11987888 -OEChem-10051721233D 56 58 0 0 0 0 0 0 0999 V2000 -5.3392 -0.4607 -0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 -1.3082 1.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 6.0045 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -1.7950 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3760 -2.2925 0.3916 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6531 -3.6518 0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 1.4822 0.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.5665 -0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 0.3581 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -2.4980 0.2825 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5801 1.1664 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 2.7225 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2740 -1.7014 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -0.1142 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 0.4221 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 3.7805 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 1.9245 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.6976 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 0.0711 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8986 -1.1542 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1194 -2.6516 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9007 -2.4356 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 -0.5347 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 1.3591 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 5.1052 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -0.7214 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.5052 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -1.5936 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 0.7863 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 -1.3906 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 0.9895 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -0.0989 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 2.5097 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 3.1039 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 3.9601 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 3.4031 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.9284 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 -1.6976 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0802 -3.1009 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 -2.1364 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4228 -3.4644 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8897 -2.8335 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0182 -1.7687 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -3.2770 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2007 -0.8865 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2660 0.2019 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8115 -0.0073 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 1.9380 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 5.5449 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 4.9676 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 1.1743 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 6.8387 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -2.5939 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 1.6594 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 1.9943 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8634 0.0972 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 52 1 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 16 25 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > DB08590 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEAYRKIZESVQSN-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C(=O)OC1=CC=C2N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=NC2=C1 > InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28) > CEAYRKIZESVQSN-UHFFFAOYSA-N > C22H24N4O6 > 440.4492 > 440.16958452 > 6 > 56 > 1.0563250875690178e-05 > 46.836365062769815 > 1 > 2 > 0 > 1 > 1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate > 3.51 > 3.975954193333334 > -4.46 > 1 > 0 > 3 > 0 > 15.923177629121176 > 12.429992715952018 > 2.1547175234026485 > 136.59 > 117.18499999999999 > 9 > 1 > 1.52e-02 g/l > biotin > 0 $$$$