88 1 1 1 1 2 2 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 21 1 17 27 55 1 1 22 2 18 28 56 1 1 25 17 35 23 57 2 1 26 18 36 24 58 2 1 27 19 21 29 59 1 1 28 20 22 30 60 1 1 39 37 41 43 75 3 1 40 38 42 44 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 7.7846 7.7846 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 1.8265 1.8265 2.2713 2.2713 0.86 0.86 1.3048 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 4.0978 3.3369 1.9882 1.9882 2.7088 2.7088 3.2154 3.2154 0.4225 0.4225 1.1432 1.1432 0 0 13.6563 4.2633 0 9.393 11.6345 2.2416 10.344 0.9511 10.8793 1.4863 12.8377 3.4448 16.1856 6.7926 15.7339 6.3409 12.3472 2.9543 14.0599 4.667 13.3472 3.9543 12.8472 3.4543 12.0382 2.6453 13.3514 3.9584 12.3431 2.9501 13.435 12.2595 4.0421 2.8665 11.0872 1.6942 13.8031 4.4101 14.5117 5.1187 14.2548 4.8619 15.4771 6.0841 14.9634 5.5704 13.2894 3.8965 14.7066 5.3136 13.0326 3.6396 13.7412 4.3482 14.1871 4.7941 11.5998 2.2069 13.9235 3.7217 12.9334 13.7995 13.9366 11.7579 11.895 12.7611 3.5405 4.4065 4.5437 2.3649 2.5021 3.3681 14.6585 5.2655 14.6709 4.5202 15.5619 6.169 12.8501 3.4572 16.7842 7.3912 15.1459 5.7529 12.4341 3.0411 13.5819 4.189 6 6 6 6 5 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 21 22 25 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 47 46 48 49 50 51 52 53 54 53 54 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 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-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(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-carboxylate 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-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(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-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 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