446871 -OEChem-10051720033D 45 48 0 1 0 0 0 0 0999 V2000 1.6953 0.1825 -1.3414 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 1.2797 -1.0900 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -3.2238 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -0.8938 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -0.7679 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 -2.8373 1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 2.6953 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9639 0.6360 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 2.6879 -1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 4.4156 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 2.9324 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.0378 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 0.3945 -1.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -1.9866 -1.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8101 -2.0877 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -1.3932 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -3.5032 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -4.1018 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -1.1001 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -1.2912 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -0.0303 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -0.1301 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 0.1317 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 0.9437 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -1.7165 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.2867 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 1.3827 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.1423 3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 0.9684 2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 2.2850 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 3.2345 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -2.2170 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -4.1163 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -3.5126 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -4.2708 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -5.0647 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -1.6206 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.1437 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 0.8985 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -0.9211 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 2.0168 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -0.1648 4.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 1.2852 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -1.1045 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 5.0537 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 25 1 0 0 0 0 5 44 1 0 0 0 0 6 25 2 0 0 0 0 9 30 2 0 0 0 0 10 31 1 0 0 0 0 10 45 1 0 0 0 0 11 31 2 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 12 39 1 0 0 0 0 13 22 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02827 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDYIGSPVMWSFEZ-JTQLQIEISA-N/SDF?record_type=3d > [H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O > InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1 > MDYIGSPVMWSFEZ-JTQLQIEISA-N > C18H14N2O9S2 > 466.442 > 466.014071436 > 9 > 45 > -1.9994798657005732 > 43.09342633505492 > 1 > 3 > 0 > 1 > (7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1lambda6,2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid > 0.81 > 2.2900596576666663 > -4.31 > 1 > -2 > 4 > -2 > 3.7413950477844136 > 1.8820362243305857 > -1.3291893864632203 > 168.66 > 106.067 > 6 > 1 > 2.26e-02 g/l > biotin > 0 $$$$