501391 -OEChem-05201910323D 36 36 0 1 0 0 0 0 0999 V2000 1.6178 -0.4864 1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 1.6061 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 3.0560 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -3.2693 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.3238 -0.2995 N 0 0 1 0 0 0 0 0 0 0 0 0 0.6921 -1.1258 -0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8729 -0.4607 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0799 0.9806 -0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7850 1.7757 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3608 1.0566 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -0.9167 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -2.5705 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -0.0892 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.0418 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 0.8092 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -1.1581 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.0174 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.9993 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 1.9530 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.6853 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 1.0809 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -1.9245 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 -0.9923 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -3.1126 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.6221 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -0.5931 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 0.9078 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 -0.1425 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.0764 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 3.5482 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.3776 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -1.0568 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -3.2660 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 0.8227 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 1.8420 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 0.4120 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > DB14872 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQRORFVVSGFNRO-XFWSIPNHSA-N/SDF?record_type=3d > CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO > InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1 > UQRORFVVSGFNRO-XFWSIPNHSA-N > C10H21NO4 > 219.281 > 219.14705816 > 5 > 36 > 23.655484560025048 > 1 > 4 > 0 > 0 > (2R,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol > -1.14 > -1.178796231 > 0.18 > 0 > 1 > 1 > 14.032374880430774 > 12.902158855063018 > 8.49299815256285 > 84.16000000000001 > 55.7427 > 4 > 1 > 3.31e+02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$