smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(C=Cc2ccccc2)nc([O-])c1[N+](=O)[O-]	ZINC000009010333	170361335	/nfs/dbraw/zinc/36/13/35/170361335.db2.gz	ZGXICWAPEILSTH-VOTSOKGWSA-N	-2	0	259.221	1.554	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000018203269	366234888	/nfs/dbraw/zinc/23/48/88/366234888.db2.gz	KTHITSMADFALHF-VOTSOKGWSA-N	-2	0	273.248	1.863	50	5		CDBARL
O=C([O-])[C@@H]1CS[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1	ZINC000000085504	358391835	/nfs/dbraw/zinc/39/18/35/358391835.db2.gz	WHTBIMRPVIAQET-IMTBSYHQSA-N	-2	0	270.266	1.089	50	5		CDBARL
O=C([O-])[C@H]1CS[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1	ZINC000000085496	358395362	/nfs/dbraw/zinc/39/53/62/358395362.db2.gz	WHTBIMRPVIAQET-HZGVNTEJSA-N	-2	0	270.266	1.089	50	5		CDBARL
O=c1c2ccc([N+](=O)[O-])cc2[n-]c([O-])c1[N+](=O)[O-]	ZINC000012375211	374493269	/nfs/dbraw/zinc/49/32/69/374493269.db2.gz	LVOGPGRZRLTBCB-UHFFFAOYSA-N	-2	0	251.154	1.462	50	5		CDBARL
COc1cc([C@@H](CC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000004689827	295020274	/nfs/dbraw/zinc/02/02/74/295020274.db2.gz	HFPBTJCGXNRHNB-SSDOTTSWSA-N	-2	0	299.235	1.255	50	5		CDBARL
O=C([O-])c1cc(Br)c(C(=O)[O-])c([N+](=O)[O-])c1	ZINC000002775622	304220778	/nfs/dbraw/zinc/22/07/78/304220778.db2.gz	QSGWZCBLWAKOJP-UHFFFAOYSA-N	-2	0	290.025	1.754	50	5		CDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009010349	170361483	/nfs/dbraw/zinc/36/14/83/170361483.db2.gz	BLYOMZFPRBCQQW-QPJJXVBHSA-N	-2	0	289.247	1.563	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)s1	ZINC000009010334	170361332	/nfs/dbraw/zinc/36/13/32/170361332.db2.gz	IMWGDILRENNQCI-PLNGDYQASA-N	-2	0	279.277	1.924	50	5		CDBARL
C[C@H](CC(=O)[O-])CC(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000000207920	298309897	/nfs/dbraw/zinc/30/98/97/298309897.db2.gz	XRLXFTGPUWBHNF-ZETCQYMHSA-N	-2	0	282.252	1.740	50	5		CDBARL
COc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000033406327	359015385	/nfs/dbraw/zinc/01/53/85/359015385.db2.gz	SMZTUGZITRKUQQ-SREVYHEPSA-N	-2	0	289.247	1.563	50	5		CDBARL
O=c1[n-]c(C=Cc2ccsc2)nc([O-])c1[N+](=O)[O-]	ZINC000017057928	367015701	/nfs/dbraw/zinc/01/57/01/367015701.db2.gz	CKFCCXLDVBKXIC-OWOJBTEDSA-N	-2	0	265.250	1.616	50	5		CDBARL
O=C([O-])CC(CC(=O)[O-])c1ccccc1[N+](=O)[O-]	ZINC000005061374	170062594	/nfs/dbraw/zinc/06/25/94/170062594.db2.gz	QDCQXWFNCDXRJX-UHFFFAOYSA-N	-2	0	253.210	1.628	50	5		CDBARL
Cc1cc(C(C(=O)[O-])C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000097757458	356261096	/nfs/dbraw/zinc/26/10/96/356261096.db2.gz	ZCFIDQZHERQBEI-UHFFFAOYSA-N	-2	0	284.180	1.064	50	5		CDBARL
CCCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1[O-]	ZINC000004526682	356383991	/nfs/dbraw/zinc/38/39/91/356383991.db2.gz	IOLWFDYNUYRKJF-UHFFFAOYSA-N	-2	0	274.298	1.842	50	5		CDBARL
Cc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000009010311	170361337	/nfs/dbraw/zinc/36/13/37/170361337.db2.gz	KGAHESWSRBIQTO-SREVYHEPSA-N	-2	0	273.248	1.863	50	5		CDBARL
O=c1[n-]c(C=Cc2ccc(O)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000009010345	170361416	/nfs/dbraw/zinc/36/14/16/170361416.db2.gz	NWHGFUWNZRJJDN-UTCJRWHESA-N	-2	0	275.220	1.260	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)o1	ZINC000032690914	356336175	/nfs/dbraw/zinc/33/61/75/356336175.db2.gz	FHJNVNQHBXQUCN-PLNGDYQASA-N	-2	0	263.209	1.456	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)s1	ZINC000013607997	357196887	/nfs/dbraw/zinc/19/68/87/357196887.db2.gz	IMWGDILRENNQCI-SNAWJCMRSA-N	-2	0	279.277	1.924	50	5		CDBARL
O=C([O-])c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000004014522	304221121	/nfs/dbraw/zinc/22/11/21/304221121.db2.gz	JNYJGSJKQMVWRL-UHFFFAOYSA-N	-2	0	262.015	1.761	50	5		CDBARL
COc1cc([C@H](CC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000004416582	295025576	/nfs/dbraw/zinc/02/55/76/295025576.db2.gz	HFPBTJCGXNRHNB-ZETCQYMHSA-N	-2	0	299.235	1.255	50	5		CDBARL
O=C([O-])CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000000058224	358037818	/nfs/dbraw/zinc/03/78/18/358037818.db2.gz	JTCYKOZBAMATGW-UHFFFAOYSA-N	-2	0	257.223	1.470	50	5		CDBARL
O=c1[n-]c(C=Cc2cccs2)nc([O-])c1[N+](=O)[O-]	ZINC000013571191	170563959	/nfs/dbraw/zinc/56/39/59/170563959.db2.gz	MUHSXQZNUWGLEJ-ARJAWSKDSA-N	-2	0	265.250	1.616	50	5		CDBARL
O=C([O-])c1nsnc1-c1cc([N+](=O)[O-])ccc1[O-]	ZINC000016385896	262025193	/nfs/dbraw/zinc/02/51/93/262025193.db2.gz	RLUDIMCZTNAWCS-UHFFFAOYSA-N	-2	0	267.222	1.517	50	5		CDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000016215931	367931803	/nfs/dbraw/zinc/93/18/03/367931803.db2.gz	BLYOMZFPRBCQQW-DAXSKMNVSA-N	-2	0	289.247	1.563	50	5		CDBARL
Cc1ccsc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000016361818	370626677	/nfs/dbraw/zinc/62/66/77/370626677.db2.gz	ZFBXTQNLVXVOPZ-IHWYPQMZSA-N	-2	0	279.277	1.924	50	5		CDBARL
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2c[nH]c3ccccc23)[nH]1	ZINC000013616843	357198237	/nfs/dbraw/zinc/19/82/37/357198237.db2.gz	NNYBAUSTLGTEJW-WAYWQWQTSA-N	-2	0	298.258	1.623	50	5		CDBARL
O=C([O-])c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000033510435	304227874	/nfs/dbraw/zinc/22/78/74/304227874.db2.gz	GHJLCCLHTCSRCE-UHFFFAOYSA-N	-2	0	262.015	1.761	50	5		CDBARL
O=C([O-])CCCC(=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000005065494	170062898	/nfs/dbraw/zinc/06/28/98/170062898.db2.gz	VDYHVWMVXREVLK-UHFFFAOYSA-N	-2	0	268.225	1.494	50	5		CDBARL
O=C([O-])c1cc([N+](=O)[O-])ccc1N1CCC(C(=O)[O-])CC1	ZINC000003884399	304228002	/nfs/dbraw/zinc/22/80/02/304228002.db2.gz	LIARZWMNGSKJPA-UHFFFAOYSA-N	-2	0	294.263	1.594	50	5		CDBARL
Cc1ccsc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000009234937	170367942	/nfs/dbraw/zinc/36/79/42/170367942.db2.gz	ZFBXTQNLVXVOPZ-NSCUHMNNSA-N	-2	0	279.277	1.924	50	5		CDBARL
O=C([O-])c1ccc(Br)c([O-])c1[N+](=O)[O-]	ZINC000016384165	304232944	/nfs/dbraw/zinc/23/29/44/304232944.db2.gz	WZDACFAIFGWLTM-UHFFFAOYSA-N	-2	0	262.015	1.761	50	5		CDBARL
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1	ZINC000015685009	360790472	/nfs/dbraw/zinc/79/04/72/360790472.db2.gz	SMEBOTMJUPTQAR-AATRIKPKSA-N	-2	0	289.247	1.563	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000016291530	301484525	/nfs/dbraw/zinc/48/45/25/301484525.db2.gz	KTHITSMADFALHF-SREVYHEPSA-N	-2	0	273.248	1.863	50	5		CDBARL
C[C@@H](CC(=O)[O-])CC(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000000207922	295831229	/nfs/dbraw/zinc/83/12/29/295831229.db2.gz	XRLXFTGPUWBHNF-SSDOTTSWSA-N	-2	0	282.252	1.740	50	5		CDBARL
O=c1c2cccc(Br)c2[n-]c([O-])c1[N+](=O)[O-]	ZINC000071253188	357277962	/nfs/dbraw/zinc/27/79/62/357277962.db2.gz	UTUOMEKCHNGHOP-UHFFFAOYSA-N	-2	0	285.053	1.904	50	5		CDBARL
O=C([O-])CCC(=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000004160079	375894384	/nfs/dbraw/zinc/89/43/84/375894384.db2.gz	PKYOVCATPDWTLQ-UHFFFAOYSA-N	-2	0	254.198	1.104	50	5		CDBARL
O=C([O-])c1ccc(N2CCC(C(=O)[O-])CC2)c([N+](=O)[O-])c1	ZINC000015443109	304246319	/nfs/dbraw/zinc/24/63/19/304246319.db2.gz	DGUKSCGEXKTNIL-UHFFFAOYSA-N	-2	0	294.263	1.594	50	5		CDBARL
O=C([O-])CCCC(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000004917983	170041268	/nfs/dbraw/zinc/04/12/68/170041268.db2.gz	ZZUDSUAHNMJDLR-UHFFFAOYSA-N	-2	0	268.225	1.494	50	5		CDBARL
COc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000017207183	356456713	/nfs/dbraw/zinc/45/67/13/356456713.db2.gz	SMZTUGZITRKUQQ-VOTSOKGWSA-N	-2	0	289.247	1.563	50	5		CDBARL
O=C([O-])c1cc([N+](=O)[O-])c([O-])c(Br)c1O	ZINC000004114392	169934277	/nfs/dbraw/zinc/93/42/77/169934277.db2.gz	ONMZRWKKRUPFCI-UHFFFAOYSA-N	-2	0	278.014	1.467	50	5		CDBARL
O=C([O-])CSc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000001508457	169710697	/nfs/dbraw/zinc/71/06/97/169710697.db2.gz	OHUNNGBOLPPURJ-UHFFFAOYSA-N	-2	0	257.223	1.470	50	5		CDBARL
O=c1[nH]c(C=Cc2ccccc2F)nc([O-])c1[N+](=O)[O-]	ZINC000015009252	364965392	/nfs/dbraw/zinc/96/53/92/364965392.db2.gz	NDIQFNZVXOWNTG-AATRIKPKSA-N	-2	0	277.211	1.693	50	5		CDBARL
O=C([O-])Cc1c2cc([N+](=O)[O-])ccc2[nH]c1C(=O)[O-]	ZINC000037637620	482962497	/nfs/dbraw/zinc/96/24/97/482962497.db2.gz	XFCYKHSPAVTFNX-UHFFFAOYSA-N	-2	0	264.193	1.401	50	5		CDBARL
O=C([O-])[C@@H]1CS[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N1	ZINC000000085501	358392093	/nfs/dbraw/zinc/39/20/93/358392093.db2.gz	WHTBIMRPVIAQET-RCOVLWMOSA-N	-2	0	270.266	1.089	50	5		CDBARL
O=C([O-])CCSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000000127379	169545682	/nfs/dbraw/zinc/54/56/82/169545682.db2.gz	YUNDVTYALNIXNI-UHFFFAOYSA-N	-2	0	271.250	1.860	50	5		CDBARL
O=C([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000085224939	304220838	/nfs/dbraw/zinc/22/08/38/304220838.db2.gz	MSUNRULZELFVQE-UHFFFAOYSA-N	-2	0	262.015	1.761	50	5		CDBARL
O=C([O-])CC(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000071624706	176235505	/nfs/dbraw/zinc/23/55/05/176235505.db2.gz	YNPLFNKGJKRZNX-UHFFFAOYSA-N	-2	0	253.210	1.628	50	5		CDBARL
O=C([O-])CCC(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000000038849	355881442	/nfs/dbraw/zinc/88/14/42/355881442.db2.gz	OEARXQDXBRFQKR-UHFFFAOYSA-N	-2	0	254.198	1.104	50	5		CDBARL
O=c1[n-]c(C=Cc2cccc(O)c2)nc([O-])c1[N+](=O)[O-]	ZINC000009010340	170361403	/nfs/dbraw/zinc/36/14/03/170361403.db2.gz	KSRHMBTWFQIUCI-PLNGDYQASA-N	-2	0	275.220	1.260	50	5		CDBARL
O=c1[n-]c(C=Cc2ccc(O)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000017723485	364147999	/nfs/dbraw/zinc/14/79/99/364147999.db2.gz	NWHGFUWNZRJJDN-ZZXKWVIFSA-N	-2	0	275.220	1.260	50	5		CDBARL
O=C([O-])CSc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000000188930	820097595	/nfs/dbraw/zinc/09/75/95/820097595.db2.gz	OZEQVONQYGMOCC-UHFFFAOYSA-N	-2	0	257.223	1.470	50	5		CDBARL
Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)o1	ZINC000013608329	357197373	/nfs/dbraw/zinc/19/73/73/357197373.db2.gz	FHJNVNQHBXQUCN-SNAWJCMRSA-N	-2	0	263.209	1.456	50	5		CDBARL
O=C([O-])[C@H]1CS[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N1	ZINC000000085492	358391638	/nfs/dbraw/zinc/39/16/38/358391638.db2.gz	WHTBIMRPVIAQET-MUWHJKNJSA-N	-2	0	270.266	1.089	50	5		CDBARL
O=C([O-])C(C(=O)[O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000060005552	356389254	/nfs/dbraw/zinc/38/92/54/356389254.db2.gz	ZKODXRKLVQCMPQ-UHFFFAOYSA-N	-2	0	293.153	1.866	50	5		CDBARL