71313089 -OEChem-04242419562D 85 86 0 1 0 0 0 0 0999 V2000 8.0833 -2.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -0.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -1.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3080 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -2.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6350 -1.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6350 -1.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9846 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7904 -3.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4279 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7805 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7464 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9980 -1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 -2.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 -1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -1.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3196 -2.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 -1.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -3.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -3.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 -3.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -0.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 -4.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 -4.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 -3.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 -0.9139 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 13.4853 0.1600 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.7431 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 9.2191 3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 -0.0669 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.9969 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 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 6 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 1 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 ISO 5 71 2 72 2 78 2 84 2 85 2 M END > 71313089 > 1 > 1210 > 9 > 4 > 7 > AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADRzhgAYCCALABgCIAqVSWACAAAAgAgAICIGIAEkJFBIAoSAMUAAE1ACLocOYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(1,1,2,3,3-pentadeuterioallylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > carbamic acid [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(1,1,2,3,3-pentadeuterioprop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester > [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(1,1,2,3,3-pentadeuterioprop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(1,1,2,3,3-pentadeuterioprop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(1,1,2,3,3-pentadeuterioprop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate > carbamic acid [(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(1,1,2,3,3-pentadeuterioallylamino)-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+/m1/s1/i1D2,8D,12D2 > AYUNIORJHRXIBJ-ALSTYQRGSA-N > 2.6 > 590.33639907 > C31H43N3O8 > 590.7 > 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 > [2H]C(=C([2H])C([2H])([2H])NC1=C2C[C@H](C[C@H]([C@@H]([C@H](/C=C(/[C@@H]([C@@H](\C=C/C=C(/C(=O)NC(=CC1=O)C2=O)\C)OC)OC(=O)N)\C)C)O)OC)C)[2H] > 166 > 590.33639907 > 0 > 42 > 6 > 0 > 3 > 0 > 5 > 1 > -1 > 1 5 255 > 12 1 5 14 18 5 16 21 5 15 2 5 23 3 6 27 4 5 $$$$