129107443 -OEChem-04131818353D 72 74 0 1 0 0 0 0 0999 V2000 4.3170 -3.0481 2.8774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.4262 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 1.3392 0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 4.0759 0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -3.2819 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.2454 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 0.6683 -2.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 1.5584 0.8151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 -1.1207 -0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 4.6052 2.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 2.0793 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 2.3381 2.0456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4796 2.0899 1.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 2.2421 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.2646 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 0.1605 -0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4439 0.6684 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 1.0688 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 3.7434 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 0.7354 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.3170 -3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 2.0666 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.1816 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -2.2188 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 0.0687 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -4.4926 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -0.1272 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -0.8414 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 0.7907 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.8597 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -4.9338 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -4.2231 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -5.5419 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -1.2361 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.9374 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -2.1342 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 1.6684 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 1.9436 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 3.0909 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 3.0938 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.3472 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 1.5499 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 0.1896 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.0451 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -0.1980 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 2.8217 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 0.9292 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 2.3876 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.0677 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 0.0336 -4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.3105 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.4293 -3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 1.5568 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -1.2257 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 4.3005 3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 5.5849 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.6996 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 2.6252 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -5.1674 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -5.9765 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -4.3608 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -4.8627 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -6.5027 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -5.2067 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -5.7014 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -3.6418 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -3.6854 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -1.4176 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -2.9844 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4927 1.4126 -4.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 2.6578 -3.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 1.6636 -4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 29 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 54 1 0 0 0 0 10 19 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 23 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 20 45 1 0 0 0 0 20 47 1 0 0 0 0 20 53 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 46 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 59 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > DBMET02052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JZHWWWGGSPJBLG-MOXGXCLJSA-N/SDF?record_type=3d > COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O)C2=C1C=CC(Cl)=C2 > InChI=1S/C26H35ClN4O6/c1-25(2,3)20(30-24(34)37-26(4,5)6)23(33)31-13-15(11-18(31)21(28)32)36-22-17-10-14(27)8-9-16(17)19(35-7)12-29-22/h8-10,12,15,18,20H,11,13H2,1-7H3,(H2,28,32)(H,30,34)/t15-,18+,20-/m1/s1 > JZHWWWGGSPJBLG-MOXGXCLJSA-N > C26H35ClN4O6 > 535.04 > 534.2245126 > 6 > 72 > 54.90799187740721 > 1 > 2 > 0 > 0 > tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate > 3.01 > 3.1071753863333345 > -4.96 > 1 > 3 > 0 > 15.194663619623825 > 13.192048081123232 > 1.8522020137046138 > 133.08 > 137.0253 > 9 > 0 > 5.93e-03 g/l > tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate > 0 $$$$