71315296 -OEChem-01081813463D 63 66 0 1 0 0 0 0 0999 V2000 0.1272 -2.1912 0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -2.2399 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 1.9728 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 2.1667 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 3.6058 1.0542 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7048 2.2656 2.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -1.6765 0.9622 N 0 0 1 0 0 0 0 0 0 0 0 0 4.5234 -2.2311 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 2.7234 1.2746 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2194 -2.6076 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7023 -3.3815 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -1.3786 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -2.4002 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -0.4798 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 -0.0187 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -2.0455 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.6093 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -0.4925 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 0.8823 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.2637 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 -2.5456 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 0.0993 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -0.0652 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 1.3095 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.7589 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -0.9134 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 0.8356 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -4.0075 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 1.2461 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 1.2527 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 1.4984 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 -0.5902 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 2.2272 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 2.2335 -2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 2.7210 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 3.3389 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -3.2545 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -3.7300 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -4.2516 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 -0.4746 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -1.2466 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -2.9188 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -1.7354 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 0.3377 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.6920 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 -1.1964 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 1.2628 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 -0.4344 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 2.0117 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5074 1.1682 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -4.2793 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -4.6014 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -4.2852 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.8472 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 0.8834 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -0.0282 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 -1.5052 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 -0.0089 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 2.6173 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.4843 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.5688 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 3.9995 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 3.4878 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 31 1 0 0 0 0 3 36 1 0 0 0 0 4 31 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 13 1 0 0 0 0 7 14 1 0 0 0 0 8 21 2 0 0 0 0 8 26 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 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DBMET01899 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DFWOMDUVXAUTRY-QFIPXVFZSA-N/SDF?record_type=3d > COC(=O)C1=C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)O[C@H]2CCN(CC3=CC=CC=C3)C2)=C(C)N=C1C > InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3/t22-/m0/s1 > DFWOMDUVXAUTRY-QFIPXVFZSA-N > C27H27N3O6 > 489.528 > 489.189985601 > 7 > 63 > 50.52850717752837 > 1 > 0 > 0 > 0 > 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 4.19 > 4.303796711666667 > -4.98 > 1 > 4 > 1 > 7.275323973811123 > 111.86999999999999 > 133.7897 > 9 > 1 > 5.12e-03 g/l > 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate > 0 $$$$