Marvin 01061212202D 104109 0 0 1 0 999 V2000 29.0283 -11.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -11.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9429 -12.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -11.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7975 -12.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5498 -11.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 -11.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1937 -12.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4444 -12.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9229 -11.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2990 -12.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7775 -11.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0483 -12.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6721 -11.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4244 -11.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9029 -11.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1537 -17.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0483 -13.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0283 -17.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1465 -12.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -9.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5498 -13.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9429 -13.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7975 -13.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -9.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6721 -9.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4244 -9.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1537 -15.9119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2790 -17.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7975 -9.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0483 -8.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1937 -13.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9229 -9.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7975 -8.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0483 -9.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9229 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -7.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -13.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9029 -13.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5498 -9.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0283 -15.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0283 -13.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5498 -8.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7775 -9.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2001 -13.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4151 -13.3760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6401 -15.5162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3050 -14.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3391 -15.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1810 -16.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3993 -17.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9402 -19.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0766 -17.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1585 -20.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2948 -18.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8358 -19.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7842 -11.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7792 -10.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6349 -12.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9285 -9.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0626 -8.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1456 -9.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3624 -7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0319 -8.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6989 -6.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7526 -5.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4701 -5.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1337 -7.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4806 -11.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -10.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -12.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -11.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -13.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4748 -14.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6898 -13.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -15.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -14.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -15.6284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -12.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -11.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -13.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -11.8954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -10.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -10.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -9.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -11.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0357 -9.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1115 -9.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9595 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7004 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3705 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2634 -9.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2634 -11.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4152 -9.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5670 -9.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7188 -9.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9119 -19.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0657 -18.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2135 -19.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0736 -17.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5759 -19.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7296 -18.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8775 -19.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7376 -17.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 0 0 0 0 20 1 2 0 0 0 0 9 2 1 0 0 0 0 8 2 1 0 0 0 0 21 2 2 0 0 0 0 7 3 1 0 0 0 0 23 3 2 0 0 0 0 11 4 1 0 0 0 0 13 4 1 0 0 0 0 25 4 2 0 0 0 0 10 5 1 0 0 0 0 14 5 1 0 0 0 0 24 5 2 0 0 0 0 12 6 1 0 0 0 0 15 6 1 0 0 0 0 22 6 2 0 0 0 0 8 7 1 0 0 0 0 8 32 1 6 0 0 0 14 9 1 0 0 0 0 13 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 13 18 1 1 0 0 0 14 26 1 1 0 0 0 15 27 1 1 0 0 0 16 39 1 6 0 0 0 28 17 1 0 0 0 0 19 17 2 0 0 0 0 29 17 1 0 0 0 0 30 26 1 0 0 0 0 40 27 1 0 0 0 0 41 28 1 0 0 0 0 33 30 1 0 0 0 0 34 30 2 0 0 0 0 35 31 1 0 0 0 0 37 31 1 0 0 0 0 36 31 2 0 0 0 0 38 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 40 1 0 0 0 0 42 41 1 0 0 0 0 18 45 1 0 0 0 0 45 46 1 0 0 0 0 48 46 2 0 0 0 0 49 47 1 0 0 0 0 50 47 1 0 0 0 0 48 47 1 0 0 0 0 49 45 2 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 51 2 0 0 0 0 54 52 2 0 0 0 0 55 53 1 0 0 0 0 56 54 1 0 0 0 0 56 55 2 0 0 0 0 3 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 61 60 1 0 0 0 0 62 60 2 0 0 0 0 64 62 1 0 0 0 0 64 63 1 0 0 0 0 58 60 1 0 0 0 0 63 65 1 0 0 0 0 66 65 2 0 0 0 0 61 63 2 0 0 0 0 67 66 1 0 0 0 0 68 61 1 0 0 0 0 68 67 2 0 0 0 0 59 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 6 0 0 0 75 74 1 0 0 0 0 76 74 2 0 0 0 0 77 75 2 0 0 0 0 78 76 1 0 0 0 0 78 77 1 0 0 0 0 73 74 1 0 0 0 0 72 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 82 80 1 0 0 0 0 80 83 1 1 0 0 0 84 82 1 0 0 0 0 85 83 1 0 0 0 0 85 84 1 0 0 0 0 84 86 2 0 0 0 0 1 87 1 0 0 0 0 88 87 1 0 0 0 0 89 87 1 0 0 0 0 90 88 1 0 0 0 0 91 89 1 0 0 0 0 91 90 1 0 0 0 0 93 92 2 0 0 0 0 94 92 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 88 92 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 M END > CHEBI:63530 > histrelin acetate > An acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. > 3 > 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/2) > Vantas; Suprellin LA; Suprellin > C70H94N18O16 > 1443.60640 > 1442.70952 > 0 > CC(O)=O.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](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 > InChI=1S/C66H86N18O12.2C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;2*1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);2*1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;;/m0../s1 > BKEMVGVBBDMHKL-VYFXDUNUSA-N > 220810-26-4 > 15590018 > 220810-26-4 > D02116 $$$$