5282138 -OEChem-10051722063D 64 66 0 1 0 0 0 0 0999 V2000 3.4697 -1.7126 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 2.7807 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.7546 2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 3.6472 1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -4.0217 -0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -3.0874 -0.2628 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0909 -2.1332 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 2.5358 -0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -2.2940 0.4160 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7561 1.0093 0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2212 0.5593 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.4348 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.0512 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.3168 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 3.1138 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -0.6675 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.6974 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -0.1056 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 3.0350 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 0.9512 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 4.4934 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5563 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.9943 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -1.7195 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -3.0105 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 3.3053 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -4.0366 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 2.2781 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 1.7327 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 0.7090 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -4.9515 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 0.5412 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.0679 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -0.4287 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 -1.0376 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -1.2179 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 1.0142 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 3.0737 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -0.5239 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4466 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 0.9123 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 1.7001 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.0217 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 5.1770 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 4.9164 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 4.4690 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -1.1219 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.4029 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -3.2328 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -3.0229 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 3.5361 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 4.2458 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -3.7833 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -5.0338 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.9806 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 2.0414 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -4.9008 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -4.6983 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -5.9694 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 1.1456 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 0.0592 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7019 -0.5669 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 -1.6528 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 -1.9726 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > DB09232 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJEBULYHNRNJTE-DHZHZOJOSA-N/SDF?record_type=3d > COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1 > InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ > KJEBULYHNRNJTE-DHZHZOJOSA-N > C27H28N2O7 > 492.528 > 492.18965125 > 6 > 64 > 51.96826644208423 > 1 > 1 > 0 > 0 > 3-(2-methoxyethyl) 5-(2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 4.39 > 4.102907564000001 > -5.94 > 1 > 3 > 0 > 19.463590575068523 > -4.115727177814965 > 117.00000000000003 > 137.13519999999997 > 12 > 1 > 5.66e-04 g/l > atelec > 0 $$$$