Mrv1652310201623142D 63 70 0 0 1 0 999 V2000 -4.0475 4.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 4.4187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1938 5.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 4.4043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9709 4.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 5.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 3.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 3.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 2.2295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8007 2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4681 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 0.6751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6913 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 0.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 0.4164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4627 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7176 1.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8038 2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0502 1.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3827 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -1.9275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -2.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -3.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -3.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 -4.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 19 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 14 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 49 54 1 0 0 0 0 37 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 55 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END > DB12037 > drugbank > CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)OC1=C2C=CC(OCCN3CCOCC3)=C(Cl)C2=NC(=C1)C1=CSC(NC(C)C)=N1)C(O)=O > InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 > OTXAMWFYPMNDME-FQQWJMKMSA-N > C45H60ClN7O9S > 910.53 > 909.3861754 > 12 > 123 > 98.39084726147458 > 0 > 4 > 0 > 0 > (1R,2R)-1-[(2S,4R)-4-({8-chloro-7-[2-(morpholin-4-yl)ethoxy]-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl}oxy)-1-[(2S)-3,3-dimethyl-2-({[(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yloxy]carbonyl}amino)butanoyl]pyrrolidine-2-amido]-2-ethylcyclopropane-1-carboxylic acid > 5.34 > 3.4474324227563247 > -5.68 > 1 > 8 > -1 > 12.47512796896331 > 3.1192974346315565 > 5.74406798005244 > 193.78 > 234.47499999999994 > 18 > 0 > 1.89e-03 g/l > (1R,2R)-1-[(2S,4R)-4-({8-chloro-2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-[2-(morpholin-4-yl)ethoxy]quinolin-4-yl}oxy)-1-[(2S)-3,3-dimethyl-2-({[(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yloxy]carbonyl}amino)butanoyl]pyrrolidine-2-amido]-2-ethylcyclopropane-1-carboxylic acid > 0 > DB12037 > investigational > Vedroprevir > Vedroprevir $$$$