180559 -OEChem-09301815073D 41 41 0 1 0 0 0 0 0999 V2000 -1.3678 -1.7113 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -2.2048 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 1.7573 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 1.2468 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 1.2503 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 0.1499 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -1.1853 0.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1331 2.4936 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -1.5716 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 3.6247 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 2.3323 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -1.4134 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.8044 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -1.6085 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -0.9165 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -1.3031 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -0.6110 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -0.4783 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 0.9533 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.0049 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 0.3527 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -1.1523 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 2.7452 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 1.3467 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -0.8130 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -2.5435 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 3.7420 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 4.5770 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 3.4438 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 3.3131 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 1.8702 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 1.7521 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 -1.9671 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -2.0237 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -0.7624 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -1.4628 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -0.2208 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -0.6536 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -1.1518 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 2.1721 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 0.5687 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > DB06987 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/METKIMKYRPQLGS-GFCCVEGCSA-N/SDF?record_type=3d > CC(C)NC[C@@H](O)COC1=CC=C(CC(N)=O)C=C1 > InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 > METKIMKYRPQLGS-GFCCVEGCSA-N > C14H22N2O3 > 266.3361 > 266.16304258 > 4 > 41 > 29.989923360847094 > 1 > 3 > 0 > 1 > 2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide > 0.57 > 0.4250248483333329 > -2.79 > 0 > 1 > 1 > 15.950096479624765 > 14.078504032517472 > 9.666166243081456 > 84.58000000000001 > 73.5053 > 8 > 1 > 4.29e-01 g/l > (+)-atenolol > 0 $$$$