5289389 -OEChem-10051720313D 54 56 0 1 0 0 0 0 0999 V2000 2.7581 -1.0734 1.6481 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.3135 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -0.7712 3.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 0.2332 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -2.9937 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.6127 -2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -5.1244 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 3.3761 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -0.8904 0.8517 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9718 -0.1886 -0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.8137 -0.7177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.4489 -0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2682 -0.6192 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 0.4103 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.2882 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.8216 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 0.2545 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -0.2210 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 1.5194 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 0.0385 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5684 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 1.0875 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 0.2312 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.3524 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 0.7547 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 -0.1246 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 2.1205 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 0.3618 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 2.6069 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 3.0858 -2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 1.7275 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -1.5091 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -1.1725 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 0.2967 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 1.2012 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 0.6829 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -0.4224 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 1.2562 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -3.6962 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 1.7113 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -0.9385 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 3.5517 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 0.8503 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -0.7893 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 0.8605 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -5.3492 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9956 -1.1904 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 2.8158 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6769 -0.3228 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 3.6703 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 2.3487 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 2.7886 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 4.0126 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1741 2.1063 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 46 1 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > DB04232 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNGGPLKVDUPXFN-GOSISDBHSA-N/SDF?record_type=3d > [H][C@@]1(CN(CCN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)OCC1=CC=CC=C1)C(=O)NO > InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1 > DNGGPLKVDUPXFN-GOSISDBHSA-N > C20H23N3O7S > 449.478 > 449.125670795 > 6 > 54 > -0.019554613271284528 > 44.744989273025794 > 1 > 2 > 0 > 1 > benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate > 1.27 > 1.166550876333333 > -3.49 > 1 > 0 > 3 > 0 > 16.72826009930758 > 8.700174180209562 > -4.849667460846613 > 125.48000000000002 > 110.4467 > 6 > 1 > 1.45e-01 g/l > biotin > 0 $$$$