73013486 -OEChem-04182405242D 85 86 0 1 0 0 0 0 0999 V2000 5.2684 -2.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3929 -1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 0.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6697 2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 1.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 -1.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 0.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -2.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0004 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 -2.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1344 -1.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4273 -0.6101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9017 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 2.0629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7678 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7678 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4998 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 3.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3658 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2319 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -2.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -3.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 -3.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 -1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 -3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5211 -2.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9158 -1.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6174 -0.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 0.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -0.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -0.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 1.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -3.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -4.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 -3.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 2.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 1.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 0.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 -2.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 1.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 3.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 0.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8983 -0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1013 -0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 0.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 3.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3658 -2.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 1.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 3.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7688 -1.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2319 -0.3335 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 6 0 0 0 3 36 1 0 0 0 0 27 4 1 6 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 3 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 3 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 > 73013486 > 1 > 1210 > 9 > 4 > 7 > AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADRzhgAYCCALABgCIAqVSWACAAAAgAgAICIGIAEkJFBIAoSAMUAAE1ACLocOYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(4Z,8S,9S,12S,13R,14S,16R)-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 [(4Z,8S,9S,12S,13R,14S,16R)-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 > [(4Z,8S,9S,12S,13R,14S,16R)-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 > [(4Z,8S,9S,12S,13R,14S,16R)-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 > [(4Z,8S,9S,12S,13R,14S,16R)-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 [(4Z,8S,9S,12S,13R,14S,16R)-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+/m1/s1 > AYUNIORJHRXIBJ-JTLLZXNYSA-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 > 1 > 2 > 0 > 1 > -1 > 1 5 255 > 12 1 6 14 18 6 16 21 5 19 22 1 15 2 5 23 3 6 32 34 1 27 4 6 $$$$