6323244 -OEChem-12072113123D 51 51 0 1 0 0 0 0 0999 V2000 0.3541 0.5925 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 1.5071 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 1.6817 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 1.4411 -1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -0.2902 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -0.3779 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -1.6383 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 0.8246 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 0.9554 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6024 -1.5617 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 0.8971 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 -0.4469 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 0.8704 0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1265 -0.1978 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -0.3016 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3554 -1.3553 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 -1.4731 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 1.0617 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -0.1485 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -2.0403 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.0606 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -1.1541 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -0.7161 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -1.9560 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 -2.4098 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 1.8075 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0024 0.6611 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 1.7047 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 -2.5214 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 -1.3895 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 1.2121 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0919 1.6592 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 -0.3766 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -0.6930 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.8552 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 0.0084 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.1857 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.6030 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -1.1028 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -2.3346 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 1.6856 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 2.3031 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -2.1838 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 1.3031 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -0.3880 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 0.4726 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.4025 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -2.2379 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -1.3512 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -2.9872 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 2.3855 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 44 1 0 0 0 0 2 18 1 0 0 0 0 2 51 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > DB07542 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/INCRGCAIRMMQQJ-ILXRZTDVSA-N/SDF?record_type=3d > [H]N([H])[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC(C)C)C(O)=O > InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1 > INCRGCAIRMMQQJ-ILXRZTDVSA-N > C16H31NO3 > 285.4222 > 285.230393863 > 4 > 51 > 0.0057850512756606465 > 33.72485303365497 > 1 > 3 > 0 > 1 > (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid > 0.27 > 0.7436271331423152 > -3.16 > 0 > 0 > 1 > 0 > 14.609933609461429 > 4.555470882765244 > 9.874572453286074 > 83.55 > 79.83859999999999 > 8 > 1 > 1.98e-01 g/l > formic acid > 0 $$$$