smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)[O-])c(Br)c1[O-]	ZINC000545501029	567058461	/nfs/dbraw/zinc/05/84/61/567058461.db2.gz	YYVGYZPEVFIFAU-DUXPYHPUSA-N	-2	3	395.165	3.335	10	5		GGBEHL
COc1ccc(/C=C\c2ncc([N+](=O)[O-])cc2C(=O)[O-])c(Br)c1[O-]	ZINC000545501030	567058593	/nfs/dbraw/zinc/05/85/93/567058593.db2.gz	YYVGYZPEVFIFAU-RQOWECAXSA-N	-2	3	395.165	3.335	10	5		GGBEHL
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc(F)c(F)cc2Cl)c1	ZINC000432188968	567138104	/nfs/dbraw/zinc/13/81/04/567138104.db2.gz	ZNNKQVQFMPAJLQ-UHFFFAOYSA-N	-2	3	392.723	3.025	10	5		GGBEHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c(Br)c1	ZINC000504292989	567528148	/nfs/dbraw/zinc/52/81/48/567528148.db2.gz	HWWYUVATJHKFCM-UHFFFAOYSA-N	-2	3	391.174	3.003	10	5		GGBEHL
O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ncc(Br)s1	ZINC000189383750	565462806	/nfs/dbraw/zinc/46/28/06/565462806.db2.gz	DHWWPWGYOZVIBU-UHFFFAOYSA-N	-2	3	378.591	3.425	10	5		GGBEHL
Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000547873845	567253675	/nfs/dbraw/zinc/25/36/75/567253675.db2.gz	BDLIQNUVGGXYHS-UHFFFAOYSA-N	-2	3	384.797	3.197	10	5		GGBEHL
Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(Cl)cc1F	ZINC000507612828	567690837	/nfs/dbraw/zinc/69/08/37/567690837.db2.gz	JLSXZVKDRPPPLY-UHFFFAOYSA-N	-2	3	388.760	3.195	10	5		GGBEHL
O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ncsc1Br	ZINC000557662893	566405964	/nfs/dbraw/zinc/40/59/64/566405964.db2.gz	SQEQYNVNAQIMMK-UHFFFAOYSA-N	-2	3	378.591	3.425	10	5		GGBEHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1	ZINC000324885369	565619861	/nfs/dbraw/zinc/61/98/61/565619861.db2.gz	FGYVTZABAGBDPN-UHFFFAOYSA-N	-2	3	391.188	3.401	10	5		GGBEHL
COc1cc(-c2noc(-c3ccc([N+](=O)[O-])[n-]3)n2)cc(Br)c1[O-]	ZINC000445396224	566287616	/nfs/dbraw/zinc/28/76/16/566287616.db2.gz	WCXQIBRHPZELOV-UHFFFAOYSA-N	-2	3	381.142	3.117	10	5		GGBEHL
Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000614325724	567104094	/nfs/dbraw/zinc/10/40/94/567104094.db2.gz	GWCYVSPSPSULMW-UHFFFAOYSA-N	-2	3	384.797	3.197	10	5		GGBEHL
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c1	ZINC000432191095	567137698	/nfs/dbraw/zinc/13/76/98/567137698.db2.gz	HQFWXEODJYSCFX-UHFFFAOYSA-N	-2	3	391.188	3.401	10	5		GGBEHL
Cc1sc(S(=O)(=O)[N-]CCC2(CC(=O)[O-])CCCCC2)cc1[N+](=O)[O-]	ZINC000571042310	567532545	/nfs/dbraw/zinc/53/25/45/567532545.db2.gz	WXPVAAIERGOMPY-UHFFFAOYSA-N	-2	3	390.483	3.058	10	5		GGBEHL
O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000131426141	564711484	/nfs/dbraw/zinc/71/14/84/564711484.db2.gz	BZNJLAAOUUXJMN-UHFFFAOYSA-N	-2	3	391.174	3.003	10	5		GGBEHL
Cc1cc(S(=O)(=O)[N-]c2c(Cl)cccc2C(=O)[O-])cc([N+](=O)[O-])c1C	ZINC000393105459	565568674	/nfs/dbraw/zinc/56/86/74/565568674.db2.gz	FIZSSEKBHGBAQV-UHFFFAOYSA-N	-2	3	384.797	3.364	10	5		GGBEHL
Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2Cl)cc([N+](=O)[O-])c1C	ZINC000327499307	565630985	/nfs/dbraw/zinc/63/09/85/565630985.db2.gz	KRCQORGWMJEISQ-UHFFFAOYSA-N	-2	3	384.797	3.364	10	5		GGBEHL
Cc1sc(C(=O)[N-]c2n[nH]c(-c3ccc([O-])c(Cl)c3)n2)cc1[N+](=O)[O-]	ZINC000436917760	567466489	/nfs/dbraw/zinc/46/64/89/567466489.db2.gz	YUEFRYVHBAZZFE-UHFFFAOYSA-N	-2	3	379.785	3.361	10	5		GGBEHL
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1	ZINC000432196435	567136903	/nfs/dbraw/zinc/13/69/03/567136903.db2.gz	PKNCVIMALRRHHL-UHFFFAOYSA-N	-2	3	391.188	3.401	10	5		GGBEHL
Cc1cc([C@@H](C)[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])c(C)s1	ZINC000414323322	565910837	/nfs/dbraw/zinc/91/08/37/565910837.db2.gz	UMIUTKDYAXDOIT-SECBINFHSA-N	-2	3	384.435	3.011	10	5		GGBEHL
Cc1cc([C@H](C)[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])c(C)s1	ZINC000414323326	565911234	/nfs/dbraw/zinc/91/12/34/565911234.db2.gz	UMIUTKDYAXDOIT-VIFPVBQESA-N	-2	3	384.435	3.011	10	5		GGBEHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c(C(F)(F)F)c1	ZINC000131381970	564710321	/nfs/dbraw/zinc/71/03/21/564710321.db2.gz	UWPUGQJLQWMYJK-UHFFFAOYSA-N	-2	3	380.275	3.259	10	5		GGBEHL
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2Cl)c1C	ZINC000327492972	565630588	/nfs/dbraw/zinc/63/05/88/565630588.db2.gz	JPTKTZYGRWFHSM-UHFFFAOYSA-N	-2	3	384.797	3.364	10	5		GGBEHL