59484911 -OEChem-02042117413D 66 70 0 0 0 0 0 0 0999 V2000 7.8870 1.2039 -1.7351 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7077 -1.7311 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 -0.8660 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 0.5973 -0.5508 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0863 -1.2879 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -3.6409 0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -0.2165 -0.7383 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 0.7146 -0.7474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 2.9189 1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -0.2642 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 1.2010 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 -1.0011 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 1.3118 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -0.8545 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 -0.3635 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 0.6698 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -2.0225 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.0379 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -3.3188 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -2.5920 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -2.8973 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 -2.3427 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -2.0470 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -1.4332 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -4.0434 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -3.4889 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -4.3390 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2812 -0.0414 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 1.8227 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 2.8430 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 2.1646 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 1.2461 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 2.5343 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 4.1094 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 3.4918 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 5.0668 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 4.7582 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 3.1756 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -0.7538 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 1.7022 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 1.7284 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -0.6092 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -2.0682 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9619 0.8611 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 2.3588 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 -1.3121 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 -1.3099 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 0.1035 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.1637 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9961 1.7266 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 0.1878 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 0.1526 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 0.0220 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -4.1628 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.1617 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -1.1563 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -1.9480 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -4.7208 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 -3.7304 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 -5.2297 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 3.1122 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4024 1.4165 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 1.5459 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 4.3633 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 6.0522 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 5.5151 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 28 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 29 2 0 0 0 0 9 38 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > DBMET03251 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IJWTZDCIPHTRAS-UHFFFAOYSA-N/SDF?record_type=3d > C[N+]1([O-])CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1 > InChI=1S/C29H28N6O3/c1-35(37)12-10-21(11-13-35)20-38-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-34-28(36)9-8-27(33-34)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 > IJWTZDCIPHTRAS-UHFFFAOYSA-N > C29H28N6O3 > 508.582 > 508.222288786 > 7 > 66 > 0.0017983862802381592 > 55.15946727272635 > 1 > 0 > 0 > 0 > 4-({[2-(3-{[3-(3-cyanophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}phenyl)pyrimidin-5-yl]oxy}methyl)-1-methylpiperidin-1-ium-1-olate > 3.4327725640000013 > 1 > 0 > 5 > 0 > 4.2910108700812915 > 114.53 > 156.7869 > 7 > 0 > disodium dexamethasone phosphate(2-) > 0 $$$$