65918 -OEChem-10051722063D 74 78 0 1 0 0 0 0 0999 V2000 7.0422 4.3644 0.4687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -2.8359 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -4.3909 -0.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.6515 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -2.6971 -1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 1.8717 -1.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 3.4112 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 2.7620 0.9222 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2953 1.9951 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -0.6537 -0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 -0.3853 2.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 2.2069 1.1565 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4330 -3.0925 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -2.0395 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -3.0462 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.6411 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -1.6476 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -3.9817 0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3941 -5.0761 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -3.6768 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 0.5347 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 1.2110 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 1.0427 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 0.1259 -0.5191 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2478 -1.2016 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.2612 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 2.3955 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 2.2272 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 1.0800 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -1.3940 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.7933 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.9034 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 0.8053 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.6399 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 1.1871 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 1.0192 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 2.2748 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 1.6957 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 1.8063 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 1.6386 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 2.0322 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 2.9284 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.0152 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -2.3163 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -3.3777 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -3.7504 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -0.2983 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 0.0471 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -1.3920 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -1.6789 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -4.2070 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -5.5174 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -5.8770 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.3405 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -4.5749 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 0.8244 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.5579 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.1254 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 2.9106 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 2.6142 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -0.5560 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 -2.8953 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -3.5160 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -2.4821 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 1.0060 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 0.7181 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 2.0903 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1014 2.5429 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 1.1271 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.8133 -3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 2.5104 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 2.4788 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 3.5595 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 3.5219 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 26 2 0 0 0 0 6 37 1 0 0 0 0 6 42 1 0 0 0 0 7 37 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 11 61 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 27 32 2 0 0 0 0 27 59 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 29 37 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 38 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 39 1 0 0 0 0 35 65 1 0 0 0 0 36 40 2 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M CHG 2 8 -1 12 1 M END > DB09233 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CNIJVNPIIHWRRP-UHFFFAOYSA-N/SDF?record_type=3d > [H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCC2COC3(CCN(CC3)C3=CC=C(Cl)C=C3)O2)=C1C)C(=O)OC > InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3 > CNIJVNPIIHWRRP-UHFFFAOYSA-N > C30H32ClN3O8 > 598.05 > 597.1877927 > 8 > 74 > 60.77591345914669 > 0 > 1 > 0 > 0 > 3-[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-2-yl]methyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 4.72 > 5.052861138333334 > -5.18 > 1 > 5 > 0 > 19.46753069661843 > 3.68663898975635 > 129.47 > 156.05089999999998 > 9 > 0 > 3.97e-03 g/l > 3-[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-2-yl]methyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 0 $$$$