Mrv1909 11201903282D 65 67 0 0 0 0 999 V2000 -4.9898 -1.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 1.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 1.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -1.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4229 1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -0.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -1.4938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7103 2.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 2.2981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8479 1.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0981 -0.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 1.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1898 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -3.5397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -0.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5314 -2.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 0.6770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2855 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 1.9272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 3.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 -2.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 0.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3816 0.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 1.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -1.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 -0.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3273 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 3.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 14 6 1 6 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 1 0 0 0 11 16 1 0 0 0 0 12 1 1 0 0 0 0 17 13 1 1 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 27 16 1 6 0 0 0 17 8 1 0 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 20 40 1 0 0 0 0 12 21 1 6 0 0 0 22 7 1 0 0 0 0 23 22 1 0 0 0 0 24 11 1 0 0 0 0 25 23 1 0 0 0 0 26 18 1 0 0 0 0 27 9 1 0 0 0 0 28 25 1 0 0 0 0 29 20 2 0 0 0 0 30 23 2 0 0 0 0 31 2 2 0 0 0 0 32 4 2 0 0 0 0 33 3 2 0 0 0 0 34 8 2 0 0 0 0 35 9 2 0 0 0 0 36 11 2 0 0 0 0 37 17 1 0 0 0 0 38 21 2 0 0 0 0 39 26 2 0 0 0 0 40 58 1 0 0 0 0 41 20 1 0 0 0 0 42 1 1 0 0 0 0 43 14 1 0 0 0 0 44 15 1 0 0 0 0 45 37 1 0 0 0 0 24 46 1 6 0 0 0 47 21 1 0 0 0 0 48 53 1 0 0 0 0 49 26 1 0 0 0 0 50 45 1 0 0 0 0 51 45 2 0 0 0 0 52 51 1 0 0 0 0 53 50 2 0 0 0 0 54 12 1 0 0 0 0 55 48 1 0 0 0 0 56 42 1 0 0 0 0 57 27 1 0 0 0 0 58 63 1 0 0 0 0 59 44 1 0 0 0 0 60 43 1 0 0 0 0 61 43 1 0 0 0 0 44 62 1 6 0 0 0 63 57 1 0 0 0 0 64 59 1 0 0 0 0 15 65 1 1 0 0 0 54 56 1 0 0 0 0 19 28 2 0 0 0 0 52 48 2 0 0 0 0 M END > DB11720 > drugbank > [H][C@](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O > InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 > PVHLMTREZMEJCG-GDTLVBQBSA-N > C41H62N12O11 > 899.02 > 898.466100864 > 16 > 126 > 92.45040261337127 > 0 > 13 > 0 > 0 > (2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid > -1.39 > -6.339954641983415 > -4.35 > 1 > 3 > 1 > 3.6110384634256567 > 2.9524567888506814 > 11.74472866457255 > 377.23999999999995 > 238.18580000000006 > 25 > 0 > 3.99e-02 g/l > (Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine > 0 > DB11720 > investigational > Angiotensin 1-7 > Angiotensin (1-7); Angiotensin I (1-7); Angiotensin II (1-7) heptapeptide $$$$