68844 -OEChem-10051719313D 44 45 0 1 0 0 0 0 0999 V2000 0.3779 1.9156 0.2123 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.2981 -0.5663 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 -0.3542 -0.7189 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 2.9006 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 2.2729 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 0.2262 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.5548 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -1.7855 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 0.8905 0.8366 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8178 -1.9944 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 0.2080 0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -1.0986 1.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1831 -0.0653 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -0.4696 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 0.8035 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.5523 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.0543 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.5418 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.2049 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -2.6285 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 0.1345 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -3.5866 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -1.0570 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.6889 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -0.5238 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.5330 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 1.0510 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 2.5823 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -2.7130 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -2.0485 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 2.1226 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 2.0520 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -3.1792 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -1.9108 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -0.3749 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.4469 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -4.3930 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -3.0689 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 -4.0421 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 1.2160 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 -0.3620 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -0.9275 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.5517 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.6755 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > DB01194 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HCRKCZRJWPKOAR-JTQLQIEISA-N/SDF?record_type=3d > CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O > InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 > HCRKCZRJWPKOAR-JTQLQIEISA-N > C12H21N3O5S3 > 383.507 > 383.064332867 > 6 > 44 > 0.1762917916459971 > 37.92896024067432 > 1 > 2 > 0 > 0 > (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide > -0.65 > -0.5845048006590163 > -2.73 > 0 > 0 > 2 > 0 > 8.18479838453603 > 6.4971012694040855 > 118.8 > 87.1995 > 7 > 1 > 7.13e-01 g/l > tetrahydrofolic acid > 0 $$$$