Mrv1909 05011917062D 80 89 0 0 0 0 999 V2000 0.0000 -3.2954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -3.7804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4124 -4.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -4.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.7804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4521 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -3.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -2.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 -3.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -2.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 -2.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7097 -2.1210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7959 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 0.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3983 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 0.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 0.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3106 1.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 1.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 1.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -4.9544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.8204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 3.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -4.9544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 0.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7414 0.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 1.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3106 1.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 2 7 1 6 0 0 0 7 8 2 0 0 0 0 12 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 6 2 0 0 0 0 6 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 10 18 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 21 1 0 0 0 0 14 13 2 0 0 0 0 14 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 19 1 6 0 0 0 25 22 1 1 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 6 0 0 0 31 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 12 42 1 0 0 0 0 1 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 2 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 45 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 56 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 62 2 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 16 64 1 0 0 0 0 25 65 1 0 0 0 0 25 68 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 74 76 1 0 0 0 0 71 77 1 0 0 0 0 77 78 1 6 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 M END > DB13878 > drugbank > CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC2=C(N1)C=C(F)C(=C2)[C@H]1CC[C@@H](N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C=C1F > InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1 > VJYSBPDEJWLKKJ-NLIMODCCSA-N > C57H65F5N10O8 > 1113.201 > 1112.490699908 > 10 > 145 > 113.12631243142172 > 0 > 4 > 0 > 0 > methyl N-[(2S,3R)-1-[(2S)-2-{5-[(2R,5R)-1-{3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl}-5-{6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-[(methoxycarbonyl)amino]butanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-5-yl}pyrrolidin-2-yl]-6-fluoro-1H-1,3-benzodiazol-2-yl}pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate > 5.95 > 7.630376645666667 > -5.30 > 1 > 10 > 0 > 11.249882021641202 > 10.658899314964545 > 5.301907243624254 > 199.57999999999998 > 284.83419999999984 > 17 > 0 > 5.57e-03 g/l > cycloguanil pamoate > 0 > DB13878 > approved; investigational > Pibrentasvir > Pibrentasvir > Maviret; Mavyret $$$$