75 78 0 0 1 0 0 0 0 0999 V2000 27.4366 -22.9596 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 28.6197 -22.2637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4366 -24.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1839 -22.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8028 -22.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6197 -20.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1839 -25.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6197 -25.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1839 -20.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9859 -22.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8028 -24.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4366 -20.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1839 -26.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0008 -24.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2386 -22.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3669 -27.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9311 -27.1352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9054 -27.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4218 -22.2637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2386 -24.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3669 -28.5272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9311 -28.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7480 -26.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6744 -22.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4218 -20.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4218 -25.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 -29.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1839 -29.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8576 -22.2637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4218 -26.4393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6744 -24.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 -30.6151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.0407 -22.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8576 -20.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6744 -27.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2386 -27.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7331 -31.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3669 -31.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2238 -22.2637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0407 -20.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6744 -28.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7331 -32.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9859 -30.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3669 -32.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2238 -20.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.4765 -22.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8576 -29.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4218 -29.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9163 -33.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4765 -20.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8576 -30.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0407 -28.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9163 -34.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0407 -31.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6049 -31.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1691 -35.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0407 -32.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.2238 -30.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6049 -32.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3521 -34.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8576 -33.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2238 -33.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7441 -34.7907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0921 -36.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3669 -29.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.7187 -20.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9190 -20.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4765 -24.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7536 -22.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1523 -20.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9538 -18.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1221 -19.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3083 -20.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.0593 -17.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3528 -23.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 1 0 0 0 7 13 1 0 0 0 7 14 2 0 0 0 10 15 1 0 0 0 13 16 1 6 0 0 13 17 1 0 0 0 13 18 1 1 0 0 15 19 1 0 0 0 15 20 1 0 0 0 21 16 1 6 0 0 17 22 1 0 0 0 17 23 1 1 0 0 19 24 1 0 0 0 19 25 1 6 0 0 20 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 29 24 1 6 0 0 26 30 1 0 0 0 26 31 2 0 0 0 27 32 1 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 30 35 1 0 0 0 30 36 1 1 0 0 32 37 1 0 0 0 32 38 1 1 0 0 33 39 1 0 0 0 34 40 1 0 0 0 35 41 2 0 0 0 37 42 2 0 0 0 37 43 1 0 0 0 38 44 1 0 0 0 39 45 1 0 0 0 39 46 1 6 0 0 41 47 1 0 0 0 41 48 1 0 0 0 42 49 1 0 0 0 45 50 1 1 0 0 47 51 1 0 0 0 47 52 1 1 0 0 49 53 2 0 0 0 51 54 1 0 0 0 51 55 1 6 0 0 53 56 1 0 0 0 54 57 1 0 0 0 54 58 2 0 0 0 55 59 1 0 0 0 56 60 2 0 0 0 57 61 1 0 0 0 57 62 1 6 0 0 60 63 1 0 0 0 63 64 1 6 0 0 9 12 1 0 0 0 22 28 1 0 0 0 40 45 1 0 0 0 61 63 1 0 0 0 21 65 1 1 0 0 50 66 1 0 0 0 66 67 1 0 0 0 46 68 1 0 0 0 66 69 2 0 0 0 67 70 1 0 0 0 67 71 1 0 0 0 67 72 1 0 0 0 70 73 1 0 0 0 71 74 1 0 0 0 15 75 1 1 0 0 M END > CHEBI:79699 > Temsirolimus > 2 > torisel; temsorolimus; CCI-779; CCI 779; 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin > C56H87NO16 > 1030.28710 > 1029.60249 > 0 > CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO > InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 > CBPNZQVSJQDFBE-FUXHJELOSA-N > 162635-04-3 > C15182 > D06068 $$$$