444306 -OEChem-10051719583D 22 22 0 1 0 0 0 0 0999 V2000 4.9013 0.6429 0.4716 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -1.6127 0.2903 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 1.7060 0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 1.3014 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -0.9585 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -0.5824 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -0.5734 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7679 0.6673 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -1.4811 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 0.8824 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 1.0184 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.1299 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 0.1198 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -0.5041 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -2.0430 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -0.7437 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 1.3760 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -2.4569 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 1.9970 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.8448 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -1.1264 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 2.6468 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 M END > DB02570 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXQYDIIKDPMYMF-QMMMGPOBSA-N/SDF?record_type=3d > [H][C@](S)(CC1=CC=C(I)C=C1)C(O)=O > InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1 > MXQYDIIKDPMYMF-QMMMGPOBSA-N > C9H9IO2S > 308.136 > 307.936793642 > 2 > 22 > -1.0018277942622478 > 24.210255356161355 > 1 > 2 > 0 > 1 > (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid > 3.24 > 3.157254795333333 > -3.84 > 0 > -1 > 1 > -1 > 9.69023197168995 > 3.319614304679082 > 37.3 > 62.94830000000001 > 3 > 1 > 4.48e-02 g/l > biotin > 1 $$$$