456557 -OEChem-10051722553D 60 62 0 1 0 0 0 0 0999 V2000 2.9556 -0.5116 -1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -3.3733 -1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -2.9831 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 1.6693 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 1.9097 -1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 0.9269 2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -1.9362 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -0.9671 -1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 2.8317 1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7354 0.9342 -2.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1047 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -0.4183 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 -0.7410 3.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 0.9242 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 -0.3297 -0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -1.0375 -1.0723 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0198 -2.2513 -0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3542 -1.8610 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0143 -1.1246 -0.7687 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9638 0.0611 -0.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2183 -0.6119 1.6635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7955 1.2931 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 0.1583 1.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8793 0.0622 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 -0.1166 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.8932 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -0.5129 1.2944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4290 1.6375 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 1.8788 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 -0.1117 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 1.9387 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 0.4460 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0186 0.8030 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 0.0300 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 0.5943 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -1.3147 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -2.5203 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -1.2317 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 -1.8280 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 0.3964 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -1.0718 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -3.5670 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.6274 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.1450 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -3.4694 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 0.8701 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 -0.2847 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 2.1652 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 2.1621 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 1.7382 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -1.2388 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -1.3162 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 0.9353 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 2.6411 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.4703 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 -2.3190 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2040 0.6064 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9478 1.2428 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -0.1551 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5045 1.3120 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 25 2 0 0 0 0 9 31 2 0 0 0 0 10 35 1 0 0 0 0 10 60 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 12 41 1 0 0 0 0 13 21 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 25 1 0 0 0 0 14 31 1 0 0 0 0 14 53 1 0 0 0 0 15 30 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 26 29 2 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 M END > DB12939 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WWJFFVUVFNBJTN-VHDFTHOZSA-N/SDF?record_type=3d > C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O)[C@H](O)C1=CC=C(O)C=N1 > InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 > WWJFFVUVFNBJTN-VHDFTHOZSA-N > C20H25N5O10 > 495.445 > 495.160142025 > 12 > 60 > 46.27074907662167 > 0 > 8 > 0 > 0 > (2S)-2-[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid > -1.21 > -5.649640293748052 > -2.04 > 1 > 3 > 0 > 8.762563337801057 > 2.6059540645366353 > 7.7681436275681355 > 244.86999999999998 > 111.83559999999997 > 8 > 0 > 4.47e+00 g/l > nikkomycin > 0 $$$$