62452 -OEChem-02132012463D 41 40 0 0 0 0 0 0 0999 V2000 4.9028 -0.7444 -1.2200 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8723 -0.0911 -0.0075 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0886 0.6456 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.1680 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.2136 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 0.7069 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 0.5867 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -0.3312 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 0.4643 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 -0.4015 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -1.1204 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 0.8054 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 0.3811 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -0.5199 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.2007 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 1.3909 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -0.8729 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -0.7688 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -0.9888 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -0.7333 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 1.2428 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 1.4342 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 1.3308 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 1.1347 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 -1.0893 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -0.8626 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 1.2424 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 0.9799 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -0.8792 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.2092 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 -1.5626 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -0.6162 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -1.9013 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 0.1811 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 1.5393 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 1.2874 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 0.8434 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 1.1910 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8147 -0.9728 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7447 -1.3235 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6848 0.0581 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB02613 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZRKZFNZPJKEWPC-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCCCCC[N+](C)(C)[O-] > InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 > ZRKZFNZPJKEWPC-UHFFFAOYSA-N > C12H27NO > 201.3489 > 201.209264491 > 1 > 41 > 0.0028947331243335418 > 26.883145346676713 > 1 > 0 > 0 > 1 > N,N-dimethyldecanamine oxide > 1.34 > 3.0571052869999997 > -5.48 > 0 > 0 > 0 > 0 > 4.481673061698481 > 23.06 > 63.51259999999999 > 9 > 1 > 6.63e-04 g/l > L-3-phenyllactic acid > 1 $$$$