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"stereochemistry": "ACHIRAL", "count_amount": { "type": "MOL RATIO", "average": 1, "units": "MOL RATIO", "uuid": "131c7986-e9f0-40d5-aacb-5a27d806d221" }, "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "878.939", "optical_activity": "NONE", "stereo_centers": 0 } ], "definition_level": "COMPLETE", "uuid": "d47edb5e-cbe4-4997-8e5d-4f976ee71219", "version": "4", "structure": { "id": "cefe3053-d596-468e-a800-cde635551389", "molfile": "\n Marvin 01132110412D \n\n 64 69 0 0 0 0 999 V2000\n 5.2455 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0345 0.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1843 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9626 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5958 1.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4454 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6624 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6229 1.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8551 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2166 1.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4925 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4925 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7782 -0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0590 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3615 -0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3517 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0659 -0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7902 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5039 -0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5039 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2229 -1.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8505 -0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6237 -1.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2569 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0311 -0.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1873 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9699 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5958 -1.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4293 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6624 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0\n 18 19 2 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 2 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 29 28 1 0 0 0 0\n 30 29 1 0 0 0 0\n 25 30 1 0 0 0 0\n 24 31 2 0 0 0 0\n 32 31 1 0 0 0 0\n 33 32 2 0 0 0 0\n 22 33 1 0 0 0 0\n 32 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 2 0 0 0 0\n 36 37 1 0 0 0 0\n 37 38 2 0 0 0 0\n 39 38 1 0 0 0 0\n 40 39 2 0 0 0 0\n 35 40 1 0 0 0 0\n 41 20 2 0 0 0 0\n 42 41 1 0 0 0 0\n 17 42 2 0 0 0 0\n 18 43 1 0 0 0 0\n 43 44 2 0 0 0 0\n 43 45 2 0 0 0 0\n 43 46 1 0 0 0 0\n 47 14 1 0 0 0 0\n 48 47 2 0 0 0 0\n 11 48 1 0 0 0 0\n 13 49 1 0 0 0 0\n 49 50 2 0 0 0 0\n 49 51 2 0 0 0 0\n 49 52 1 0 0 0 0\n 9 53 1 0 0 0 0\n 54 53 2 0 0 0 0\n 55 54 1 0 0 0 0\n 1 55 2 0 0 0 0\n 54 56 1 0 0 0 0\n 56 57 1 0 0 0 0\n 57 58 2 0 0 0 0\n 58 59 1 0 0 0 0\n 59 60 2 0 0 0 0\n 61 60 1 0 0 0 0\n 62 61 2 0 0 0 0\n 57 62 1 0 0 0 0\nM CHG 4 46 -1 52 -1 63 1 64 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 63 64\nM SPA 1 1 63\nM SDI 1 4 0.4707 2.2760 0.4707 3.1160\nM SDI 1 4 1.3107 3.1160 1.3107 2.2760\nM SMT 1 2\nM END", "smiles": "c1ccc(cc1)Nc2nc(Nc3ccc(/C=C/c4ccc(cc4S(=O)(=O)[O-])Nc5nc(Nc6ccccc6)nc(n5)N7CCOCC7)c(c3)S(=O)(=O)[O-])nc(n2)N8CCOCC8.[Na+].[Na+]", "formula": "C40H38N12O8S2.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "924.9186", "optical_activity": "NONE", "references": [ "ae8dd893-7445-400d-a28b-225cbd0b9599", "abf32915-8171-4ecc-b436-710ce3370216" ], "stereo_centers": 0 }, "unii": "Q1O8YPR146" } ] }