Mrv1909 02082018582D 35 37 0 0 0 0 999 V2000 -4.6771 1.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6771 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 0.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2530 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 0.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0188 -0.6166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4106 -0.6306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4187 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -1.0416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8353 -0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -1.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 1 0 0 0 1 6 1 0 0 0 0 4 9 2 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 18 1 0 0 0 0 5 10 2 0 0 0 0 16 21 1 1 0 0 0 3 4 1 0 0 0 0 17 22 1 6 0 0 0 10 11 1 0 0 0 0 18 23 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 18 25 1 1 0 0 0 12 13 1 0 0 0 0 23 26 1 1 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 7 1 6 0 0 0 28 29 1 0 0 0 0 12 16 1 0 0 0 0 29 30 1 0 0 0 0 13 14 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 15 17 1 0 0 0 0 30 33 1 0 0 0 0 16 17 1 0 0 0 0 30 34 1 0 0 0 0 1 2 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB03451 > drugbank > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@@H](C)OCCCC(O)(CC)CC > InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 > KLZOTDOJMRMLDX-YBBVPDDNSA-N > C29H48O4 > 460.689 > 460.355260024 > 4 > 81 > -7.502865893818445e-08 > 55.801345493314685 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.69 > 4.355367686666668 > -4.86 > 1 > 0 > 3 > 0 > 14.820067980894645 > 14.24851999140723 > -2.7596614720148134 > 69.92 > 137.5232 > 9 > 1 > 6.32e-03 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 > DB03451 > EXPT01970 > experimental > Lexacalcitol > Lexacalcitol $$$$