13390523 -OEChem-02221813253D 55 57 0 1 0 0 0 0 0999 V2000 1.6719 1.4531 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 2.0842 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.8084 -1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -1.1659 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -4.7764 0.5859 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9043 -4.0117 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 1.6828 0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 2.7909 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -3.8991 -0.1208 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0330 1.4384 -0.3701 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3598 0.0513 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.0709 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 1.7903 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 0.3346 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.4453 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5694 1.7624 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 0.5748 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 2.8482 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.7934 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -0.6201 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 1.7113 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 4.1693 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -1.7550 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -0.4740 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -0.5705 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 1.9282 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -2.7438 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -1.4629 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -2.5978 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 -1.9019 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 2.1906 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -0.7140 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -0.1543 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -1.1016 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 0.5669 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 1.1508 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 2.8151 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 0.1767 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 0.3080 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.3859 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 1.9125 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 3.6231 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 4.4137 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 4.1763 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 4.9657 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.8493 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 0.3999 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 2.8608 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 1.1327 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 2.0029 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -1.3486 3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -3.3471 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -2.8345 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 -1.7132 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -1.9879 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DBMET01963 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DKQAXNFZGYGGHH-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OC1CCCNC1 > InChI=1S/C21H25N3O6/c1-12-17(20(25)29-3)19(14-6-4-7-15(10-14)24(27)28)18(13(2)23-12)21(26)30-16-8-5-9-22-11-16/h4,6-7,10,16,19,22-23H,5,8-9,11H2,1-3H3 > DKQAXNFZGYGGHH-UHFFFAOYSA-N > C21H25N3O6 > 415.446 > 415.174335537 > 6 > 55 > 42.42483908148413 > 1 > 2 > 0 > 1 > 3-methyl 5-piperidin-3-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 2.27 > 1.9166554033333338 > -4.35 > 1 > 3 > 1 > 19.46925777255129 > 9.259584058491628 > 122.48 > 112.10029999999996 > 7 > 1 > 1.86e-02 g/l > 3-methyl 5-piperidin-3-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 0 $$$$