Mrv1909 11111922232D 94101 0 0 0 0 999 V2000 2.7600 -3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -4.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -5.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0955 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -2.5093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4712 -1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4712 -2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7579 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7597 -0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 -2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 -2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 -1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 -2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -2.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4971 -2.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -2.5343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3691 -2.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.1196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7590 -2.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -2.5219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8870 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -2.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0151 -2.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 -3.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -3.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -1.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4712 -2.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 -0.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -0.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 0.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2178 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -4.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -5.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -4.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 -4.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -4.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -3.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -3.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 3.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 3.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 2.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 2.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9036 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 2.6810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1542 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 1.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 3.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 3.9294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 5.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 5.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -3.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -0.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 0.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 19 42 1 6 0 0 0 6 7 1 0 0 0 0 25 43 1 6 0 0 0 18 19 1 0 0 0 0 31 44 1 6 0 0 0 7 8 1 0 0 0 0 42 45 2 0 0 0 0 19 20 1 0 0 0 0 42 46 1 0 0 0 0 8 4 1 0 0 0 0 46 47 1 0 0 0 0 20 21 1 0 0 0 0 47 48 1 1 0 0 0 2 3 1 0 0 0 0 48 49 1 0 0 0 0 21 22 1 0 0 0 0 49 50 1 0 0 0 0 3 63 1 0 0 0 0 49 51 1 0 0 0 0 22 23 1 0 0 0 0 47 52 1 0 0 0 0 9 10 2 0 0 0 0 52 53 2 0 0 0 0 23 24 1 0 0 0 0 52 54 1 0 0 0 0 40 55 1 0 0 0 0 24 25 1 0 0 0 0 55 56 2 0 0 0 0 10 11 1 0 0 0 0 56 57 1 0 0 0 0 25 26 1 0 0 0 0 57 58 2 0 0 0 0 11 14 2 0 0 0 0 58 59 1 0 0 0 0 26 27 1 0 0 0 0 59 60 2 0 0 0 0 60 55 1 0 0 0 0 4 5 1 0 0 0 0 58 61 1 0 0 0 0 41 1 1 0 0 0 0 27 28 1 0 0 0 0 13 12 2 0 0 0 0 62 63 2 0 0 0 0 28 29 1 0 0 0 0 63 64 1 0 0 0 0 12 9 1 0 0 0 0 64 65 2 0 0 0 0 29 30 1 0 0 0 0 65 66 1 0 0 0 0 13 14 1 0 0 0 0 66 67 2 0 0 0 0 67 62 1 0 0 0 0 68 69 1 0 0 0 0 30 31 1 0 0 0 0 62 1 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 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 72 68 1 0 0 0 0 33 8 1 0 0 0 0 73 74 1 0 0 0 0 74 70 1 0 0 0 0 21 34 2 0 0 0 0 74 75 2 0 0 0 0 73 76 1 1 0 0 0 24 35 2 0 0 0 0 76 77 1 0 0 0 0 1 2 2 0 0 0 0 71 78 1 1 0 0 0 27 36 2 0 0 0 0 78 79 2 0 0 0 0 15 16 2 0 0 0 0 78 80 1 0 0 0 0 30 37 2 0 0 0 0 80 81 1 0 0 0 0 16 17 1 0 0 0 0 81 82 1 0 0 0 0 54 73 1 0 0 0 0 33 38 2 0 0 0 0 77 83 1 0 0 0 0 17 13 1 0 0 0 0 83 84 1 0 0 0 0 6 39 2 0 0 0 0 84 85 1 0 0 0 0 14 15 1 0 0 0 0 85 86 1 0 0 0 0 22 40 1 1 0 0 0 85 87 2 0 0 0 0 5 6 1 0 0 0 0 28 41 1 1 0 0 0 43 88 1 0 0 0 0 8 89 1 6 0 0 0 44 90 1 0 0 0 0 93 94 1 0 0 0 0 92 93 1 0 0 0 0 91 92 2 0 0 0 0 91 90 1 0 0 0 0 90 94 2 0 0 0 0 M END > DB11510 > drugbank > [H][C@]1(CCC(=O)N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC > InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1 > GJKXGJCSJWBJEZ-XRSSZCMZSA-N > C64H83N17O12 > 1282.475 > 1281.640711181 > 16 > 176 > 132.517249178922 > 0 > 17 > 0 > 0 > (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-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-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide > 1.65 > -1.900270277096912 > -4.62 > 1 > 8 > 1 > 10.984429469906525 > 9.489440479428891 > 11.536898141787088 > 444.8299999999999 > 349.2736 > 32 > 0 > 3.11e-02 g/l > biib021 > 0 > DB11510 > investigational; vet_approved > Deslorelin > Deslorelin; Deslorelina; Desloreline; Deslorelinum > Deslorelin acetate $$$$