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47 -1 54 -1\nM END", "smiles": "c1cc(ccc1-c2ccc(cc2)/N=N/c3c(cc4cc(cc(c4c3[O-])N)S(=O)(=O)[O-])S(=O)(=O)O)/N=N/c5c(cc6cc(cc(c6c5[O-])N)S(=O)(=O)[O-])S(=O)(=O)O", "formula": "C32H20N6O14S4", "atropisomerism": "No", "charge": -4, "count": 1, "stereochemistry": "ACHIRAL", "count_amount": { "type": "MOL RATIO", "average": 1, "units": "MOL RATIO", "uuid": "d108109f-4189-4d8b-8028-40f22cc498ce" }, "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "840.7986", "optical_activity": "NONE", "stereo_centers": 0 } ], "definition_level": "COMPLETE", "uuid": "e7e8de85-af2e-40eb-8a0a-497f4b4f4926", "version": "10", "structure": { "id": "502ab408-474c-4ef5-846e-5752097a33ef", "molfile": "\n Marvin 01132104112D \n\n 60 61 0 0 0 0 999 V2000\n -5.7711 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3592 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5354 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1236 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2998 0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8879 -0.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0594 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6475 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8238 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4119 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4119 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8238 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6475 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0640 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8879 -0.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2998 0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1235 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5354 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3592 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7711 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5948 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0068 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8353 0.7441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0447 1.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7601 -0.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6451 0.6034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 6.5948 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7711 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3592 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5354 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1235 1.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3592 2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1235 -1.3961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3264 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8708 -1.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8426 -2.1739 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1.6475 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8238 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8238 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6475 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5354 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3592 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1236 -1.3961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7066 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5947 -2.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4470 -0.9260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n -4.1236 1.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7711 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5949 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0068 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5949 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8306 0.7441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0447 1.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6451 0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7601 -0.0762 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n -5.3592 2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2588 1.5007 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n -0.2588 1.5007 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n -0.2588 1.5007 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n -0.2588 1.5007 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 2 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 2 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 2 0 0 0 0\n 14 15 1 0 0 0 0\n 15 16 2 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 2 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 2 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 2 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 23 25 2 0 0 0 0\n 23 26 1 0 0 0 0\n 27 22 1 0 0 0 0\n 28 27 2 0 0 0 0\n 29 28 1 0 0 0 0\n 30 29 2 0 0 0 0\n 17 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 29 20 1 0 0 0 0\n 28 32 1 0 0 0 0\n 18 33 1 0 0 0 0\n 33 34 2 0 0 0 0\n 33 35 2 0 0 0 0\n 33 36 1 0 0 0 0\n 37 14 1 0 0 0 0\n 38 37 2 0 0 0 0\n 11 38 1 0 0 0 0\n 39 10 1 0 0 0 0\n 40 39 2 0 0 0 0\n 7 40 1 0 0 0 0\n 41 4 2 0 0 0 0\n 42 41 1 0 0 0 0\n 1 42 2 0 0 0 0\n 41 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 3 47 1 0 0 0 0\n 2 48 1 0 0 0 0\n 48 49 2 0 0 0 0\n 50 49 1 0 0 0 0\n 51 50 2 0 0 0 0\n 1 51 1 0 0 0 0\n 50 52 1 0 0 0 0\n 52 53 2 0 0 0 0\n 52 54 2 0 0 0 0\n 52 55 1 0 0 0 0\n 48 56 1 0 0 0 0\nM CHG 8 26 -1 36 -1 46 -1 55 -1 57 1 58 1 59 1 60 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 4 57 58 59 60\nM SPA 1 1 57\nM SDI 1 4 -0.6788 1.0807 -0.6788 1.9207\nM SDI 1 4 0.1612 1.9207 0.1612 1.0807\nM SMT 1 4\nM END", "smiles": "c1cc(ccc1-c2ccc(cc2)/N=N/c3c(cc4cc(cc(c4c3O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])/N=N/c5c(cc6cc(cc(c6c5O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "formula": "C32H20N6O14S4.4Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "932.7577", "optical_activity": "NONE", "references": [ "ddd2b558-c12a-4b4c-bf28-341a3464b47c", "a5f8a8de-e0a6-40fa-a831-8114b3dd12ec" ], "stereo_centers": 0 }, "unii": "21ZL85SYWM" } ] }