3529580 -OEChem-10051722543D 32 31 0 1 0 0 0 0 0999 V2000 -0.9816 -0.6679 -0.4798 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.0115 -0.2001 -1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 1.3323 0.7633 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9537 1.5127 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.1144 1.4439 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.1288 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -0.1909 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.9613 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 0.3474 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -0.5844 0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5623 0.0882 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 0.9745 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 0.9009 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 0.6919 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 0.8870 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -0.3803 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -2.0406 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -0.7884 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 1.3908 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 0.1309 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 -1.1427 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -0.9651 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 0.2717 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 2.0302 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 0.8064 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -0.9877 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -2.1202 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -0.6316 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -2.7973 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -0.3485 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6655 1.3381 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1328 0.8789 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > DB12870 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJQFBVYMGADDTQ-UHFFFAOYSA-N/SDF?record_type=3d > CCCCS(=N)(=O)CCC(N)C(O)=O > InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) > KJQFBVYMGADDTQ-UHFFFAOYSA-N > C8H18N2O3S > 222.3 > 222.103813622 > 5 > 32 > 23.648318254666492 > 1 > 3 > 0 > 0 > 2-amino-4-[butyl(imino)oxo-lambda6-sulfanyl]butanoic acid > -2.86 > -2.9709322137817233 > -2.00 > 0 > 0 > 0 > 2.1815309075584537 > 9.091045525835904 > 104.24 > 54.007400000000004 > 7 > 1 > 2.20e+00 g/l > 2-amino-4-[butyl(imino)oxo-lambda6-sulfanyl]butanoic acid > 0 $$$$