Mrv0541 07091309142D 65 68 0 0 0 0 999 V2000 -0.8571 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 4.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -4.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -4.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2933 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 -4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 3.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 -5.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -3.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9736 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 4.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 -2.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 0.3934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7499 4.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -3.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1628 -2.7732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3260 -1.2074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7750 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 2.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5745 -4.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1832 3.9554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5774 0.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7763 -5.2722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2074 -3.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9654 -4.4691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5636 4.2153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5619 -2.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7537 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -2.9705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3231 -2.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0455 2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 1.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4028 -0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 0.8318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3771 -5.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -3.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7554 -4.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -2.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -3.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7365 2.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1754 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1855 -1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 3.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 5.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -3.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -1.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 3.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 4.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 12 10 2 0 0 0 0 14 13 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 14 1 0 0 0 0 29 1 1 6 0 0 0 29 15 1 0 0 0 0 29 23 1 0 0 0 0 30 2 1 0 0 0 0 30 16 2 0 0 0 0 31 3 1 1 0 0 0 31 24 1 0 0 0 0 32 4 1 6 0 0 0 32 25 1 0 0 0 0 33 5 1 6 0 0 0 33 23 1 0 0 0 0 34 6 1 0 0 0 0 34 24 2 0 0 0 0 35 7 1 6 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 36 25 1 6 0 0 0 36 26 1 0 0 0 0 37 20 1 0 0 0 0 37 27 1 0 0 0 0 38 17 1 0 0 0 0 39 21 1 0 0 0 0 40 28 1 0 0 0 0 40 31 1 0 0 0 0 41 26 1 0 0 0 0 41 39 1 0 0 0 0 42 27 1 0 0 0 0 42 30 1 0 0 0 0 43 28 1 0 0 0 0 43 32 1 6 0 0 0 44 33 1 0 0 0 0 45 34 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 48 47 1 0 0 0 0 49 38 1 0 0 0 0 50 35 1 0 0 0 0 50 47 1 0 0 0 0 51 22 1 0 0 0 0 38 51 1 1 0 0 0 51 48 1 0 0 0 0 39 52 1 1 0 0 0 53 40 2 0 0 0 0 41 54 1 6 0 0 0 55 44 2 0 0 0 0 45 56 1 1 0 0 0 57 47 2 0 0 0 0 58 48 2 0 0 0 0 59 49 2 0 0 0 0 60 50 1 0 0 0 0 61 8 1 0 0 0 0 42 61 1 1 0 0 0 62 9 1 0 0 0 0 46 62 1 6 0 0 0 63 43 1 0 0 0 0 63 49 1 0 0 0 0 64 37 1 0 0 0 0 64 50 1 0 0 0 0 37 65 1 6 0 0 0 M END > DBMET00389 > drugbank > [H][C@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=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](O)[C@@H](O)C1 > InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10-,15-11-,30-16-,34-24-/t29-,31+,32-,33-,35-,36-,37+,38+,39+,41+,42+,43+,45-,46-,50?/m1/s1 > RGRYVHKBWYXMGM-XMALXIMISA-N > C50H77NO13 > 900.1453 > 899.539491555 > 12 > 141 > -0.001086570622316752 > 97.71022184662839 > 0 > 4 > 0 > 0 > (9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]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 > 4.18 > 6.807713319000004 > -5.31 > 0 > 0 > 4 > 0 > 13.312586727103595 > 9.963704303289054 > -3.012034133799562 > 206.42999999999995 > 245.91200000000006 > 5 > 0 > 4.45e-03 g/l > tetrahydrofolic acid > 0 > DBMET00389 > 41-O-demethylrapamycin $$$$