67335295 -OEChem-10051722403D 60 64 0 1 0 0 0 0 0999 V2000 -0.3515 2.4210 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6396 -3.1816 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 0.5714 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -1.7316 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -5.7541 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -0.3442 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -3.7167 0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 -0.5049 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -1.7479 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3533 0.1719 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -2.4323 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 1.6450 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 0.6574 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.9276 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 -3.9134 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -2.3599 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 2.6719 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -4.5549 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 3.2167 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -0.8491 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -1.6521 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 0.6688 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 3.9873 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -2.8677 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -2.0831 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 4.2569 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 1.3675 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 3.3740 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 2.6738 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 2.1696 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 1.2185 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 2.8227 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.8717 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -1.8739 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -0.1318 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.1646 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -2.3161 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -1.9861 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -4.4186 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 -4.0750 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -4.1486 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 3.4219 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7713 -0.0198 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6227 -1.0495 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -1.8927 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -1.4388 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 1.4023 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 0.4185 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 4.8411 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -1.8916 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4347 -2.3758 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 -3.7384 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -2.7037 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 5.2877 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.8518 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 4.1554 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 2.2932 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 0.5957 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 3.4425 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 1.7471 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 23 2 0 0 0 0 19 26 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > DB12101 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IXZOHGPZAQLIBH-NRFANRHFSA-N/SDF?record_type=3d > O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)[C@H]1CCC(=O)NC1=O > InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 > IXZOHGPZAQLIBH-NRFANRHFSA-N > C25H27N3O5 > 449.507 > 449.195070981 > 6 > 60 > 47.732207885080115 > 1 > 1 > 0 > 1 > (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione > 2.07 > 1.410771962000001 > -3.81 > 1 > 5 > 1 > 14.032631270299536 > 11.611529344334407 > 6.910951871253253 > 88.18 > 122.29069999999996 > 6 > 1 > 7.02e-02 g/l > (3S)-3-(4-{[4-(morpholin-4-ylmethyl)phenyl]methoxy}-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione > 0 $$$$