57309287 -OEChem-05102418522D 57 61 0 1 0 0 0 0 0999 V2000 8.1899 0.5926 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -2.2590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9456 5.5256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5879 0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1719 -1.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -2.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6978 2.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1242 5.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8363 0.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9681 2.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 4.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 -4.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 -4.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6930 3.9274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3876 4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 0.7988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9161 1.4753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5895 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5256 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 -2.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1934 -1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8590 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 3.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9473 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8019 4.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9580 5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3999 4.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 6.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5007 1.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -0.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4480 2.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -2.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8502 -2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5860 -1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -5.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5194 5.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 6.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7652 6.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9478 5.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7776 4.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6100 3.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 48 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 15 1 0 0 0 0 8 40 1 0 0 0 0 9 34 2 0 0 0 0 10 39 1 0 0 0 0 10 57 1 0 0 0 0 11 39 2 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 22 13 1 6 0 0 0 13 29 1 0 0 0 0 13 45 1 0 0 0 0 14 31 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 30 2 3 0 0 0 16 17 1 0 0 0 0 16 31 2 0 0 0 0 17 33 1 0 0 0 0 17 49 1 0 0 0 0 18 32 1 0 0 0 0 18 38 2 0 0 0 0 19 33 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 1 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 35 2 0 0 0 0 34 36 1 0 0 0 0 35 50 1 0 0 0 0 36 37 2 0 0 0 0 36 51 1 0 0 0 0 37 39 1 0 0 0 0 40 52 1 0 0 0 0 40 53 1 0 0 0 0 40 54 1 0 0 0 0 M END > 57309287 > 1 > 1360 > 16 > 5 > 9 > AAADceB7/ABgAAAAAAAAAAAAAABYAWIAAAAgQAAAAAAQAEABgAAAHgQcCAAADCjF1gajmRP6EgisAyXyfACQ8KlhCjkFCJW4IFiCZJggzCEUEAAAFwKwEeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(7-carboxy-5-oxidanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[(7-carboxy-5-keto-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > InChI=1S/C20H17N9O8S3/c1-37-27-10(8-5-39-18(21)22-8)13(31)24-11-14(32)29-12(17(35)36)6(3-38-15(11)29)4-40-20-26-25-19-23-7(16(33)34)2-9(30)28(19)20/h2,5,11,15H,3-4H2,1H3,(H2,21,22)(H,23,25)(H,24,31)(H,33,34)(H,35,36)/t11-,15-/m1/s1 > KCXUQTLIFBBUKE-IAQYHMDHSA-N > -1.7 > 607.03622206 > C20H17N9O8S3 > 607.6 > CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NNC5=NC(=CC(=O)N54)C(=O)O)C(=O)O > CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NNC5=NC(=CC(=O)N54)C(=O)O)C(=O)O > 320 > 607.03622206 > 0 > 40 > 2 > 0 > 0 > 1 > 0 > 1 > -1 > 1 5 255 > 22 13 6 14 31 8 14 33 8 14 34 8 15 30 1 16 17 8 16 31 8 17 33 8 18 32 8 18 38 8 19 33 8 19 37 8 21 41 5 3 35 8 3 38 8 32 35 8 34 36 8 36 37 8 $$$$