439524 -OEChem-10051719413D 22 21 0 1 0 0 0 0 0999 V2000 2.1710 -1.4441 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 0.7592 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 1.5429 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 -0.3827 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -0.4731 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 0.1021 -0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4212 -1.0696 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 1.0866 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.1213 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -0.8771 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 0.0095 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -1.5338 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -0.3880 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.5590 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -2.1071 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -1.0841 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 1.6656 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 1.5734 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 1.1430 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 1.9055 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 2.0243 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.5883 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > DB01746 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ROHFNLRQFUQHCH-RXMQYKEDSA-N/SDF?record_type=3d > CC(C)C[C@@H](N)C(O)=O > InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 > ROHFNLRQFUQHCH-RXMQYKEDSA-N > C6H13NO2 > 131.1729 > 131.094628665 > 3 > 22 > -0.0029564011666024514 > 14.245654175557164 > 1 > 2 > 0 > 0 > (2R)-2-amino-4-methylpentanoic acid > -1.82 > -1.5861571715466434 > -0.27 > 0 > 0 > 0 > 0 > 2.787708882185853 > 9.51901425787269 > 63.32 > 34.1709 > 3 > 1 > 6.98e+01 g/l > biotin > 0 $$$$