5145950 -OEChem-10112214233D 73 75 0 0 0 0 0 0 0999 V2000 -5.5967 -4.4168 1.3410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -1.8753 1.6536 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -0.0890 -2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 0.8376 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -2.3390 2.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 -1.1956 2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 2.3610 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 5.8386 -0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -0.9876 -1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -0.9132 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 -2.0154 3.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.3235 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -0.5179 -3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -2.3642 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 0.0666 -2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -1.7183 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -1.9863 -3.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -0.4198 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -2.4019 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -1.5099 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 -1.2097 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.4140 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 -0.3820 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -2.6557 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -3.2691 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 -0.5919 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -2.8652 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 -1.8334 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.5833 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.4669 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 3.7579 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.9974 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 2.8189 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 4.5790 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 4.1097 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 3.2533 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 6.6243 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.6131 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -1.1584 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 0.2982 -3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -2.8688 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -3.1391 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 0.5807 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 0.8204 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -1.0507 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -2.5278 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.8615 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -1.2874 -3.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 0.1117 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 0.3202 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -3.1389 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -2.8729 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -1.9806 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 -2.2822 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -0.2646 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -3.4633 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8734 -3.9272 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -3.8083 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 -2.9159 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 0.2005 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 2.1936 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 0.9348 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -1.2570 3.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -2.9099 3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 4.1289 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.9906 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 4.7451 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 2.7260 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 4.1442 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 3.4992 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 7.5945 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 6.1840 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 6.8218 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 55 1 0 0 0 0 11 28 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > DB17050 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKVIWGRFRKLFIO-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(OC)=CC(COC2=CC(N)=C(Cl)C=C2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)=C1 > InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3 > BKVIWGRFRKLFIO-UHFFFAOYSA-N > C26H36ClN3O6S > 554.1 > 553.2013348 > 8 > 73 > 0.8580547064598077 > 59.500945770273496 > 0 > 2 > 0 > 0 > N-{2-[4-(3-{4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl}-3-oxopropyl)piperidin-1-yl]ethyl}methanesulfonamide > 3.53 > 2.1941689566666662 > -5.08 > 1 > 1 > 3 > 1 > 16.826286194057452 > 11.348629603930428 > 7.781548409566962 > 120.19 > 145.86519999999996 > 12 > 0 > 4.60e-03 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 $$$$