smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)CSC1=S	ZINC000001774432	304060731	/nfs/dbraw/zinc/06/07/31/304060731.db2.gz	ONCPOKGRSJBOQM-SCSAIBSYSA-N	-2	0	263.296	0.165	50	10		CCCARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)CSC1=S	ZINC000001774431	304057663	/nfs/dbraw/zinc/05/76/63/304057663.db2.gz	ONCPOKGRSJBOQM-BYPYZUCNSA-N	-2	0	263.296	0.165	50	10		CCCARL
O=C([O-])c1ccccc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000001439584	347955788	/nfs/dbraw/zinc/95/57/88/347955788.db2.gz	LPWPSIFBADLDNB-UHFFFAOYSA-N	-2	0	260.205	0.134	50	10		CCCARL
O=C([O-])CN(CC(=O)[O-])Cc1cc(O)ccc1O	ZINC000001231942	347953630	/nfs/dbraw/zinc/95/36/30/347953630.db2.gz	XBWGPTMNFDDPMD-UHFFFAOYSA-N	-2	0	255.226	0.069	50	10		CCCARL
O=C([O-])/C=C1/SC(=S)N(CCC(=O)[O-])C1=O	ZINC000027229489	304023866	/nfs/dbraw/zinc/02/38/66/304023866.db2.gz	LDGPBAYDUHPKEN-ONEGZZNKSA-N	-2	0	261.280	0.290	50	10		CCCARL
O=C([O-])c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000003066698	304239912	/nfs/dbraw/zinc/23/99/12/304239912.db2.gz	YKIMXQQTUMBLKS-UHFFFAOYSA-N	-2	0	260.205	0.134	50	10		CCCARL
O=C([O-])COc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000008742445	170353419	/nfs/dbraw/zinc/35/34/19/170353419.db2.gz	VKDMCAZFFGLHCA-UHFFFAOYSA-N	-2	0	290.231	0.740	50	10		CCCARL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000003084426	347977016	/nfs/dbraw/zinc/97/70/16/347977016.db2.gz	WKMSWSXXPPWILC-UHFFFAOYSA-N	-2	0	275.220	0.047	50	10		CCCARL
CN1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000015722982	348042884	/nfs/dbraw/zinc/04/28/84/348042884.db2.gz	POHCYZRRRWXJDL-DAXSKMNVSA-N	-2	0	291.219	0.596	50	10		CCCARL
O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000100836368	304263784	/nfs/dbraw/zinc/26/37/84/304263784.db2.gz	QXMXIUUGSQKUKM-UHFFFAOYSA-N	-2	0	275.220	0.047	50	10		CCCARL
COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1C(=O)[O-]	ZINC000002931187	347974982	/nfs/dbraw/zinc/97/49/82/347974982.db2.gz	JXDNVFNPHJFWDU-UHFFFAOYSA-N	-2	0	290.231	0.143	50	10		CCCARL
O=C1[N-]C(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N1	ZINC000003897747	347987208	/nfs/dbraw/zinc/98/72/08/347987208.db2.gz	AQJBPFFHRKLHMC-UHFFFAOYSA-N	-2	0	277.192	0.050	50	10		CCCARL
O=C([O-])CCC[C@@H](C(=O)[O-])N1C(=O)CSC1=S	ZINC000003158963	648308797	/nfs/dbraw/zinc/30/87/97/648308797.db2.gz	CLGDUDUCXNADEL-YFKPBYRVSA-N	-2	0	277.323	0.555	50	10		CCCARL
Cc1cc(S(=O)(=O)[O-])ccc1N1N=C(C(=O)[O-])CC1=O	ZINC000004578110	347997850	/nfs/dbraw/zinc/99/78/50/347997850.db2.gz	WPBFQWYLRKBVCE-UHFFFAOYSA-N	-2	0	298.276	0.419	50	10		CCCARL
O=C([O-])c1ccccc1NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000003135644	347978268	/nfs/dbraw/zinc/97/82/68/347978268.db2.gz	JTKHUIVPXZCMCB-UHFFFAOYSA-N	-2	0	275.220	0.047	50	10		CCCARL
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2[O-])C(=O)N1	ZINC000012428562	304656185	/nfs/dbraw/zinc/65/61/85/304656185.db2.gz	RWQZDFKRLTZNJO-UHFFFAOYSA-N	-2	0	277.192	0.050	50	10		CCCARL
CN1C(=O)[N-]C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004809041	388760008	/nfs/dbraw/zinc/76/00/08/388760008.db2.gz	FOCATHRHRUAECA-TWGQIWQCSA-N	-2	0	274.232	0.476	50	10		CCCARL
O=C([O-])Cc1nonc1/N=N/c1nonc1CC(=O)[O-]	ZINC000100447162	534507643	/nfs/dbraw/zinc/50/76/43/534507643.db2.gz	WFWMYVDDDVGGQN-MDZDMXLPSA-N	-2	0	282.172	0.122	50	10		CCCARL
O=c1[n-]c(C=Cc2ccc(O)c(O)c2)nc([O-])c1[N+](=O)[O-]	ZINC000009010329	170361537	/nfs/dbraw/zinc/36/15/37/170361537.db2.gz	MLSWHGPRFDEWHW-RQOWECAXSA-N	-2	0	291.219	0.965	50	10		CCCARL
CN1C(=O)[N-]C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1=O	ZINC000000181853	289850669	/nfs/dbraw/zinc/85/06/69/289850669.db2.gz	FOCATHRHRUAECA-RMKNXTFCSA-N	-2	0	274.232	0.476	50	10		CCCARL
O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1	ZINC000004012812	347988592	/nfs/dbraw/zinc/98/85/92/347988592.db2.gz	TYCNXOAPQGVAQU-UHFFFAOYSA-N	-2	0	284.249	0.111	50	10		CCCARL
O=C([O-])Cc1nonc1/N=N\c1nonc1CC(=O)[O-]	ZINC000013777605	348030187	/nfs/dbraw/zinc/03/01/87/348030187.db2.gz	WFWMYVDDDVGGQN-KTKRTIGZSA-N	-2	0	282.172	0.122	50	10		CCCARL
O=C([O-])CCC[C@H](C(=O)[O-])N1C(=O)CSC1=S	ZINC000003158964	623204699	/nfs/dbraw/zinc/20/46/99/623204699.db2.gz	CLGDUDUCXNADEL-RXMQYKEDSA-N	-2	0	277.323	0.555	50	10		CCCARL