smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C(=O)[O-])c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc([O-])cc1C3=O	ZINC000004654696	560198937	/nfs/dbraw/zinc/19/89/37/560198937.db2.gz	OXCNORDLEQIUCT-UHFFFAOYSA-N	-2	0	380.308	2.444	10	10	in-vitro	GECERL
CCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000027530393	206254208	/nfs/dbraw/zinc/25/42/08/206254208.db2.gz	HUBLCIGODYRRQY-WBOGTDJTSA-N	-2	0	381.431	2.214	10	10		GECERL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S	ZINC000016932298	207080229	/nfs/dbraw/zinc/08/02/29/207080229.db2.gz	DQRUCASWAXZSSF-QBQSQJOESA-N	-2	0	396.402	2.114	10	10		GECERL
O=C([O-])CCOc1cccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1	ZINC000016937687	207079901	/nfs/dbraw/zinc/07/99/01/207079901.db2.gz	UELKFLVVLDTGOJ-XFXZXTDPSA-N	-2	0	381.431	2.216	10	10		GECERL
O=C([O-])c1cc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)ccc1OS(=O)(=O)[O-]	ZINC000504245358	534540755	/nfs/dbraw/zinc/54/07/55/534540755.db2.gz	VMGXLRXDXJZSTP-FOCLMDBBSA-N	-3	0	382.306	2.386	10	10		GECERL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000016932307	210198228	/nfs/dbraw/zinc/19/82/28/210198228.db2.gz	CLXSCTBEEZZYGY-PAKSIRSJSA-N	-2	0	396.402	2.114	10	10		GECERL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000016932304	210197779	/nfs/dbraw/zinc/19/77/79/210197779.db2.gz	CLXSCTBEEZZYGY-QBQSQJOESA-N	-2	0	396.402	2.114	10	10		GECERL
O=C([O-])CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1	ZINC000016937658	221373449	/nfs/dbraw/zinc/37/34/49/221373449.db2.gz	OXVGDAIAZRTXJS-XFXZXTDPSA-N	-2	0	381.431	2.216	10	10		GECERL
CCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000027530395	212107737	/nfs/dbraw/zinc/10/77/37/212107737.db2.gz	HUBLCIGODYRRQY-LAPSENCUSA-N	-2	0	381.431	2.214	10	10		GECERL
O=C([O-])c1cc(NN=C2C=CC(=O)C(C(=O)CS(=O)(=O)[O-])=C2)ccc1O	ZINC000504132554	534541520	/nfs/dbraw/zinc/54/15/20/534541520.db2.gz	GRFQCNZEHFGXRP-WUKNDPDISA-N	-2	0	380.334	2.282	10	10		GECERL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S	ZINC000016932302	221373271	/nfs/dbraw/zinc/37/32/71/221373271.db2.gz	DQRUCASWAXZSSF-PAKSIRSJSA-N	-2	0	396.402	2.114	10	10		GECERL
CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000001069832	212213952	/nfs/dbraw/zinc/21/39/52/212213952.db2.gz	COLMXPPNIQTSDI-LFIBNONCSA-N	-2	0	379.372	2.117	10	10		GECERL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc[nH]n3)c2)c1	ZINC000008859975	221061714	/nfs/dbraw/zinc/06/17/14/221061714.db2.gz	ZIWYLPGMTQRJMM-UHFFFAOYSA-N	-2	0	393.406	2.371	10	10		GECERL
O=C([O-])CCCN1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)SC1=S	ZINC000016937371	221374088	/nfs/dbraw/zinc/37/40/88/221374088.db2.gz	RKFBPARPEVVYOC-WQLSENKSSA-N	-2	0	381.431	2.216	10	10		GECERL