443869 -OEChem-10051722053D 65 68 0 1 0 0 0 0 0999 V2000 0.2510 1.9851 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 3.3915 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -0.6231 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 -2.3219 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -3.6332 0.8607 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5349 -2.4403 2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 2.0453 -0.1857 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2732 1.2460 2.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.7713 1.1143 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2885 2.6670 -1.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8487 3.7937 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 1.7170 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 3.5017 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 1.5513 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.4513 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9487 1.6565 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 2.4624 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.0938 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.1767 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 1.9805 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -0.5827 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2271 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.2798 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -0.8831 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.1083 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.1909 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.9350 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 -1.1860 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -0.3470 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -1.6300 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -2.2333 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -2.1515 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -1.8955 -2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.6069 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -2.5038 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -1.4869 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 3.0454 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 4.7739 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 3.7973 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.9304 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.6689 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 3.9935 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 3.8543 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 1.7301 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 2.1041 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 0.8335 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 1.5157 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 0.4708 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.6068 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 3.7988 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 3.6904 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 2.7155 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.9096 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.4700 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 0.4576 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -1.0283 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -0.8927 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -1.9210 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -2.9939 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.1689 -3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -3.6582 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -3.2467 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -2.3434 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7257 -1.8204 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 -0.9205 -3.1898 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 28 1 0 0 0 0 3 36 1 0 0 0 0 4 28 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 20 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 32 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 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 48 1 0 0 0 0 24 31 2 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 26 32 1 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > DB09227 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXMOONUMYLCFJD-DHLKQENFSA-N/SDF?record_type=3d > COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1 > InChI=1S/C27H29N3O6/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/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 > VXMOONUMYLCFJD-DHLKQENFSA-N > C27H29N3O6 > 491.544 > 491.205635666 > 6 > 65 > 51.02808281067383 > 1 > 1 > 0 > 0 > 3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > 4.12 > 3.5068137870000005 > -5.09 > 1 > 4 > 1 > 19.466343335737914 > 7.90781957047579 > 111.00999999999999 > 136.35879999999997 > 9 > 1 > 4.00e-03 g/l > cyress > 0 $$$$