Mrv1652312081619462D 99105 0 0 1 0 999 V2000 -2.1522 3.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 1.3401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3897 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 2.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 2.0545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0397 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 0.6256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5147 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -0.8033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3397 -0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 2.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 3.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 4.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 4.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7698 4.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0247 5.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 6.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 6.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 6.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 0.6256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -0.0889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3272 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 -0.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -0.8033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5603 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 2.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -0.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -2.2323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3853 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -2.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -2.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -3.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -2.9468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2728 -3.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -4.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 -5.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -5.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -5.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -6.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 -6.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -6.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -2.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -0.8033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0978 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -2.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -2.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 1.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1958 2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6255 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2130 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6255 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 5 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 34 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 53 56 1 0 0 0 0 48 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 68 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 71 76 2 0 0 0 0 66 77 1 1 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 82 86 1 0 0 0 0 80 87 1 1 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 90 88 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 90 95 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 M END > DBSALT001171 > drugbank > CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O > InChI=1S/C64H82N18O13.C2H4O2/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;1-2(3)4/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1H3,(H,3,4)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1 > HPPONSCISKROOD-OYLNGHKZSA-N > C66H86N18O15 > 1371.525 > 1370.652004141 > 17 > 185 > 135.02755825346748 > 0 > 18 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamide; acetic acid > 1.07 > -3.5860375370969124 > -4.63 > 1 > 8 > 1 > 10.984429469906525 > 9.489440479428891 > 11.53689814178709 > 487.9199999999999 > 352.4318 > 33 > 0 > 3.05e-02 g/l > acetic acid; triptorelin > 0 > DBSALT001171 > Triptorelin acetate > DB06825 > Triptorelin > 140194-24-7 > 43OFW291R9 $$$$