3017161 -OEChem-10261720143D 62 64 0 1 0 0 0 0 0999 V2000 -1.0717 -0.3232 1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.1836 3.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.4905 -2.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -0.3531 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 4.8479 -1.2338 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7930 2.9250 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 1.2816 0.7433 N 0 0 1 0 0 0 0 0 0 0 0 0 1.8199 -3.4022 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 3.5936 -1.2048 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8266 -0.6086 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 0.5227 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -1.2733 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 1.0151 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -1.3391 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.3772 2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 0.8440 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -2.6585 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -2.7213 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -0.3141 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -0.5371 2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 2.7127 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.5158 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 1.5662 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -3.4330 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -3.5646 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -0.6855 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 2.9097 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 -1.0318 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.8281 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 2.9602 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 3.6319 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 -2.2632 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -2.0595 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -2.7772 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1438 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 -0.4940 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 0.9802 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 1.7656 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.0822 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -0.2076 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 1.3463 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 3.2838 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 3.0916 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 2.9479 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.9352 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 1.0579 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -3.2308 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -4.5103 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -3.1807 3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -3.3448 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -4.6293 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -3.3965 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 -0.6413 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -0.2874 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 3.5221 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 4.7184 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 -2.8218 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -2.4574 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -3.7354 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 1.1479 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -0.4614 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.2268 -4.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 26 1 0 0 0 0 3 35 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 30 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DBMET01833 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GROZWIBBDLLXKU-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=C(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OCCN(C)CC2=CC=CC=C2)=C(C)N=C1C > InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3 > GROZWIBBDLLXKU-UHFFFAOYSA-N > C26H27N3O6 > 477.517 > 477.189985601 > 6 > 62 > 50.23044648942593 > 1 > 0 > 0 > 0 > 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 4.08 > 4.355594846 > -5.17 > 1 > 3 > 1 > 8.095128665223264 > 111.86999999999999 > 131.22310000000002 > 11 > 1 > 3.24e-03 g/l > 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 0 $$$$