Mrv1909 12151905532D 66 68 0 0 0 0 999 V2000 -4.7057 3.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 5.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 4.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -0.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -0.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -5.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 -1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 3.2415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 1.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -0.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -2.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 2.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -2.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 4.0620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3836 4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 3.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 2.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 2.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 2.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8037 4.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 0.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7057 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 0.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2767 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8478 -0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -2.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5065 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -3.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -1.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7260 2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -3.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -3.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -4.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.1210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5623 -4.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 -2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 30 1 0 0 0 0 3 30 2 0 0 0 0 4 34 2 0 0 0 0 5 39 2 0 0 0 0 6 45 2 0 0 0 0 7 50 2 0 0 0 0 8 58 2 0 0 0 0 9 62 1 0 0 0 0 10 64 1 0 0 0 0 11 64 2 0 0 0 0 12 24 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 29 13 1 1 0 0 0 13 34 1 0 0 0 0 31 14 1 6 0 0 0 14 39 1 0 0 0 0 14 66 1 0 0 0 0 15 36 1 0 0 0 0 15 49 1 0 0 0 0 38 16 1 1 0 0 0 16 45 1 0 0 0 0 42 17 1 1 0 0 0 17 50 1 0 0 0 0 18 43 1 0 0 0 0 18 49 2 0 0 0 0 48 19 1 6 0 0 0 19 58 1 0 0 0 0 20 57 1 0 0 0 0 20 65 2 0 0 0 0 61 21 1 6 0 0 0 22 65 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 6 0 0 0 35 40 1 0 0 0 0 36 43 2 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 41 47 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 46 52 1 0 0 0 0 47 54 2 0 0 0 0 47 55 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 54 59 1 0 0 0 0 55 60 2 0 0 0 0 58 61 1 0 0 0 0 59 62 2 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > DB12631 > drugbank > [H]N([C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O)C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O > InChI=1S/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1 > RUBMHAHMIJSMHA-LBWFYSSPSA-N > C42H64N12O11 > 913.047 > 912.481750929 > 16 > 129 > 3.028066510521404 > 94.55476041033083 > 0 > 12 > 0 > 0 > (2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid > -1.41 > -5.8700336603475645 > -4.41 > 1 > 1 > 3 > 0 > 3.588875697366638 > 2.945986942665454 > 10.844540376390773 > 379.73999999999984 > 232.62339999999998 > 27 > 0 > 3.52e-02 g/l > aclerastide > 0 > DB12631 > investigational > Aclerastide > 1-7-ANGIOTENSIN II, 3-L-NORLEUCINE-5-L-ISOLEUCINE; Aclerastide; ASP-ARG-NLE-TYR-ILE-HIS-PRO; NorLeu3-A(1-7); NORLEU3-ANGIOTENSIN(1-7); NorLeu3-Angiotensin(1-7) [NorLeu3-A(1-7)] $$$$