656668 -OEChem-10051722063D 68 71 0 1 0 0 0 0 0999 V2000 -0.5289 -2.0859 0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.7944 2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 2.0849 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.8919 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.7664 -4.9842 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3548 -0.8253 -3.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 -1.3006 -0.1883 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6368 -2.2079 0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 0.2204 -3.9438 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9384 -2.2583 0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3299 -3.6173 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -1.1181 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -3.7612 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -2.5739 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -0.1812 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.1537 0.9859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 -1.2513 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -1.3335 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 1.0485 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 0.1587 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -2.3508 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 0.7879 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.9949 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 1.2637 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 1.9726 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -3.7728 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 0.2146 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 1.9503 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.4744 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -1.0975 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.4030 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 3.1119 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 0.8037 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 2.5396 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 3.3271 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 1.9662 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 3.3854 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -2.2572 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -4.4215 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -3.7262 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -0.1928 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -1.0448 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -4.6924 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -3.8339 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -2.5861 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 -2.7023 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 0.0472 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 -0.4414 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 0.7279 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -3.0525 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.5506 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 1.8304 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -4.2309 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -3.8608 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -4.3632 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -0.6917 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.4081 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 -1.7810 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -0.1439 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -1.4894 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 2.5704 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 3.8331 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 3.4438 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 4.2145 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 2.4524 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 3.3247 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 4.0649 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 3.7676 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 29 1 0 0 0 0 3 37 1 0 0 0 0 4 29 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 51 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 33 1 0 0 0 0 27 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DB09231 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZVNQOLPLYWLHQ-ZEQKJWHPSA-N/SDF?record_type=3d > COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1 > InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 > QZVNQOLPLYWLHQ-ZEQKJWHPSA-N > C28H31N3O6 > 505.571 > 505.22128573 > 6 > 68 > 53.52669330817152 > 1 > 1 > 0 > 0 > 3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 4.28 > 4.024176458000001 > -5.32 > 1 > 4 > 1 > 19.466365549373975 > 7.885497723231998 > 111.00999999999999 > 141.00339999999997 > 9 > 0 > 2.43e-03 g/l > benidipino > 0 $$$$