93 97 0 0 1 0 0 0 0 0999 V2000 38.4761 -18.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4690 -19.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2531 -20.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6780 -20.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3231 -15.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9221 -15.9293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 33.4922 -17.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6276 -18.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7591 -17.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1436 -14.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5367 -14.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5711 -13.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0952 -10.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3879 -8.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9806 -8.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2807 -10.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3952 -11.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9937 -11.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5664 -12.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7041 -13.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8343 -12.6886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4994 -17.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5630 -15.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7725 -15.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9820 -15.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1915 -15.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4010 -15.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6106 -15.2753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8201 -15.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0297 -15.2683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2392 -15.9614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4488 -15.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6582 -15.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8677 -15.2540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0773 -15.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2868 -15.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4964 -15.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7059 -15.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1884 -13.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6075 -13.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8189 -12.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0259 -13.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2373 -12.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2343 -11.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0198 -10.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8550 -11.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4455 -10.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8232 -17.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2423 -17.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4457 -13.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8647 -13.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0761 -12.5908 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 29.0730 -11.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2906 -13.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7029 -13.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0737 -17.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 -15.2895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1440 -15.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -15.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7249 -15.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5154 -15.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -15.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5630 -17.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 -13.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -13.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7249 -17.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9378 -18.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 -19.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2221 -19.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0707 -18.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 -17.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -17.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9850 -17.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1995 -18.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9843 -18.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9527 -19.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.9456 -20.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3573 -13.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7505 -13.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -15.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0857 -13.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -13.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -14.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -15.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -12.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5601 -19.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3598 -19.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7221 -18.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6556 -19.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4389 -20.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2549 -19.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0032 -20.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2506 -18.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 44 45 1 0 0 0 45 46 2 0 0 0 46 41 1 0 0 0 10 12 2 0 0 0 44 47 1 0 0 0 29 48 2 0 0 0 31 49 1 1 0 0 23 24 1 0 0 0 32 50 2 0 0 0 34 51 1 1 0 0 24 25 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 25 26 1 0 0 0 52 54 1 0 0 0 35 56 2 0 0 0 37 22 1 6 0 0 5 6 1 0 0 0 38 55 2 0 0 0 26 27 1 0 0 0 6 7 1 0 0 0 23 57 1 0 0 0 27 28 1 0 0 0 57 58 1 0 0 0 7 8 1 0 0 0 58 59 1 0 0 0 28 29 1 0 0 0 59 60 1 0 0 0 8 9 1 0 0 0 60 61 1 0 0 0 29 30 1 0 0 0 61 62 1 0 0 0 9 5 1 0 0 0 23 63 2 0 0 0 30 31 1 0 0 0 57 64 1 1 0 0 13 14 2 0 0 0 59 65 2 0 0 0 31 32 1 0 0 0 60 66 1 6 0 0 14 15 1 0 0 0 66 67 1 0 0 0 32 33 1 0 0 0 15 16 2 0 0 0 33 34 1 0 0 0 16 18 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 2 0 0 0 70 71 1 0 0 0 71 67 2 0 0 0 34 35 1 0 0 0 62 72 2 0 0 0 17 13 1 0 0 0 25 73 1 6 0 0 35 36 1 0 0 0 73 74 1 0 0 0 64 19 1 0 0 0 49 75 1 0 0 0 36 37 1 0 0 0 75 76 1 0 0 0 5 10 1 6 0 0 37 38 1 0 0 0 38 6 1 0 0 0 76 77 1 0 0 0 26 39 2 0 0 0 10 11 1 0 0 0 28 40 1 1 0 0 11 78 1 0 0 0 78 79 1 0 0 0 40 41 1 0 0 0 80 62 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 80 84 1 6 0 0 21 17 1 0 0 0 82 85 2 0 0 0 76 86 1 0 0 0 76 87 1 0 0 0 22 88 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 91 93 2 0 0 0 M END > CHEBI:31324 > Buserelin acetate > 2 > Buserelin acetate > C60H86N16O13.C2H4O2 > 1299.479 > 1298.67716 > 0 > CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 > InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 > PYMDEDHDQYLBRT-DRIHCAFSSA-N > 68630-75-1 > C13301 > D01831 $$$$