24894155 -OEChem-10051720543D 42 45 0 1 0 0 0 0 0999 V2000 -5.9355 0.0355 0.9228 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -0.9185 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 1.3247 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 1.2753 1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.3660 0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.7345 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -0.2799 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -0.0800 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 0.4131 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 1.1942 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 1.4296 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -0.7521 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4483 0.2002 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -1.2851 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.7121 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -1.2014 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 0.7635 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -1.4137 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 1.0184 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 0.0014 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -1.0400 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 1.7765 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 1.3511 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -0.9514 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 -0.0341 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 2.4343 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.3370 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 1.1802 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 2.0832 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -1.0682 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 2.0762 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 0.7480 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -0.8650 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -2.3789 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -1.7621 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.1034 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 1.1958 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -2.1553 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 2.6044 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 1.7542 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -1.5474 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -2.4544 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > DB07007 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDFXWCLBONUMNA-CYBMUJFWSA-N/SDF?record_type=3d > [H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1 > InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1 > UDFXWCLBONUMNA-CYBMUJFWSA-N > C17H19N3O2S > 329.417 > 329.119797557 > 5 > 42 > 1.0596516848489488 > 35.31051099477156 > 1 > 2 > 0 > 1 > (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine > 1.77 > 2.003129533 > -4.25 > 0 > 1 > 4 > 1 > 17.21378495414899 > 8.885170869357907 > 68.87 > 90.37640000000002 > 3 > 1 > 1.86e-02 g/l > tetrahydrofolic acid > 0 $$$$