5288011 -OEChem-10051719513D 55 59 0 1 0 0 0 0 0999 V2000 2.3699 -1.1674 2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -3.1189 1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.3045 2.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 0.1226 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2368 -1.1989 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -1.3385 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -0.2222 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.5021 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -1.4226 0.7864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6180 -2.3220 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -0.3022 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.1077 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 0.6652 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -1.6695 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.5042 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 1.8360 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -0.6016 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.9900 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -0.7579 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.8911 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -1.8562 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.2872 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -1.2523 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 3.9285 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 3.1114 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -0.1716 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -1.4928 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -0.4678 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 5.0019 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 4.1846 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -0.3198 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0877 -1.6409 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8845 -1.0544 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 5.1298 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -2.5992 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -3.2702 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -2.3664 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 2.1311 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 1.5478 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -0.7458 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -2.4660 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 0.3224 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -1.4008 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 3.8383 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 2.3939 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 0.4045 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 -1.9555 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 0.5294 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 5.7376 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 4.2860 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 0.1422 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -2.2143 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 5.9657 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -0.1081 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6289 -0.7292 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 48 1 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 33 1 0 0 0 0 5 55 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 29 34 2 0 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > DB02241 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOSWCJDTHOAORT-SANMLTNESA-N/SDF?record_type=3d > OO[C@]1(CC2=CC=C(O)C=C2)N=C2N(C=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C1=O > InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 > HOSWCJDTHOAORT-SANMLTNESA-N > C26H21N3O5 > 455.462 > 455.148120797 > 7 > 55 > -0.014321732037797316 > 46.89061235696448 > 1 > 3 > 0 > 1 > (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one > 3.66 > 4.623203188 > -4.45 > 1 > 0 > 5 > 0 > 9.640307664207887 > 8.948860266340485 > 1.037417762896743 > 114.95000000000002 > 125.51429999999996 > 6 > 1 > 1.60e-02 g/l > tetrahydrofolic acid > 0 $$$$