smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000252595778	569193101	/nfs/dbraw/zinc/19/31/01/569193101.db2.gz	CDMICGRXOKMQRL-KSHCERBMSA-N	-2	0	442.449	3.091	50	30		IGEARL
O=C([O-])CCC(=O)Nc1ccc(C#C/C=C/c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1	ZINC000009720847	569563345	/nfs/dbraw/zinc/56/33/45/569563345.db2.gz	HHYCOBOUJVFDIG-HNQUOIGGSA-N	-2	0	434.448	3.358	50	30		IGEARL
O=C([O-])CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000097944893	556823171	/nfs/dbraw/zinc/82/31/71/556823171.db2.gz	WRCYUMJBOHRCEH-UHFFFAOYSA-N	-2	0	435.136	3.316	50	30		IGEARL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000002155726	555750163	/nfs/dbraw/zinc/75/01/63/555750163.db2.gz	CDMICGRXOKMQRL-NAXWDIBWSA-N	-2	0	442.449	3.091	50	30		IGEARL
CCOC(=O)[N-]C([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000100228855	557373062	/nfs/dbraw/zinc/37/30/62/557373062.db2.gz	RFLUAJXUVGFEJT-UHFFFAOYSA-N	-2	0	432.161	3.410	50	30		IGEARL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1C#N	ZINC000016361730	568878736	/nfs/dbraw/zinc/87/87/36/568878736.db2.gz	VKWULMGARNJBDR-NTMALXAHSA-N	-2	0	434.408	3.403	50	30		IGEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C([N-]C(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000008398847	556165121	/nfs/dbraw/zinc/16/51/21/556165121.db2.gz	ASSWOUCNVJGQFI-UHFFFAOYSA-N	-2	0	435.246	3.472	50	30		IGEARL
O=C([O-])CCC(=O)Nc1ccc(C#C/C=C\c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1	ZINC000022588680	527573152	/nfs/dbraw/zinc/57/31/52/527573152.db2.gz	HHYCOBOUJVFDIG-IWQZZHSRSA-N	-2	0	434.448	3.358	50	30		IGEARL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000017293329	557046367	/nfs/dbraw/zinc/04/63/67/557046367.db2.gz	RUFDFZGYKFRGAD-XLNRJJMWSA-N	-2	0	441.494	3.247	50	30		IGEARL
COc1cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000252595781	569193094	/nfs/dbraw/zinc/19/30/94/569193094.db2.gz	CDMICGRXOKMQRL-ZGVBKWSFSA-N	-2	0	442.449	3.091	50	30		IGEARL
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000006878883	569096546	/nfs/dbraw/zinc/09/65/46/569096546.db2.gz	WABLAVFRDVDDAW-BTUUMYFTSA-N	-2	0	442.449	3.091	50	30		IGEARL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)c1	ZINC000006101544	568825377	/nfs/dbraw/zinc/82/53/77/568825377.db2.gz	FSDJZZZQHXKRDN-VXLYETTFSA-N	-2	0	433.833	3.295	50	30		IGEARL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1C#N	ZINC000009234767	569513960	/nfs/dbraw/zinc/51/39/60/569513960.db2.gz	VKWULMGARNJBDR-CSKARUKUSA-N	-2	0	434.408	3.403	50	30		IGEARL
O=C([O-])CSC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000073404694	527621242	/nfs/dbraw/zinc/62/12/42/527621242.db2.gz	SFULCKVVPKDWKO-UHFFFAOYSA-N	-2	0	435.186	3.482	50	30		IGEARL
O=C([O-])CCC(=O)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)CCC(=O)[O-])c2)c1	ZINC000015219181	556511697	/nfs/dbraw/zinc/51/16/97/556511697.db2.gz	BTBXHJPPYXSSJX-BQYQJAHWSA-N	-2	0	438.436	3.189	50	30		IGEARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)n1	ZINC000006025912	524591541	/nfs/dbraw/zinc/59/15/41/524591541.db2.gz	LUKUQKDNAJQMFO-RGVLZGJSSA-N	-2	0	427.442	3.259	50	30		IGEARL
O=c1oc2ccccc2c([O-])c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000102814937	557393504	/nfs/dbraw/zinc/39/35/04/557393504.db2.gz	SVKXKQBWGJJZHP-PTNGSMBKSA-N	-2	0	427.463	3.042	50	30		IGEARL