11954222 -OEChem-05122415152D 90 90 0 1 0 0 0 0 0999 V2000 5.8184 6.9451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 7.9651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9256 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 9.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 5.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 4.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 4.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4256 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 11.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4256 10.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3375 13.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 6.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9256 2.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 8.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 9.5432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9256 9.6972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5595 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4256 1.9030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5595 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0595 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4256 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 7.4451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2713 7.4492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2306 7.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 6.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 8.1578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2306 6.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 6.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 7.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 7.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 7.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 5.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 6.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 8.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 8.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 9.6972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4256 10.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5860 2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7716 2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9490 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 0.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5226 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3695 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5965 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 8.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 7.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 8.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 8.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6156 3.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 8.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 8.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 7.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 9.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0456 3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 8.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 8.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4506 4.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4506 4.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 4.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 7.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 7.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 4.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 5.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7356 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4506 6.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4506 5.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 6.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 7.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 8.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 8.4326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 9.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9384 9.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 10.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6156 9.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6156 10.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6156 9.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2356 11.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8745 14.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8006 14.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 35 1 0 0 0 0 2 41 1 0 0 0 0 2 43 1 0 0 0 0 3 23 2 0 0 0 0 28 4 1 1 0 0 0 4 64 1 0 0 0 0 5 27 2 0 0 0 0 6 33 1 0 0 0 0 6 70 1 0 0 0 0 7 33 2 0 0 0 0 8 36 1 0 0 0 0 8 75 1 0 0 0 0 9 36 2 0 0 0 0 10 45 1 0 0 0 0 10 88 1 0 0 0 0 11 45 2 0 0 0 0 12 89 1 0 0 0 0 12 90 1 0 0 0 0 13 24 1 0 0 0 0 13 27 1 0 0 0 0 13 29 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 14 59 1 0 0 0 0 15 38 1 0 0 0 0 15 42 2 0 0 0 0 16 42 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 44 17 1 1 0 0 0 17 86 1 0 0 0 0 17 87 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 1 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 34 65 1 0 0 0 0 35 38 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 M END > 11954222 > 1 > 1010 > 14 > 8 > 17 > AAADcfB7vABgAAAAAAAAAAAAGABYAQAAAAAAAAAABAAAAAAAAAAAHgQQCAAADzzlwAaDCAPAAgioACXTfAAAAAEgAhAACIGIAEgCFB4ggCAEUAAGtgC4EYOYAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (Z)-7-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate > (Z)-7-[[(2S)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate > (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate > (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate > (5R,6S)-3-[2-(azanylmethylideneamino)ethylsulfanyl]-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(Z)-7-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid;hydrate > (Z)-7-[[(2S)-2-amino-2-carboxy-ethyl]thio]-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate > InChI=1S/C16H26N2O5S.C12H17N3O4S.H2O/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/b12-6-;;/t10-,11-;6-,7-,9-;/m11./s1 > DAYDLKPFBFPKHL-MYZPLXEGSA-N > 675.26078500 > C28H45N5O10S2 > 675.8 > CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C.O > C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](C(=O)O)N)/C(=O)O)C.O > 298 > 675.26078500 > 0 > 45 > 5 > 0 > 1 > 0 > 0 > 3 > -1 > 1 5 255 > 44 17 5 19 23 6 24 55 6 25 56 5 28 4 5 $$$$