480953 -OEChem-09192214173D 67 71 0 1 0 0 0 0 0999 V2000 2.8594 2.0048 1.2285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 3.8650 1.0122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.1161 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -1.4011 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 0.8015 -1.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7975 0.4510 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 0.5693 -0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -2.6417 1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -3.8029 0.5352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -3.8861 0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 1.7334 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9192 -0.6324 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 1.7166 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 -0.7281 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -0.6119 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0175 0.4974 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.3156 -1.6718 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2851 -1.5697 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -1.5181 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 0.6273 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 0.5362 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -0.4352 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 0.3098 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9863 -0.5769 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.6420 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -0.3290 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 0.7443 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 1.7457 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 0.3559 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 1.7005 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -0.2704 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 2.7751 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 1.3856 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -2.6993 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 2.5950 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -4.5218 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7362 2.5435 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 1.9810 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5571 -0.4825 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4215 -1.6047 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 1.6542 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 2.6685 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -1.4895 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -1.0569 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5206 1.4634 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.5511 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -1.6617 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -2.4803 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.9797 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -1.9479 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -0.6594 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -1.2492 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5831 0.5276 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9154 0.9957 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4099 -0.7184 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6209 -1.5936 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1898 -0.4693 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9439 -0.4838 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 2.3882 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -1.1206 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 -0.5796 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 2.4909 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -1.0156 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 3.7193 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 1.2303 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -1.8745 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -5.5405 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 35 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 34 1 0 0 0 0 9 36 2 0 0 0 0 10 34 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 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 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > DB00251 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLSQLHNBWJLIBQ-ZEQKJWHPSA-N/SDF?record_type=3d > CC(C)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 > InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1 > BLSQLHNBWJLIBQ-ZEQKJWHPSA-N > C26H31Cl2N5O3 > 532.47 > 531.1803953 > 7 > 67 > 0.9625076353883271 > 56.59416123916844 > 0 > 0 > 0 > 0 > 1-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine > 4.58 > 5.374220876333333 > -4.66 > 1 > 1 > 5 > 1 > 8.409370367927888 > 64.88000000000001 > 153.18939999999998 > 8 > 0 > 1.16e-02 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$