58893137 -OEChem-02221813273D 66 69 0 1 0 0 0 0 0999 V2000 -0.0769 -2.2144 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -1.7621 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 1.9250 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 1.6147 -1.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 3.3596 -2.7103 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1284 1.6822 -3.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -1.4870 -0.6867 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1880 -2.4404 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 2.4014 -2.5783 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.5009 -0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7902 -3.5628 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -1.2157 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -3.7760 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -2.4510 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -0.2451 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 0.5594 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -1.8566 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -1.5853 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 1.5036 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 0.3607 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.3160 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -2.6045 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -0.1076 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 2.2489 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.1060 2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 0.7882 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -1.1930 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 2.0499 2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -3.9909 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 1.0624 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 1.5745 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 1.2063 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -1.0361 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 2.1226 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 2.6347 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 2.9087 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 3.2364 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.9192 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -4.5030 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 -3.2543 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -0.7353 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -0.5322 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -4.4593 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -4.2556 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -2.0420 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -2.6605 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 -0.4665 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 0.3641 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 1.6817 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.3731 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 2.9901 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 0.9512 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 2.6314 3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -4.3893 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -4.6654 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -4.0049 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 0.4369 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.3743 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -0.3268 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -1.9916 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -0.6912 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 3.2468 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 3.7436 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 3.1764 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 3.8600 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 3.6813 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 32 1 0 0 0 0 3 37 1 0 0 0 0 4 32 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 22 2 0 0 0 0 8 27 1 0 0 0 0 9 34 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 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DBMET01964 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVQDCVUGKJYBTK-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=C(C2=CC(=CC=C2)N(=O)=O)C(C(=O)OC2CCCN(CC3=CC=CC=C3)C2)=C(C)N=C1C > InChI=1S/C28H29N3O6/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/h4-7,9-12,15,23H,8,13-14,16-17H2,1-3H3 > MVQDCVUGKJYBTK-UHFFFAOYSA-N > C28H29N3O6 > 503.555 > 503.205635666 > 6 > 66 > 52.668261657852085 > 1 > 0 > 0 > 0 > 3-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 4.56 > 4.821159382666667 > -5.23 > 1 > 4 > 1 > 7.9539665981353656 > 114.54999999999998 > 139.43849999999995 > 9 > 0 > 2.95e-03 g/l > 3-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 0 $$$$