Mrv1718010261720072D 67 71 0 0 1 0 999 V2000 -0.8188 -5.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -4.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -3.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1695 -3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -4.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -3.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -3.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -4.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -2.9779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2793 -3.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -2.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0278 -2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -2.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -4.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -4.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 -4.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -1.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 -2.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -4.2393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5308 -5.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -4.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -5.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -5.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -5.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -6.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -6.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -7.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -6.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -6.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -7.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -7.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -8.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -7.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -7.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -6.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -5.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -4.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -4.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -5.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -3.7538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1073 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -5.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -5.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 39 20 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 39 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 63 60 1 0 0 0 0 63 3 1 0 0 0 0 16 63 1 0 0 0 0 63 64 1 1 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 M END > DBMET01704 > drugbank > [H]O[C@@]1(C#CC([H])([H])O)C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(C([H])=C3[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H] > InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1 > ULLTWLWXPJPTQG-GCNJZUOMSA-N > C29H35NO3 > 445.603 > 445.261693991 > 4 > 68 > 51.5909261164012 > 1 > 2 > 0 > 0 > (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxyprop-1-yn-1-yl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 4.19 > 3.8525164956666664 > -4.92 > 0 > 5 > 0 > 14.357044664307626 > 12.792016124019721 > 4.889631029176965 > 60.77 > 134.35559999999998 > 4 > 1 > 5.37e-03 g/l > (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxyprop-1-yn-1-yl)-11a-methyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one > 0 > DBMET01704 > 17alpha-hydroxymifepristone > TY1DH55PN8 $$$$