Mrv0541 08261312292D 73 75 0 0 1 0 999 V2000 -2.4770 -2.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -4.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -2.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 2.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -3.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 2.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -0.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4005 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 2.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3333 0.0913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1112 -2.2583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3797 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6227 1.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6297 -3.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7847 -0.5249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5718 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -3.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7866 0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4168 2.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1413 -0.0758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1576 1.5427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0069 1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.9918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3634 2.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -1.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 1.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 3.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 2.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -3.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 1.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -1.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -1.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -4.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 -1.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 1.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 25 2 1 0 0 0 0 25 18 1 0 0 0 0 25 19 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 26 20 1 0 0 0 0 27 4 1 0 0 0 0 27 21 2 0 0 0 0 28 5 1 1 0 0 0 28 22 1 0 0 0 0 29 6 1 1 0 0 0 30 15 1 0 0 0 0 30 21 1 1 0 0 0 30 23 1 0 0 0 0 31 13 1 6 0 0 0 31 19 1 0 0 0 0 32 14 1 0 0 0 0 33 16 1 0 0 0 0 34 24 1 0 0 0 0 34 29 1 0 0 0 0 35 24 1 0 0 0 0 35 31 1 0 0 0 0 36 23 1 0 0 0 0 36 33 1 0 0 0 0 37 20 1 0 0 0 0 38 22 1 0 0 0 0 39 27 1 6 0 0 0 39 29 1 0 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 42 41 1 0 0 0 0 43 32 1 0 0 0 0 44 28 1 0 0 0 0 44 41 1 0 0 0 0 45 17 1 0 0 0 0 45 32 1 0 0 0 0 45 42 1 0 0 0 0 33 46 1 6 0 0 0 34 47 1 1 0 0 0 48 35 2 0 0 0 0 49 41 2 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 44 52 1 1 0 0 0 53 7 1 0 0 0 0 36 53 1 1 0 0 0 54 8 1 0 0 0 0 37 54 1 6 0 0 0 55 9 1 0 0 0 0 38 55 1 1 0 0 0 56 39 1 0 0 0 0 56 43 1 0 0 0 0 57 40 1 0 0 0 0 57 44 1 0 0 0 0 59 19 1 0 0 0 0 60 21 1 0 0 0 0 26 61 1 1 0 0 0 28 62 1 6 0 0 0 29 63 1 6 0 0 0 30 64 1 6 0 0 0 31 65 1 1 0 0 0 32 66 1 6 0 0 0 33 67 1 1 0 0 0 34 68 1 6 0 0 0 36 69 1 6 0 0 0 37 70 1 1 0 0 0 38 71 1 6 0 0 0 39 72 1 1 0 0 0 40 73 1 1 0 0 0 M END > DBSALT000167 > drugbank > O.[H]\C(=C(\C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@]([H])(C[C@@]2([H])C)OC)[C@]([H])(C[C@@]([H])(C)C\C(C)=C([H])\[C@@]([H])(CC=C)C(=O)C[C@]([H])(O)[C@@]1([H])C)OC)[C@]1([H])CC[C@@]([H])(O)[C@@]([H])(C1)OC > InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19-,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1 > NWJQLQGQZSIBAF-MSLXHMNKSA-N > C44H71NO13 > 822.0334 > 821.492541363 > 11 > 129 > -0.0011065162346731074 > 87.4752807193756 > 0 > 3 > 0 > 0 > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone hydrate > 3.19 > 5.594120193333334 > -5.30 > 1 > 0 > 4 > 0 > 14.074335233483517 > 9.95560061665388 > -2.937095707399786 > 178.35999999999993 > 215.62030000000001 > 7 > 0 > 4.02e-03 g/l > biotin > 0 > DBSALT000167 > Tacrolimus hydrate > DB00864 > Tacrolimus > 109581-93-3 > WM0HAQ4WNM $$$$