9960389 -OEChem-12152013153D 81 84 0 1 0 0 0 0 0999 V2000 3.9201 1.0325 -4.6640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 0.0912 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.4472 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -2.8369 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -2.1288 3.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7125 1.4646 1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2274 -0.0164 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.8630 1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 4.6221 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 -1.1853 -0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -2.3724 -0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6216 -0.4559 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 0.2021 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -0.9389 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 -0.7294 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 -1.8464 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5746 0.5085 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -3.0749 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.2854 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6488 -1.5409 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.0072 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -3.4812 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -2.2200 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 0.4855 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5089 -1.5186 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -0.1420 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.4851 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -4.3365 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -2.0508 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9005 0.5932 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 2.0019 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -2.0520 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.6234 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -1.2664 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.0656 -3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 2.6173 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 2.7775 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 4.0085 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 4.1682 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 4.7838 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 1.4622 2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 6.0475 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 -1.3442 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 1.1279 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 0.4785 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -1.4813 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 -0.0729 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -0.2178 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 -1.6199 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 -2.7662 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -2.1402 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7808 0.1502 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 1.5116 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -1.5112 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -4.2302 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -4.0247 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.6172 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -1.0437 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 0.0930 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.5798 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -3.2132 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -4.7873 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 -4.1091 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -5.0928 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -1.0705 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -2.4060 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 -1.8845 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -3.0964 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 1.6746 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.7156 -4.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 2.3225 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -1.7641 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5881 1.5438 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 4.7713 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 5.8677 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 0.6823 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 1.0696 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 2.3121 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 6.3650 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 6.4215 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 6.4842 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 72 1 0 0 0 0 6 30 1 0 0 0 0 6 73 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 41 1 0 0 0 0 9 38 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 25 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 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 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 17 30 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > DB16215 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HDGUKVZPMPJBFK-LEAFIULHSA-N/SDF?record_type=3d > COC1=CC=CC([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)C(=O)N(CC(C)(C)CO)C3=C2C=C(Cl)C=C3)=C1OC > InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1 > HDGUKVZPMPJBFK-LEAFIULHSA-N > C31H39ClN2O8 > 603.11 > 602.2394939 > 8 > 81 > -0.9981023582094827 > 63.19023840831344 > 1 > 2 > 0 > 0 > 2-(1-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid > 3.20 > 2.8956771906666683 > -4.47 > 1 > -1 > 4 > -1 > 13.646319906903488 > 4.279092509439962 > -1.4142998123391604 > 125.83999999999999 > 156.07779999999994 > 10 > 0 > 2.05e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$