smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CC[C@H]([C@@H](C)C=O)[C@H]1C(=O)[O-] 100779816 571831723 /nfs/dbraw/zinc/83/17/23/571831723.db2.gz RGTMAXSVLBZNEL-XAVMHZPKSA-N -1 0 184.235 1.568 1 30 endogenous,in-man ADEFRM C[C@H](C=O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)[O-] 100779817 571832168 /nfs/dbraw/zinc/83/21/68/571832168.db2.gz RGTMAXSVLBZNEL-BGZDPUMWSA-N -1 0 184.235 1.568 1 30 endogenous,in-man ADEFRM CC[C@H]1SC([O-])=C(C)C1=O 101391698 573863447 /nfs/dbraw/zinc/86/34/47/573863447.db2.gz MIKKIHBNFIGEBB-RXMQYKEDSA-N -1 0 158.222 1.870 1 30 ADEFRM C#CC[C@@]1(C)SC(=O)C(C)=C1[O-] 13588800 166031976 /nfs/dbraw/zinc/03/19/76/166031976.db2.gz XSSMWLARHYHZLA-SECBINFHSA-N -1 0 182.244 1.874 1 30 ADEFRM C#CC[C@]1(C)SC(=O)C(C)=C1[O-] 13588801 166034291 /nfs/dbraw/zinc/03/42/91/166034291.db2.gz XSSMWLARHYHZLA-VIFPVBQESA-N -1 0 182.244 1.874 1 30 ADEFRM C/C(=N/OCCC(=O)[O-])C1CC1 5566161 166054528 /nfs/dbraw/zinc/05/45/28/166054528.db2.gz TVKWPRUURFJJGD-TWGQIWQCSA-N -1 0 171.196 1.264 1 30 ADEFRM C=C1C(=O)[C@@]2(C(=O)[O-])CC[C@@H]1C2(C)C 28393610 166143492 /nfs/dbraw/zinc/14/34/92/166143492.db2.gz BMDHETSUHCDKPH-WRWORJQWSA-N -1 0 194.230 1.633 1 30 ADEFRM C=C1C(=O)[C@]2(C(=O)[O-])CC[C@H]1C2(C)C 28393604 166144345 /nfs/dbraw/zinc/14/43/45/166144345.db2.gz BMDHETSUHCDKPH-HQJQHLMTSA-N -1 0 194.230 1.633 1 30 ADEFRM C=C[C@]1(C)SC(=O)C=C1[O-] 101124268 166221996 /nfs/dbraw/zinc/22/19/96/166221996.db2.gz UVABYLYXKLNBDK-ZETCQYMHSA-N -1 0 156.206 1.646 1 30 ADEFRM CC(=O)C1=C([O-])[C@@H](C)SC1=O 100842466 166236850 /nfs/dbraw/zinc/23/68/50/166236850.db2.gz WVBPLRWJMNAOOS-SCSAIBSYSA-N -1 0 172.205 1.049 1 30 ADEFRM CC(=O)C1=C([O-])[C@H](C)SC1=O 100842468 166237028 /nfs/dbraw/zinc/23/70/28/166237028.db2.gz WVBPLRWJMNAOOS-BYPYZUCNSA-N -1 0 172.205 1.049 1 30 ADEFRM CC(C)(C)c1noc(/C=N/[O-])n1 26276449 166388523 /nfs/dbraw/zinc/38/85/23/166388523.db2.gz XYDYBNLWMYKRBW-XBXARRHUSA-N 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O=C1C=C/C(=N/[O-])C(Cl)=C1 101201127 169366633 /nfs/dbraw/zinc/36/66/33/169366633.db2.gz QICIMORRIZBBMK-VURMDHGXSA-N -1 0 157.556 1.078 1 30 ADEFRM O=C1CCCC(=O)C1=C([O-])C1CC1 26376656 169370221 /nfs/dbraw/zinc/37/02/21/169370221.db2.gz BVEHCPIZMCJGPW-UHFFFAOYSA-N -1 0 180.203 1.531 1 30 ADEFRM O=C1CCCC(=O)C1=C([O-])C1CCC1 40584399 169371065 /nfs/dbraw/zinc/37/10/65/169371065.db2.gz ARAFQKTZOFEVBF-UHFFFAOYSA-N -1 0 194.230 1.921 1 30 ADEFRM O=C1COC([O-])=C1Cc1ccccc1 102909584 169379834 /nfs/dbraw/zinc/37/98/34/169379834.db2.gz FPANUSBEZVQELD-UHFFFAOYSA-N -1 0 190.198 1.598 1 30 ADEFRM CC(C)C([O-])=C1C(=O)CCCC1=O 26376839 171045303 /nfs/dbraw/zinc/04/53/03/171045303.db2.gz GRPCDGRLPHAMEO-UHFFFAOYSA-N -1 0 182.219 1.777 1 30 ADEFRM C=CCCCCN/N=C(\C)C(=O)[O-] 29223583 171047691 /nfs/dbraw/zinc/04/76/91/171047691.db2.gz IDHDJZAAXWYJSA-DHZHZOJOSA-N -1 0 184.239 1.393 1 30 ADEFRM O=C([O-])/C(Cc1ccccc1)=N/O 33940363 171052063 /nfs/dbraw/zinc/05/20/63/171052063.db2.gz PNTMGOUAICFJQK-CSKARUKUSA-N -1 0 179.175 1.144 1 30 in-vitro ADEFRM C=C[C@@]1(C)SC(=O)C=C1[O-] 101453899 171146063 /nfs/dbraw/zinc/14/60/63/171146063.db2.gz UVABYLYXKLNBDK-SSDOTTSWSA-N -1 0 156.206 1.646 1 30 ADEFRM N#CC1(C(=O)[O-])SCCCS1 103171647 171146547 /nfs/dbraw/zinc/14/65/47/171146547.db2.gz WPXWRPNZWCZANN-UHFFFAOYSA-N -1 0 189.261 1.161 1 30 ADEFRM