Mrv1909 11201903242D 82 82 0 0 1 0 999 V2000 9.6861 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5546 -3.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 5.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 0.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -0.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 6.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 6.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -5.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 4.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -0.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -2.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -1.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -2.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 -1.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 4.0911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7286 4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 2.0330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1487 4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 0.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6218 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7653 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -1.6793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1929 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 4.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -2.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8516 2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 5.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -1.6793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9073 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 1.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 3.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 1.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -1.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 -1.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 1.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 2.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 1.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 2.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 6 33 2 0 0 0 0 7 35 2 0 0 0 0 8 38 2 0 0 0 0 9 46 2 0 0 0 0 10 49 1 0 0 0 0 11 49 2 0 0 0 0 12 52 2 0 0 0 0 13 58 2 0 0 0 0 14 67 1 0 0 0 0 15 66 2 0 0 0 0 16 29 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 34 17 1 1 0 0 0 17 38 1 0 0 0 0 17 71 1 0 0 0 0 18 35 1 0 0 0 0 40 18 1 1 0 0 0 18 72 1 0 0 0 0 37 19 1 6 0 0 0 19 46 1 0 0 0 0 19 73 1 0 0 0 0 20 41 1 0 0 0 0 20 53 1 0 0 0 0 20 74 1 0 0 0 0 42 21 1 1 0 0 0 21 52 1 0 0 0 0 21 75 1 0 0 0 0 47 22 1 1 0 0 0 22 58 1 0 0 0 0 22 76 1 0 0 0 0 23 48 1 0 0 0 0 23 53 2 0 0 0 0 54 24 1 6 0 0 0 24 66 1 0 0 0 0 24 77 1 0 0 0 0 25 63 1 0 0 0 0 25 69 2 0 0 0 0 26 68 1 0 0 0 0 26 70 1 0 0 0 0 26 78 1 0 0 0 0 27 69 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 69 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 49 1 0 0 0 0 41 48 2 0 0 0 0 42 46 1 0 0 0 0 42 51 1 0 0 0 0 47 50 1 0 0 0 0 47 52 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 51 55 1 0 0 0 0 54 58 1 0 0 0 0 54 59 1 0 0 0 0 55 61 2 0 0 0 0 55 62 1 0 0 0 0 59 60 1 0 0 0 0 60 63 1 0 0 0 0 61 64 1 0 0 0 0 62 65 2 0 0 0 0 64 67 2 0 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 M END > DBSALT001433 > drugbank > O.CC(O)=O.[H]N([H])C(=NCCC[C@H](N([H])C(=O)CN([H])C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CN=CN1[H])C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](C)C(O)=O)N([H])[H] > InChI=1S/C42H65N13O10.C2H4O2.H2O/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65;1-2(3)4;/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47);1H3,(H,3,4);1H2/t24-,28-,29-,30-,31-,33-,34-;;/m0../s1 > YBZYNINTWCLDQA-UHKVWXOHSA-N > C44H71N13O13 > 990.13 > 989.529429398 > 15 > 141 > 94.21215700135872 > 0 > 12 > 0 > 0 > (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid acetic acid hydrate > 0.27 > -4.689107169086711 > -4.32 > 1 > 3 > 2 > 9.522462382834496 > 3.4140317235537734 > 10.838318269678723 > 357.5499999999999 > 234.83469999999997 > 25 > 0 > 4.39e-02 g/l > (Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine > 0 > DBSALT001433 > Saralasin acetate > DB06763 > Saralasin > 39698-78-7 > FO21Z580M4 $$$$