83213 -OEChem-08172017003D 33 34 0 0 0 0 0 0 0999 V2000 -1.0200 0.3615 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 2.6430 -0.0907 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1955 2.3690 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -1.8657 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -0.4040 0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.6159 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 1.8821 0.0774 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1141 -0.0858 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.6544 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.0102 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 0.4943 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -0.2794 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -2.8740 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -0.6695 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -0.1842 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -1.0898 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 1.1869 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.6242 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 1.6526 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 0.7471 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -0.8991 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.7754 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.8036 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 -0.9126 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 0.0516 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -2.9006 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -3.7657 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -2.9442 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -2.1621 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 1.9286 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -1.3291 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 2.7203 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 1.1096 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > DB15759 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUUCCLJJOWSASK-UHFFFAOYSA-N/SDF?record_type=3d > CC1=NC=C(N1CCOC(=O)C1=CC=CC=C1)[N+]([O-])=O > InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 > CUUCCLJJOWSASK-UHFFFAOYSA-N > C13H13N3O4 > 275.264 > 275.090605911 > 4 > 33 > 0.00018646700360356016 > 27.19809916354648 > 1 > 0 > 0 > 1 > 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate > 1.71 > 2.035989624 > -3.07 > 0 > 0 > 2 > 0 > 3.270682981237365 > 87.26 > 70.03830000000002 > 6 > 1 > 2.36e-01 g/l > unii-71TH42O2CQ > 0 $$$$