478379 -OEChem-10051721213D 69 71 0 1 0 0 0 0 0999 V2000 -2.4891 0.2569 2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 0.6531 -2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 0.6079 -1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8834 2.2251 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -0.1426 1.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 0.1464 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 2.2698 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 2.0323 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 0.3558 0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4227 -0.9810 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.1177 0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9163 -0.8789 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -1.4745 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 0.6855 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -1.6566 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -1.1911 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.6210 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -2.7080 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -0.0102 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 3.0649 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 0.1138 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 3.2680 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 1.0437 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.8012 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 1.0928 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 3.0606 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -2.7131 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -1.7526 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -4.0163 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 -2.7681 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -3.2759 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -2.8023 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 1.1900 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 0.9756 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -1.4160 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -1.6933 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.1041 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.5874 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 -1.4852 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 1.2421 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -0.0131 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 1.2132 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.6738 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -2.6184 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 0.7324 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 3.6478 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 3.4991 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 0.0017 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 4.3400 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 2.7765 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 0.9042 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.9894 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 3.3358 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 1.7332 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 2.8122 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 4.1136 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.5852 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -3.0989 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -1.3838 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -4.1827 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -4.8707 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -3.9976 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 -2.7404 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 -1.9430 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -3.6936 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -4.0912 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -3.2507 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 2.6127 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1755 1.5684 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 25 2 0 0 0 0 3 33 2 0 0 0 0 4 8 1 0 0 0 0 4 69 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 33 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 34 1 0 0 0 0 10 12 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 11 21 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 33 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > DB08489 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GCBPAPVOMPJQHK-NQIIRXRSSA-N/SDF?record_type=3d > [H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1 > InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1 > GCBPAPVOMPJQHK-NQIIRXRSSA-N > C25H36N4O4 > 456.5777 > 456.27365566 > 4 > 69 > -0.012451426401409654 > 50.07337759374333 > 1 > 4 > 0 > 1 > (2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]butanediamide > 2.93 > 2.6644490739999998 > -4.52 > 1 > 0 > 3 > 0 > 12.90591918642537 > 8.899384089106581 > -1.1638233951336205 > 112.46000000000001 > 126.8104 > 6 > 1 > 1.39e-02 g/l > biotin > 0 $$$$