Mrv1652310211604042D 92101 0 0 1 0 999 V2000 12.1614 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7154 0.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2468 -0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7478 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5260 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4926 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0111 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0485 -1.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4602 -2.3248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7087 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9194 -3.3515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9037 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6833 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1809 -3.7881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3992 -5.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1563 -5.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9605 -6.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3818 -6.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6903 -7.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0628 -8.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 -7.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1017 -7.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2789 -7.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7397 -8.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -7.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 -7.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 -6.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -6.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 -6.6018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -5.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -5.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2355 -5.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4455 -4.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -4.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 -2.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 -1.9406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -2.2663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 0.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6233 -0.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4223 -0.0845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3044 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 0.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -4.2225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -5.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -6.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -6.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -5.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -7.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -7.1826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4114 -7.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -8.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -7.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5329 -6.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -6.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -7.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -6.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -8.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -6.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -6.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -7.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -7.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -8.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 -8.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 -8.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1307 -8.4980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4311 -8.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8592 -8.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5587 -8.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2872 -8.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3162 -9.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6167 -10.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8881 -9.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2271 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4800 -4.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4094 -3.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2155 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8807 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3055 -1.1727 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 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 29 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 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 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 40 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 36 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 54 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 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 63 68 1 0 0 0 0 66 69 1 6 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 59 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 23 79 1 1 0 0 0 79 80 1 6 0 0 0 79 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 81 86 1 0 0 0 0 13 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 10 90 1 1 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 M END > DB13013 > drugbank > CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC(=N2)[C@@H](NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)[C@@H](O)C1=CC=CC=C1)C1=NC(=CS1)N(CCCCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O > InChI=1S/C60H63N13O13S6/c1-28(2)44-58-72-47(39(92-58)23-85-5)51(80)62-22-42(75)69-48(49(78)30-11-7-6-8-12-30)57-67-38(26-89-57)55-65-36(24-88-55)46-33(53-66-37(25-87-53)50(79)64-35(21-41(74)61-4)56-71-45(29(3)91-56)52(81)70-44)18-19-34(63-46)54-68-40(27-90-54)73(20-10-9-13-43(76)77)60(84)86-32-16-14-31(15-17-32)59(82)83/h6-8,11-12,18-19,24-28,31-32,35,44,48-49,78H,9-10,13-17,20-23H2,1-5H3,(H,61,74)(H,62,80)(H,64,79)(H,69,75)(H,70,81)(H,76,77)(H,82,83)/t31-,32-,35-,44-,48-,49-/m0/s1 > GNLYKLDXQZHYTR-LMOGNUDZSA-N > C60H63N13O13S6 > 1366.6 > 1365.299256185 > 20 > 155 > 140.591514480368 > 0 > 8 > 0 > 0 > (1r,4r)-4-{[(4-carboxybutyl)({2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl})carbamoyl]oxy}cyclohexane-1-carboxylic acid > 4.51 > 7.2140399313333345 > -5.38 > 1 > 10 > -2 > 4.361544856398222 > 3.5448317609564115 > 0.3030973270452434 > 369.33000000000004 > 368.25380000000007 > 17 > 0 > 5.70e-03 g/l > (1r,4r)-4-{[(4-carboxybutyl)({2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl})carbamoyl]oxy}cyclohexane-1-carboxylic acid > 0 > DB13013 > investigational > LFF-571 $$$$