448258 -OEChem-10051721113D 57 59 0 0 0 0 0 0 0999 V2000 4.4546 0.6398 -1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.3079 1.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -0.5254 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.2260 -1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -1.4165 0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -1.2147 0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -2.8168 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 -3.1388 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -3.6727 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -3.1020 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -0.3814 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 1.0013 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -0.9042 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.1289 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.2164 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -0.0244 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 -0.4936 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 1.6264 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 1.6452 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.3966 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -1.1932 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.9343 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 2.9532 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 0.4771 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 0.3035 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 0.6944 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 3.5978 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 3.6236 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 3.6629 2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -2.8637 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -4.2125 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -2.6235 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -3.4753 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -3.6052 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -4.7329 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -2.5872 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -4.1734 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -2.7938 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -1.0666 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.1059 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.1375 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -1.9645 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -1.5776 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 1.2122 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -0.5251 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.0166 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 -0.5144 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 0.8618 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 0.6210 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 1.6807 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 4.6175 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 4.2274 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 2.9051 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 4.2754 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 4.7408 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 3.3108 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 3.4945 3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB07929 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JGJACZABNQGPMT-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C > InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26) > JGJACZABNQGPMT-UHFFFAOYSA-N > C23H28N2O4 > 396.4794 > 396.204907394 > 4 > 57 > -0.0009929660652682418 > 43.436677137939725 > 1 > 1 > 0 > 1 > N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide > 3.53 > 4.419643586666667 > -4.59 > 0 > 0 > 3 > 0 > 10.00263410618768 > -3.1120979782227867 > 67.87 > 113.45609999999999 > 4 > 1 > 1.02e-02 g/l > biotin > 0 $$$$