4507 -OEChem-10051719283D 46 47 0 1 0 0 0 0 0999 V2000 1.9940 2.0443 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -0.4647 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 3.3819 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 -2.2540 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.4915 -1.2831 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0310 -2.1790 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.5307 -1.9155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -2.6025 -1.4266 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8465 0.5338 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2407 1.7802 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.0166 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -0.5326 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 2.2101 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 0.4739 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -1.0639 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 2.5118 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -0.9777 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 3.3947 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -0.0282 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -1.0637 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -2.0549 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.9687 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.5073 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 2.6624 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -1.3590 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 2.0407 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 0.8422 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 1.8749 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.7038 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.5672 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 4.1331 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 3.0783 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 3.8980 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 0.7713 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.8712 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -0.3605 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -2.3205 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -3.2775 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 3.7372 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 2.5058 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.7602 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -1.9646 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 -1.9971 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 2.4894 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 0.9619 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 2.1738 -0.4843 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 20 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > DB01054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PVHUJELLJLJGLN-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC > InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 > PVHUJELLJLJGLN-UHFFFAOYSA-N > C18H20N2O6 > 360.3612 > 360.132136382 > 5 > 46 > -1.0739858588312964e-10 > 36.19338626799657 > 1 > 1 > 0 > 1 > 3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 3.21 > 2.1723022363333335 > -4.41 > 0 > 0 > 2 > 0 > 16.969001436906364 > -6.642292572049676 > 107.77 > 95.9091 > 7 > 1 > 1.42e-02 g/l > biotin > 0 $$$$