smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c([O-])c([N+](=O)[O-])c(=O)c2ccccc21	ZINC000009186825	180622740	/nfs/dbraw/zinc/62/27/40/180622740.db2.gz	CXTJBGFUCIHFKL-UHFFFAOYSA-N	-1	1	220.184	1.152	50	5		BDBAMM
O=C1[N-]C(=O)c2cc([N+](=O)[O-])c(Cl)cc21	ZINC000004284696	372194786	/nfs/dbraw/zinc/19/47/86/372194786.db2.gz	ADLVDYMTBOSDFE-UHFFFAOYSA-N	-1	1	226.575	1.132	50	5		BDBAMM
O=[N+]([O-])c1ccccc1-c1n[n-]c(=S)[nH]1	ZINC000006863826	361032289	/nfs/dbraw/zinc/03/22/89/361032289.db2.gz	GEUANHNCWBKHCO-UHFFFAOYSA-N	-1	1	222.229	1.669	50	5		BDBAMM
Cc1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[n-]1	ZINC000100072632	387019658	/nfs/dbraw/zinc/01/96/58/387019658.db2.gz	PFURZMDZLVUZIB-UHFFFAOYSA-N	-1	1	219.200	1.382	50	5		BDBAMM
Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000100004314	178200792	/nfs/dbraw/zinc/20/07/92/178200792.db2.gz	WBEUYYLNOZBSTA-UHFFFAOYSA-N	-1	1	219.200	1.795	50	5		BDBAMM
O=c1[n-]c(Sc2ccccn2)ccc1[N+](=O)[O-]	ZINC000017125698	187311697	/nfs/dbraw/zinc/31/16/97/187311697.db2.gz	RNHYVEIXNRXAFF-UHFFFAOYSA-N	-1	1	249.251	1.829	50	5		BDBAMM
O=C1[N-]C(=S)NC1=Cc1cccc([N+](=O)[O-])c1	ZINC000018044460	369384052	/nfs/dbraw/zinc/38/40/52/369384052.db2.gz	YLAMPWFIFGRNCQ-VMPITWQZSA-N	-1	1	249.251	1.351	50	5		BDBAMM
O=[N+]([O-])c1cccc(-c2n[n-]c(=S)[nH]2)c1	ZINC000002479848	371554867	/nfs/dbraw/zinc/55/48/67/371554867.db2.gz	HCOKKYWOAPKADT-UHFFFAOYSA-N	-1	1	222.229	1.669	50	5		BDBAMM
Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000095626698	388782206	/nfs/dbraw/zinc/78/22/06/388782206.db2.gz	RPUNZAYBJWRPCQ-UHFFFAOYSA-N	-1	1	219.200	1.382	50	5		BDBAMM
O=C([O-])Cc1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000014951278	182494599	/nfs/dbraw/zinc/49/45/99/182494599.db2.gz	PUDWBRMRYFQHKH-UHFFFAOYSA-N	-1	1	248.198	1.007	50	5		BDBAMM
O=C(Nc1ccccc1[O-])c1n[nH]cc1[N+](=O)[O-]	ZINC000000269200	182380576	/nfs/dbraw/zinc/38/05/76/182380576.db2.gz	XUNFXBXMNBQXRJ-UHFFFAOYSA-N	-1	1	248.198	1.276	50	5		BDBAMM
COC(=O)c1cc(OC)c([O-])cc1[N+](=O)[O-]	ZINC000022008499	388824662	/nfs/dbraw/zinc/82/46/62/388824662.db2.gz	SKKNLIAUOSEGNQ-UHFFFAOYSA-N	-1	1	227.172	1.096	50	5		BDBAMM
CCOC(=O)c1cc(OC)c([O-])cc1[N+](=O)[O-]	ZINC000019045405	170292729	/nfs/dbraw/zinc/29/27/29/170292729.db2.gz	WASBIXOONHANMQ-UHFFFAOYSA-N	-1	1	241.199	1.486	50	5		BDBAMM
Cc1c(Br)c[n-]c(=O)c1[N+](=O)[O-]	ZINC000012471384	188105121	/nfs/dbraw/zinc/10/51/21/188105121.db2.gz	QXPNHVCGSASGIX-UHFFFAOYSA-N	-1	1	233.021	1.354	50	5		BDBAMM
O=C1CSC(Nc2cccc([N+](=O)[O-])c2)=N1	ZINC000018191645	369955595	/nfs/dbraw/zinc/95/55/95/369955595.db2.gz	ZOGUWKDWVNVDOL-UHFFFAOYSA-N	-1	1	237.240	1.636	50	5		BDBAMM
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-][C@@H](O)C=C2	ZINC000004531949	182925629	/nfs/dbraw/zinc/92/56/29/182925629.db2.gz	OLRJPVGHSUDROC-QMMMGPOBSA-N	-1	1	237.171	1.260	50	5		BDBAMM
COC(=O)c1cc([N+](=O)[O-])c(C)cc1[O-]	ZINC000096029237	384421323	/nfs/dbraw/zinc/42/13/23/384421323.db2.gz	NRMDDGRFLBFVDR-UHFFFAOYSA-N	-1	1	211.173	1.395	50	5		BDBAMM
CCSc1nc[n-]c(=O)c1[N+](=O)[O-]	ZINC000670422125	487474534	/nfs/dbraw/zinc/47/45/34/487474534.db2.gz	FNHFNJUQDFKPSC-UHFFFAOYSA-N	-1	1	201.207	1.202	50	5		BDBAMM
O=C([O-])c1cc(F)cc([N+](=O)[O-])c1O	ZINC000034513919	346868721	/nfs/dbraw/zinc/86/87/21/346868721.db2.gz	ZHNGZUZDZKMLHL-UHFFFAOYSA-N	-1	1	201.109	1.138	50	5		BDBAMM
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-][C@H](O)C=C2	ZINC000004531950	342881070	/nfs/dbraw/zinc/88/10/70/342881070.db2.gz	OLRJPVGHSUDROC-MRVPVSSYSA-N	-1	1	237.171	1.260	50	5		BDBAMM
O=C1[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])o2)S1	ZINC000002891594	188180052	/nfs/dbraw/zinc/18/00/52/188180052.db2.gz	OECWHWZPBDGSCP-HWKANZROSA-N	-1	1	240.196	1.512	50	5		BDBAMM
Cc1[n-]c(=O)c([N+](=O)[O-])cc1Br	ZINC000021981971	398088633	/nfs/dbraw/zinc/08/86/33/398088633.db2.gz	OEBQKJOFOWLDME-UHFFFAOYSA-N	-1	1	233.021	1.354	50	5		BDBAMM
CCOC(=O)c1cc([O-])cc([N+](=O)[O-])c1	ZINC000238259576	170292945	/nfs/dbraw/zinc/29/29/45/170292945.db2.gz	IPFWAPVWVAMRQW-UHFFFAOYSA-N	-1	1	211.173	1.477	50	5		BDBAMM
O=[N+]([O-])c1ccc(-c2n[n-]c(=S)o2)o1	ZINC000001043492	342696230	/nfs/dbraw/zinc/69/62/30/342696230.db2.gz	HATDUDSSJHXUEV-UHFFFAOYSA-N	-1	1	213.174	1.527	50	5		BDBAMM
O=C([O-])c1c[nH]c2cc([N+](=O)[O-])ccc2c1=O	ZINC000005606478	346278449	/nfs/dbraw/zinc/27/84/49/346278449.db2.gz	HGHKRTOZDXYURD-UHFFFAOYSA-N	-1	1	234.167	1.547	50	5		BDBAMM
O=C(O)c1c[n-]c2cc([N+](=O)[O-])ccc2c1=O	ZINC000005606478	346278450	/nfs/dbraw/zinc/27/84/50/346278450.db2.gz	HGHKRTOZDXYURD-UHFFFAOYSA-N	-1	1	234.167	1.547	50	5		BDBAMM
Cn1c2ccccc2n2c3nnc([S-])n3nc12	ZINC000033373571	350231201	/nfs/dbraw/zinc/23/12/01/350231201.db2.gz	PLCSNEHXTXAKHS-UHFFFAOYSA-N	-1	1	244.283	1.157	50	5		BDBAMM
O=c1c(Br)c[nH]c([O-])c1[N+](=O)[O-]	ZINC000005491119	385132205	/nfs/dbraw/zinc/13/22/05/385132205.db2.gz	PUAJVHSNEHQMNU-UHFFFAOYSA-N	-1	1	234.993	1.164	50	5		BDBAMM
COC(=O)c1cc(C)cc([N+](=O)[O-])c1[O-]	ZINC000039248562	173851330	/nfs/dbraw/zinc/85/13/30/173851330.db2.gz	ZQGOQALTCFDIHN-UHFFFAOYSA-N	-1	1	211.173	1.395	50	5		BDBAMM
O=C1[N-]C(=S)NC1=Cc1ccc([N+](=O)[O-])cc1	ZINC000000187173	344610611	/nfs/dbraw/zinc/61/06/11/344610611.db2.gz	BVELKCKHIGDJDW-VMPITWQZSA-N	-1	1	249.251	1.351	50	5		BDBAMM
O=[N+]([O-])c1c([O-])c2ccccc2nc1O	ZINC000008737708	372866180	/nfs/dbraw/zinc/86/61/80/372866180.db2.gz	SHZUGBYEPDMAPC-UHFFFAOYSA-N	-1	1	206.157	1.142	50	5		BDBAMM
O=c1ccnc(Nc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000008672857	183005352	/nfs/dbraw/zinc/00/53/52/183005352.db2.gz	LCWJGGAEDQDKRX-UHFFFAOYSA-N	-1	1	232.199	1.422	50	5		BDBAMM
COc1cnc(-c2cccc([N+](=O)[O-])c2)[n-]c1=O	ZINC000032911396	175380381	/nfs/dbraw/zinc/38/03/81/175380381.db2.gz	KMUFSJBYIDLSDP-UHFFFAOYSA-N	-1	1	247.210	1.354	50	5		BDBAMM
COc1c([O-])ccc(/C=C\[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000005958336	351337879	/nfs/dbraw/zinc/33/78/79/351337879.db2.gz	ZAUXRJBGUWQKHU-PLNGDYQASA-N	-1	1	240.171	1.556	50	5		BDBAMM
O=[N+]([O-])c1ccc(-c2n[n-]c(=S)[nH]2)cc1	ZINC000006472566	359316273	/nfs/dbraw/zinc/31/62/73/359316273.db2.gz	VLPCRGZHVDUEQX-UHFFFAOYSA-N	-1	1	222.229	1.669	50	5		BDBAMM
Cn1c2ccccc2c2oc([O-])cc(=O)c2c1=O	ZINC000100516943	385139875	/nfs/dbraw/zinc/13/98/75/385139875.db2.gz	RKUYXLYLHKPBBS-UHFFFAOYSA-N	-1	1	243.218	1.351	50	5		BDBAMM
COC(=O)c1cc(OC)cc([N+](=O)[O-])c1[O-]	ZINC000043827652	173862423	/nfs/dbraw/zinc/86/24/23/173862423.db2.gz	KMYXCRZYBSQHLT-UHFFFAOYSA-N	-1	1	227.172	1.096	50	5		BDBAMM
O=C(O)c1c[n-]c2ccc([N+](=O)[O-])cc2c1=O	ZINC000003833068	372073525	/nfs/dbraw/zinc/07/35/25/372073525.db2.gz	HVEINHUJRQCZNZ-UHFFFAOYSA-N	-1	1	234.167	1.135	50	5		BDBAMM
O=c1[nH]c(-c2ccccc2)nc([O-])c1[N+](=O)[O-]	ZINC000017111109	182968854	/nfs/dbraw/zinc/96/88/54/182968854.db2.gz	HZYOWXPKWVKUFS-UHFFFAOYSA-N	-1	1	233.183	1.051	50	5		BDBAMM
COC(=O)c1nc2cc([N+](=O)[O-])ccc2[n-]1	ZINC000090513762	388788853	/nfs/dbraw/zinc/78/88/53/388788853.db2.gz	YXDYHFYQRLFAFN-UHFFFAOYSA-N	-1	1	221.172	1.258	50	5		BDBAMM
CCC(=O)[N-]C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071774168	168227745	/nfs/dbraw/zinc/22/77/45/168227745.db2.gz	TYFIQQMXTJHVCD-UHFFFAOYSA-N	-1	1	222.200	1.261	50	5		BDBAMM
O=[N+]([O-])C=CNc1cc([N+](=O)[O-])ccc1[O-]	ZINC000033509398	344811526	/nfs/dbraw/zinc/81/15/26/344811526.db2.gz	ULCBXFMUMXRWSE-ONEGZZNKSA-N	-1	1	225.160	1.460	50	5		BDBAMM
O=c1[nH]c(C(F)(F)F)cc([O-])c1[N+](=O)[O-]	ZINC000063772331	398324202	/nfs/dbraw/zinc/32/42/02/398324202.db2.gz	RNRDDIRUBACPKU-UHFFFAOYSA-N	-1	1	224.094	1.008	50	5		BDBAMM
O=[N+]([O-])c1ccc2nc[n-]c(=S)c2c1	ZINC000018188033	541487456	/nfs/dbraw/zinc/48/74/56/541487456.db2.gz	VRGOEFZHYLFLCI-UHFFFAOYSA-N	-1	1	207.214	1.827	50	5		BDBAMM
O=c1cc([O-])[nH]c2ccc([N+](=O)[O-])cc12	ZINC000040762409	373696952	/nfs/dbraw/zinc/69/69/52/373696952.db2.gz	GGMDSWMTVZEDCD-UHFFFAOYSA-N	-1	1	206.157	1.554	50	5		BDBAMM
O=[N+]([O-])c1ccccc1[N-]c1nc(O)cs1	ZINC000018217729	371067404	/nfs/dbraw/zinc/06/74/04/371067404.db2.gz	CXBTVODIJNACMY-UHFFFAOYSA-N	-1	1	237.240	1.636	50	5		BDBAMM
O=[N+]([O-])c1ccc(Nc2nc([O-])cs2)cc1	ZINC000004952492	344856815	/nfs/dbraw/zinc/85/68/15/344856815.db2.gz	JYLJFZSISBAXEA-UHFFFAOYSA-N	-1	1	237.240	1.636	50	5		BDBAMM
Cc1ccccc1NC(=O)c1[n-]cnc1[N+](=O)[O-]	ZINC000005885765	179303335	/nfs/dbraw/zinc/30/33/35/179303335.db2.gz	BZTMDIMYULHHDA-UHFFFAOYSA-N	-1	1	246.226	1.879	50	5		BDBAMM
COc1c(O)c([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000097212749	384501852	/nfs/dbraw/zinc/50/18/52/384501852.db2.gz	BAHBSTAHSQFSPF-UHFFFAOYSA-N	-1	1	213.145	1.007	50	5		BDBAMM
Cc1[n-]c(=O)c(Br)cc1[N+](=O)[O-]	ZINC000021981968	398088549	/nfs/dbraw/zinc/08/85/49/398088549.db2.gz	TZYNRASKYAQOML-UHFFFAOYSA-N	-1	1	233.021	1.354	50	5		BDBAMM
Cc1c(Br)c(=O)[n-]cc1[N+](=O)[O-]	ZINC000032914813	343244010	/nfs/dbraw/zinc/24/40/10/343244010.db2.gz	JJTIUCLTXGGQCH-UHFFFAOYSA-N	-1	1	233.021	1.354	50	5	in-vitro	BDBAMM
Cc1ccc(NC(=O)c2[n-]cnc2[N+](=O)[O-])cc1	ZINC000005800773	178754882	/nfs/dbraw/zinc/75/48/82/178754882.db2.gz	WIWFXBMFUPVUOD-UHFFFAOYSA-N	-1	1	246.226	1.879	50	5		BDBAMM
O=C([O-])Cc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000032616692	384326298	/nfs/dbraw/zinc/32/62/98/384326298.db2.gz	LFOYGSMUYMPANW-UHFFFAOYSA-N	-1	1	248.198	1.007	50	5		BDBAMM
CC(C)(O)CON=c1[n-]cccc1[N+](=O)[O-]	ZINC000225649379	388838511	/nfs/dbraw/zinc/83/85/11/388838511.db2.gz	ILCWLAVYBRUUOB-UHFFFAOYSA-N	-1	1	227.220	1.104	50	5		BDBAMM
Cc1cc([N+](=O)[O-])cc(-n2cnnc2)c1[O-]	ZINC000085345220	178269954	/nfs/dbraw/zinc/26/99/54/178269954.db2.gz	ZCRYXSMOBXTPDC-UHFFFAOYSA-N	-1	1	220.188	1.190	50	5		BDBAMM
O=[N+]([O-])c1ccc(C[P@@](=O)([O-])O)cc1	ZINC000002170203	363496550	/nfs/dbraw/zinc/49/65/50/363496550.db2.gz	FZNXRFYRXBFQMX-UHFFFAOYSA-N	-1	1	217.117	1.273	50	5		BDBAMM
Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000004284414	168134432	/nfs/dbraw/zinc/13/44/32/168134432.db2.gz	MYPAMGFTHVEING-UHFFFAOYSA-N	-1	1	219.200	1.707	50	5		BDBAMM
O=[N+]([O-])c1ccc([N-]c2cccc[n+]2[O-])cc1	ZINC000239562603	182937205	/nfs/dbraw/zinc/93/72/05/182937205.db2.gz	FNKFSUGRNRYLQP-UHFFFAOYSA-N	-1	1	231.211	1.972	50	5		BDBAMM
COC(=O)c1[n-]nc2cc([N+](=O)[O-])ccc21	ZINC000044184970	344716381	/nfs/dbraw/zinc/71/63/81/344716381.db2.gz	BTIPBYPPBACDLK-UHFFFAOYSA-N	-1	1	221.172	1.258	50	5		BDBAMM
COc1c([O-])ccc(/C=C/[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000001680729	357133259	/nfs/dbraw/zinc/13/32/59/357133259.db2.gz	ZAUXRJBGUWQKHU-SNAWJCMRSA-N	-1	1	240.171	1.556	50	5		BDBAMM
O=[N+]([O-])c1cnc(C(F)(F)F)cc1[O-]	ZINC000095093381	384810143	/nfs/dbraw/zinc/81/01/43/384810143.db2.gz	VVKVNBMMOVZQRX-UHFFFAOYSA-N	-1	1	208.095	1.714	50	5		BDBAMM
Cc1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[n-]1	ZINC000000174848	168134949	/nfs/dbraw/zinc/13/49/49/168134949.db2.gz	BNILDNQGLCOHLV-UHFFFAOYSA-N	-1	1	219.200	1.707	50	5		BDBAMM