57304727 -OEChem-04162410052D 60 64 0 1 0 0 0 0 0999 V2000 8.0622 0.0751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6395 0.5460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7591 -2.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 2.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 1.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5405 -0.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 -0.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0566 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 -0.7808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9365 0.5710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9365 1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4983 -3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7897 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7551 -4.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6086 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3142 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2807 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6410 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8963 -0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6076 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -0.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 -0.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1183 -3.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2826 -3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5266 -4.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6998 -4.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3729 -4.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 -0.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 0.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5119 0.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 53 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 37 2 0 0 0 0 10 39 2 0 0 0 0 11 40 2 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 21 13 1 1 0 0 0 13 30 1 0 0 0 0 13 50 1 0 0 0 0 14 32 2 3 0 0 0 15 33 1 0 0 0 0 15 36 2 0 0 0 0 16 34 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 34 2 0 0 0 0 18 39 1 0 0 0 0 18 58 1 0 0 0 0 19 36 1 0 0 0 0 19 40 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 1 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 35 2 0 0 0 0 35 54 1 0 0 0 0 37 39 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 40 60 1 0 0 0 0 M END > 57304727 > 1 > 1250 > 14 > 4 > 10 > AAADceB7/ABgAAAAAAAAAAAAGABYAWAAAAAgQAAAAAAQAAABgAAAHgQcCAAADDzl1gajmRP6EgisAwXy/AAQ8KlhCjkTCJW4IFiCZJggzCEUEAAIFwKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (6S,7R)-7-[[2-(cyclopropoxyimino)-2-(2-formamidothiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-4-thiazolyl)-1-oxoethyl]amino]-3-[[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)ethanoyl]amino]-3-[[4-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > (6S,7R)-7-[[2-cyclopropyloximino-2-(2-formamidothiazol-4-yl)acetyl]amino]-3-[[(5,6-diketo-4-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > InChI=1S/C21H20N8O8S3/c1-28-17(34)15(32)25-26-21(28)40-5-8-4-38-18-12(16(33)29(18)13(8)19(35)36)24-14(31)11(27-37-9-2-3-9)10-6-39-20(23-10)22-7-30/h6-7,9,12,18H,2-5H2,1H3,(H,24,31)(H,25,32)(H,35,36)(H,22,23,30)/t12-,18+/m1/s1 > OSLFXGUFXVUBQK-XIKOKIGWSA-N > -0.8 > 608.05662315 > C21H20N8O8S3 > 608.6 > CN1C(=O)C(=O)NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC4CC4)C5=CSC(=N5)NC=O)SC2)C(=O)O > CN1C(=O)C(=O)NN=C1SCC2=C(N3[C@H]([C@@H](C3=O)NC(=O)C(=NOC4CC4)C5=CSC(=N5)NC=O)SC2)C(=O)O > 291 > 608.05662315 > 0 > 40 > 2 > 0 > 0 > 1 > 0 > 1 > -1 > 1 5 255 > 21 13 5 14 32 1 15 33 8 15 36 8 16 34 8 16 37 8 17 18 8 17 34 8 18 39 8 20 41 5 3 35 8 3 36 8 33 35 8 37 39 8 $$$$