5288251 -OEChem-11211922173D 82 85 0 1 0 0 0 0 0999 V2000 -3.8149 2.0258 -1.8726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.2019 -2.1201 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 0.4125 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6585 0.9437 0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 -1.6915 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7378 -0.8829 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9881 -1.1273 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7321 0.7318 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 1.7369 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 3.0793 1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 2.6490 1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -0.5726 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6510 -1.9631 1.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5401 -4.1591 0.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3717 -3.8498 2.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 2.5158 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 1.9952 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 1.9543 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 2.2742 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 2.2346 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 2.2341 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 0.8375 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.1772 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 1.4868 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 0.3709 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 4.3373 1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.6934 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0682 -1.4014 -0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1784 -0.9693 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 -0.2047 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -0.2617 -2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 0.8440 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -0.2521 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -1.1454 -3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8832 0.1695 -3.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 0.0490 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 -1.0469 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -0.8965 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8302 -3.2459 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6819 -1.5936 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -1.9256 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7198 -3.1024 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9425 -2.7607 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9049 -1.3994 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8451 -0.5027 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 3.6059 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 2.4573 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 0.9134 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.8690 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 2.3916 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 3.3545 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.8606 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 1.7793 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 3.3133 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.3067 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 1.2135 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -0.1569 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 4.1711 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 4.7316 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 5.0373 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.5504 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -2.1022 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8740 -0.3008 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7708 -1.8503 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.6502 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -0.3860 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 -2.1045 -3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.6542 -4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 -1.3466 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 -0.6950 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5539 0.7077 -4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 0.8377 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 -1.7854 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7034 -0.5838 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4243 -2.3117 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1791 -3.8996 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 -5.1473 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6378 -3.3066 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 -4.8521 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3901 -4.0847 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7452 -3.4314 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6189 -0.4884 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 36 1 0 0 0 0 3 22 2 0 0 0 0 4 30 2 0 0 0 0 5 38 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 82 1 0 0 0 0 8 45 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 12 61 1 0 0 0 0 13 28 1 0 0 0 0 13 39 2 0 0 0 0 14 39 1 0 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 15 39 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 44 2 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 M END > DB02581 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VNZHOIDQBPFEJU-OAQYLSRUSA-N/SDF?record_type=3d > CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=CC=C(OCC2=CC=C(O2)C(O)=O)C(Cl)=C1Cl > InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1 > VNZHOIDQBPFEJU-OAQYLSRUSA-N > C30H37Cl2N7O6 > 662.564 > 661.218237365 > 9 > 82 > 69.85555496648632 > 0 > 5 > 0 > 0 > 5-({4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxy}methyl)furan-2-carboxylic acid > 3.38 > 1.2186541077251958 > -3.96 > 1 > 4 > 0 > 12.91941833984253 > 3.13429757441728 > 11.362421538526863 > 188.79999999999998 > 189.9223 > 12 > 0 > 7.18e-02 g/l > udp-6-sulfoquinovose > 0 $$$$