Mrv1909 10091920162D 73 76 0 0 0 0 999 V2000 5.0012 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0012 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 2 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 -2.8578 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 3.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 4.1249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1433 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 3.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 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 5 6 1 0 0 0 0 3 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 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 21 23 1 6 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 33 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 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 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 21 46 1 0 0 0 0 23 48 1 0 0 0 0 45 49 1 1 0 0 0 43 50 1 6 0 0 0 12 51 1 0 0 0 0 52 51 1 1 0 0 0 12 53 1 1 0 0 0 52 54 1 0 0 0 0 58 52 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 1 0 0 0 59 60 1 0 0 0 0 56 61 1 6 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 29 67 1 1 0 0 0 27 68 1 1 0 0 0 35 69 1 1 0 0 0 69 70 1 0 0 0 0 32 71 1 1 0 0 0 10 72 1 1 0 0 0 3 73 1 6 0 0 0 M END > DB15527 > drugbank > [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](OCCOCC)[C@@H](C1)OC > InChI=1S/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1 > YYSFXUWWPNHNAZ-PKJQJFMNSA-N > C55H87NO14 > 986.294 > 985.612656485 > 13 > 157 > 110.82765701757691 > 0 > 2 > 0 > 0 > (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone > 5.66 > 8.403798772666669 > -6.11 > 1 > 4 > 0 > 13.440838160738062 > 9.963754059653857 > -2.950577703232014 > 193.65999999999997 > 271.2065 > 11 > 0 > 7.63e-04 g/l > 3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one > 0 > DB15527 > experimental > Umirolimus > 42-O-(2-ethoxyethyl) rapamycin; Biolimus A9; Umirolimus > Ba9 $$$$