smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1ccc2c1=CC(=O)C(=O)C=2 199067177 RYECUDJBHMSWSI-UHFFFAOYSA-N 161.160 -1.262 10 20 AACD [N-]=[N+]=NC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O 306819031 FPNYNARZVKFPAC-FCAWWPLPSA-N 175.144 -1.264 10 20 AACD O=C1O[C@@H](CO)[C@@H](O)C(=O)C1=O 2386341086 DQPMCZRJCKWPGL-STHAYSLISA-N 174.108 -2.597 10 20 AACD OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=S 165674727 ABXYOVCSAGTJAC-FSIIMWSLSA-N 196.224 -2.578 10 20 AACD O=C1C=c2cc[nH]c2=CC1=O 1530228 IGGVVGHJSQSLFO-UHFFFAOYSA-N 147.133 -1.273 10 20 AACD endogenous,in-man O=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O 100068495 SHFQRUVRUBHHRE-CJPQEGFPSA-N 160.125 -2.389 10 20 AACD in-vitro O=C(O)C(=O)C(=O)[C@H](O)[C@@H](O)CO 30725382 GJQWCDSAOUMKSE-STHAYSLISA-N 192.123 -3.077 10 20 AACD endogenous,in-man CN1NC(=O)CC1=O 116901140 JTPISCWESNJUEM-UHFFFAOYSA-N 114.104 -1.120 10 20 AACD [N-]=[N+]=NC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O 199511065 FPNYNARZVKFPAC-TXICZTDVSA-N 175.144 -1.264 10 20 AACD