11546620 -OEChem-10051721043D 59 61 0 1 0 0 0 0 0999 V2000 -9.7143 2.4206 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0037 3.0650 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 1.0278 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 -1.7587 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -1.0823 2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0943 0.1975 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.5048 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5050 -0.7224 0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5604 0.1025 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6328 1.1975 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -1.1039 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1738 1.4742 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2922 2.5433 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9956 -1.0605 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 0.7136 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3748 -0.3964 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 -1.6850 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4571 2.1414 -0.8120 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9827 -0.3568 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.6454 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -0.9813 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.5246 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 0.3703 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -0.7333 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.7775 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -0.9390 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -1.7364 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 0.1409 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -0.8613 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -1.7789 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 0.0985 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.9035 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8973 -0.2626 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9134 -0.5992 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 0.8806 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 1.3531 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8311 -1.8340 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8022 -1.4802 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2639 1.4173 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9359 1.8348 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9903 2.9415 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9976 3.2733 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.0235 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 0.0857 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -2.2072 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5478 2.2362 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 0.1626 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -2.1367 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 1.3147 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 3.5350 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 2.5471 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 1.8327 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 3.0692 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -2.4545 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 0.8786 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -1.2309 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -2.5320 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 0.8153 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9906 -1.3603 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 59 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 56 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 32 3 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB07536 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FQYBTYFKOHPWQT-VGSWGCGISA-N/SDF?record_type=3d > [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO > InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 > FQYBTYFKOHPWQT-VGSWGCGISA-N > C24H27N3O5 > 437.4883 > 437.195070989 > 6 > 59 > 0.3480218195807314 > 48.15363324690617 > 1 > 4 > 0 > 1 > (2S,3R)-N,3-dihydroxy-2-{[4-(2-{4-[(morpholin-4-yl)methyl]phenyl}ethynyl)phenyl]formamido}butanamide > 1.53 > 1.3943830909314066 > -4.44 > 1 > 1 > 3 > 0 > 14.630398736149639 > 8.703925850647241 > 6.764448354263957 > 111.13000000000001 > 115.61470000000003 > 8 > 1 > 1.59e-02 g/l > biotin > 0 $$$$