6006216 -OEChem-10051721183D 37 38 0 0 0 0 0 0 0999 V2000 -0.5256 0.2581 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 -1.6478 -1.7403 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4703 0.3807 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 0.3937 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -1.6594 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.4623 -1.4346 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1194 0.4181 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 0.8405 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.0234 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -0.4945 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -0.6019 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 0.2311 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -0.1537 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.8213 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -1.8882 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2004 1.2610 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.4422 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 1.6177 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 0.2641 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 2.3240 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 1.6472 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4971 -0.4415 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -0.3973 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 1.2621 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 1.6777 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0118 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.1132 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -2.6489 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -2.7724 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 2.1102 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 0.4378 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6327 1.5594 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -1.5205 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 2.1816 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 3.4010 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 2.2362 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3982 -0.0918 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > DB08302 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRHZCQDCMUWUKV-RAXLEYEMSA-N/SDF?record_type=3d > CCC\C(=C\C1=CC=C(O1)C1=CC(=CC=C1)C(O)=O)[N+]([O-])=O > InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10- > IRHZCQDCMUWUKV-RAXLEYEMSA-N > C16H15NO5 > 301.294 > 301.095022595 > 4 > 37 > -0.9991167715776492 > 31.156745308331693 > 1 > 1 > 0 > 1 > 3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid > 3.27 > 3.4611344846666663 > -4.19 > 0 > -1 > 2 > -1 > 3.946456796285064 > -2.9179573544147233 > 93.58 > 80.64900000000003 > 6 > 1 > 1.95e-02 g/l > tetrahydrofolic acid > 0 $$$$