72172 -OEChem-12201913493D 46 46 0 1 0 0 0 0 0999 V2000 -0.9001 1.7021 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 1.3162 1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 1.8222 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 0.8446 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.0047 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.8976 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -1.6713 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -2.8755 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.2740 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9145 1.6078 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4702 0.9337 0.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4448 1.8130 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.7779 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.9355 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -2.8438 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.5221 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 0.8265 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -0.1327 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 0.0179 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -1.3247 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -1.1741 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 -1.8453 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.8467 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -1.6698 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -3.7838 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -0.2394 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.9953 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -0.0707 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 2.4760 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.3436 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -0.3202 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.9357 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -2.0963 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -3.8568 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.1831 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -2.5681 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.8456 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.7451 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 3.3749 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.1867 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 0.2636 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 0.5351 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.8478 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -1.5785 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 2.5233 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -2.7733 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 M END > DB03424 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGGGPCQERPFHOB-RDBSUJKOSA-N/SDF?record_type=3d > CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(O)=O > InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 > VGGGPCQERPFHOB-RDBSUJKOSA-N > C16H24N2O4 > 308.3728 > 308.173607266 > 5 > 46 > -0.04184137751253092 > 33.09312195839324 > 1 > 4 > 0 > 0 > (2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid > -1.20 > -1.099575746176378 > -2.38 > 0 > 0 > 1 > 0 > 12.53306742457628 > 3.7260025446236833 > 8.348521266845225 > 112.64999999999999 > 82.04980000000002 > 8 > 1 > 1.29e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$