9865587 -OEChem-02092015413D 48 51 0 0 0 0 0 0 0999 V2000 -7.6395 1.2202 -0.0675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.6980 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8382 1.4055 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -0.1398 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.8458 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 2.2607 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -1.9747 -1.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -4.0825 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 -0.1670 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 0.1553 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.1972 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -0.5045 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.4636 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 0.4932 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -0.0188 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 0.4501 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 1.1173 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -1.4190 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 0.7979 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 1.1436 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -2.1220 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 1.1365 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 1.1743 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -3.4633 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 1.1604 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 1.1984 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -3.2903 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 1.1914 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -1.2549 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -0.1842 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 1.2411 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 1.2857 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -0.1128 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 -0.2172 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -1.5966 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.5548 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -0.1594 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 2.5472 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 1.4994 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -0.1093 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -1.6652 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 1.1114 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 1.1790 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6381 2.2613 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -4.0964 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 1.1541 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 1.2219 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -3.7614 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > DB07943 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CATQHDWESBRRQA-UHFFFAOYSA-N/SDF?record_type=3d > OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=CC=NC=N1)C1=CC=C(Cl)C=C1 > InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) > CATQHDWESBRRQA-UHFFFAOYSA-N > C20H20ClN5O2 > 397.858 > 397.130552616 > 5 > 48 > -0.0013900042174794854 > 41.37562773759163 > 1 > 2 > 0 > 1 > 1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one > 2.28 > 1.5859085833333335 > -3.77 > 0 > 0 > 4 > 0 > 13.632907645804478 > 9.850470482023592 > 1.852958497113061 > 95.00000000000001 > 107.28359999999998 > 4 > 1 > 6.68e-02 g/l > mozenavir > 0 $$$$