449381 -OEChem-07122013123D 44 44 0 1 0 0 0 0 0999 V2000 0.9390 -0.7823 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -0.3075 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -1.9576 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 1.5700 -1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.0698 0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.4813 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.3833 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2769 2.0863 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0339 -0.0897 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5540 1.3596 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -0.7845 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -0.1271 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -1.8443 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.2954 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -2.9656 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -0.9150 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 2.1007 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -2.3565 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -3.5280 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 2.9025 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 1.4132 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 2.0835 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -0.1144 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 1.5846 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 1.7433 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.8635 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -2.2759 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 2.4995 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 3.9812 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 3.9391 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.4640 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.8711 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -2.5851 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.7956 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -2.8627 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -3.1056 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -1.8875 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -2.7611 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -4.3397 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 -3.9286 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 2.8509 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 3.9469 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 2.4984 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -0.8058 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > DB02600 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NENPYTRHICXVCS-YNEHKIRRSA-N/SDF?record_type=3d > CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O > InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 > NENPYTRHICXVCS-YNEHKIRRSA-N > C14H24N2O4 > 284.3514 > 284.173607266 > 5 > 44 > 1.034589081635532 > 30.33328605122536 > 1 > 3 > 0 > 0 > (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid > -1.33 > -1.8378709448790915 > -1.96 > 0 > 0 > 1 > 0 > 14.034249038178782 > 4.185171899639336 > 9.334991063932701 > 101.65 > 74.6857 > 6 > 1 > 3.15e+00 g/l > oseltamivir acid > 0 $$$$