68493777 -OEChem-05142414182D 85 86 0 1 0 0 0 0 0999 V2000 7.0256 -3.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1322 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5342 2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 2.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1322 -1.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 0.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 1.4386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -2.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5256 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0256 -1.2900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0256 -1.2900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4002 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 1.2491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2662 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5342 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7504 0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5342 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2662 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9983 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8643 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7303 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 -2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 -2.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8934 -3.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6456 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5862 -2.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0130 -2.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6363 -3.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 -4.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 -3.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 -0.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1456 -0.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 -4.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 -4.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 2.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 0.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 1.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1322 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 1.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1312 0.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3968 -0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5997 -0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 3.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 3.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 4.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 4.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 3.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8643 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 1.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 1.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2672 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7303 -0.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 26 1 0 0 0 0 15 2 1 1 0 0 0 2 58 1 0 0 0 0 23 3 1 1 0 0 0 3 36 1 0 0 0 0 27 4 1 1 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 1 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 68493777 > 1 > 1210 > 9 > 4 > 7 > AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADRzhgAYCCALABgCIAqVSWACAAAAgAgAICIGIAEkJFBIAoSAMUAAE1ACLocOYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-19-(allylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > carbamic acid [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester > [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > carbamic acid [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-19-(allylamino)-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester > InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9+,18-10+,20-15+/t17-,19-,24-,25-,27+,29+/m0/s1 > AYUNIORJHRXIBJ-CYQGCJGESA-N > 2.6 > 585.30501534 > C31H43N3O8 > 585.7 > CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC > C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\C)OC)OC(=O)N)\C)C)O)OC > 166 > 585.30501534 > 0 > 42 > 6 > 0 > 3 > 0 > 0 > 1 > -1 > 1 5 255 > 12 1 6 14 18 6 16 21 5 15 2 5 23 3 5 27 4 5 $$$$