smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	39471596	537834998	/nfs/dbraw/zinc/83/49/98/537834998.db2.gz	LVABDEFBDPWHJL-UHFFFAOYSA-N	-1	0	193.158	1.693	40	5		ADBBRM
CC(C)n1ncc(C(=O)[O-])c1[N+](=O)[O-]	1548918852	1170651712	/nfs/dbraw/zinc/65/17/12/1170651712.db2.gz	KRWLPVIYSUPIKL-UHFFFAOYSA-N	-1	0	199.166	1.070	40	5		ADBBRM
CC(=O)c1cc([N+](=O)[O-])c(C)cc1[O-]	88325204	573114419	/nfs/dbraw/zinc/11/44/19/573114419.db2.gz	FCBMJSQEZYLSAM-UHFFFAOYSA-N	-1	0	195.174	1.811	40	5		ADBBRM
Cc1nc(Cl)cc([N+](=O)[O-])c1[O-]	514285352	573609103	/nfs/dbraw/zinc/60/91/03/573609103.db2.gz	DRPYFVARMGFFOQ-UHFFFAOYSA-N	-1	0	188.570	1.657	40	5		ADBBRM
C[C@H](CC(C)(C)[N+](=O)[O-])C(=O)[O-]	1678746	342957559	/nfs/dbraw/zinc/95/75/59/342957559.db2.gz	GUBYTKCYAJWUCF-RXMQYKEDSA-N	-1	0	175.184	1.153	40	5		ADBBRM
Cc1c(F)ccc([N+](=O)[O-])c1[O-]	97447189	343702056	/nfs/dbraw/zinc/70/20/56/343702056.db2.gz	AONXOVCORWKIMA-UHFFFAOYSA-N	-1	0	171.127	1.748	40	5		ADBBRM
CC(=O)c1ccc([O-])cc1[N+](=O)[O-]	22007557	166325437	/nfs/dbraw/zinc/32/54/37/166325437.db2.gz	HTNRCZLQNNBJAT-UHFFFAOYSA-N	-1	0	181.147	1.503	40	5	in-vitro	ADBBRM
CC(C)(C)c1ncc([N+](=O)[O-])c(=O)[n-]1	26460989	166388399	/nfs/dbraw/zinc/38/83/99/166388399.db2.gz	KBNPNZBKJDZGBK-UHFFFAOYSA-N	-1	0	197.194	1.388	40	5		ADBBRM
CC(C)n1cc([N+](=O)[O-])c(C(=O)[O-])n1	72339690	166650842	/nfs/dbraw/zinc/65/08/42/166650842.db2.gz	JWTQEUMMXKDBON-UHFFFAOYSA-N	-1	0	199.166	1.070	40	5		ADBBRM
CNc1cc([O-])ccc1[N+](=O)[O-]	31429966	168064918	/nfs/dbraw/zinc/06/49/18/168064918.db2.gz	RLGZWWJLIPEADI-UHFFFAOYSA-N	-1	0	168.152	1.342	40	5		ADBBRM
COCc1ccc([O-])c([N+](=O)[O-])c1	35618499	168194329	/nfs/dbraw/zinc/19/43/29/168194329.db2.gz	ZCKJBZCQCZOWAC-UHFFFAOYSA-N	-1	0	183.163	1.447	40	5		ADBBRM
COc1ccc([N+](=O)[O-])c([O-])c1OC	35193458	168260511	/nfs/dbraw/zinc/26/05/11/168260511.db2.gz	IAEIRTLIYHCYRE-UHFFFAOYSA-N	-1	0	199.162	1.318	40	5		ADBBRM
C[C@@H](CC(C)(C)[N+](=O)[O-])C(=O)[O-]	2045060	168335808	/nfs/dbraw/zinc/33/58/08/168335808.db2.gz	GUBYTKCYAJWUCF-YFKPBYRVSA-N	-1	0	175.184	1.153	40	5		ADBBRM
Cc1c(C(=O)[O-])ccc([N+](=O)[O-])c1C	346050	168705676	/nfs/dbraw/zinc/70/56/76/168705676.db2.gz	CHCGWNQHGOGCNA-UHFFFAOYSA-N	-1	0	195.174	1.910	40	5		ADBBRM
Cc1cc([O-])c(C=O)cc1[N+](=O)[O-]	63926351	168773449	/nfs/dbraw/zinc/77/34/49/168773449.db2.gz	NESZCRFLZYRQMS-UHFFFAOYSA-N	-1	0	181.147	1.421	40	5		ADBBRM
Cc1cc([N+](=O)[O-])c(C(=O)[O-])cc1N	14982104	168783391	/nfs/dbraw/zinc/78/33/91/168783391.db2.gz	XWONHRIVUKCQFF-UHFFFAOYSA-N	-1	0	196.162	1.184	40	5		ADBBRM
Cc1cc([N+](=O)[O-])cc(C)c1C(=O)[O-]	19801451	168785078	/nfs/dbraw/zinc/78/50/78/168785078.db2.gz	HIKAFGPYNTXIGG-UHFFFAOYSA-N	-1	0	195.174	1.910	40	5		ADBBRM
Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1N	113839596	168845204	/nfs/dbraw/zinc/84/52/04/168845204.db2.gz	IPEVYDVXDNHZOF-UHFFFAOYSA-N	-1	0	196.162	1.184	40	5		ADBBRM
Cc1oc(C(=O)[O-])cc1[N+](=O)[O-]	55312845	169008043	/nfs/dbraw/zinc/00/80/43/169008043.db2.gz	LXJRLXXVMGGAGC-UHFFFAOYSA-N	-1	0	171.108	1.194	40	5	in-vitro	ADBBRM
Cc1nc(C(=O)[O-])cc([N+](=O)[O-])c1C	1859107	168932423	/nfs/dbraw/zinc/93/24/23/168932423.db2.gz	TWBAMLWBCMMKCF-UHFFFAOYSA-N	-1	0	196.162	1.305	40	5		ADBBRM
Nc1cc([N+](=O)[O-])c(F)cc1[O-]	258830394	169286736	/nfs/dbraw/zinc/28/67/36/169286736.db2.gz	FXJPJHWARSJNGF-UHFFFAOYSA-N	-1	0	172.115	1.022	40	5		ADBBRM
Nc1cc([N+](=O)[O-])cc(F)c1[O-]	39128319	169288715	/nfs/dbraw/zinc/28/87/15/169288715.db2.gz	IEUSTEIALPMDEF-UHFFFAOYSA-N	-1	0	172.115	1.022	40	5		ADBBRM
Nc1cc([N+](=O)[O-])ccc1[S-]	52841876	169289194	/nfs/dbraw/zinc/28/91/94/169289194.db2.gz	SLFLKTXBLXAMKI-UHFFFAOYSA-N	-1	0	170.193	1.466	40	5		ADBBRM
O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1	12370921	169335053	/nfs/dbraw/zinc/33/50/53/169335053.db2.gz	WWXMVRYHLZMQIG-PLNGDYQASA-N	-1	0	193.158	1.693	40	5		ADBBRM
O=C([O-])/C=C\c1ccc([N+](=O)[O-])cc1	5429018	169335082	/nfs/dbraw/zinc/33/50/82/169335082.db2.gz	XMMRNCHTDONGRJ-UTCJRWHESA-N	-1	0	193.158	1.693	40	5		ADBBRM
O=C([O-])/C=C\C1=CCC[C@@H]([N+](=O)[O-])C1	45331633	169335127	/nfs/dbraw/zinc/33/51/27/169335127.db2.gz	PEYXGOWSKLZBEO-PULIVWKDSA-N	-1	0	197.190	1.383	40	5		ADBBRM
O=C([O-])/C=C\C1=CCC[C@H]([N+](=O)[O-])C1	45331628	169335278	/nfs/dbraw/zinc/33/52/78/169335278.db2.gz	PEYXGOWSKLZBEO-LGYSABEFSA-N	-1	0	197.190	1.383	40	5		ADBBRM
O=C([O-])/C=C\c1ccccc1[N+](=O)[O-]	6059434	169335373	/nfs/dbraw/zinc/33/53/73/169335373.db2.gz	BBQDLDVSEDAYAA-WAYWQWQTSA-N	-1	0	193.158	1.693	40	5		ADBBRM
O=C([O-])/C=C\c1ccc([N+](=O)[O-])o1	31702819	169335436	/nfs/dbraw/zinc/33/54/36/169335436.db2.gz	LWOWNIPZHGWKNR-RQOWECAXSA-N	-1	0	183.119	1.286	40	5		ADBBRM
O=C([S-])c1cccc([N+](=O)[O-])c1	1712884	169362019	/nfs/dbraw/zinc/36/20/19/169362019.db2.gz	JGAVFTBPHJHVBD-UHFFFAOYSA-N	-1	0	183.188	1.665	40	5		ADBBRM
O=C1CCc2ccc([O-])c([N+](=O)[O-])c21	36020477	169377701	/nfs/dbraw/zinc/37/77/01/169377701.db2.gz	OMSIDHRDOFJRKC-UHFFFAOYSA-N	-1	0	193.158	1.429	40	5		ADBBRM
O=[N+]([O-])c1cccc2occ([O-])c12	71606731	169379086	/nfs/dbraw/zinc/37/90/86/169379086.db2.gz	WEPQVVSBNQBVCO-UHFFFAOYSA-N	-1	0	179.131	1.170	40	5		ADBBRM
O=[N+]([O-])c1cccc2c([O-])coc12	22116508	169379538	/nfs/dbraw/zinc/37/95/38/169379538.db2.gz	JXPZMKPGHINWQC-UHFFFAOYSA-N	-1	0	179.131	1.170	40	5		ADBBRM
O=Cc1cc(F)cc([N+](=O)[O-])c1[O-]	39320178	169403549	/nfs/dbraw/zinc/40/35/49/169403549.db2.gz	HIGMVGYUXZIJBF-UHFFFAOYSA-N	-1	0	185.110	1.252	40	5		ADBBRM
O=[N+]([O-])c1cccc([S-])c1	1684593	169414315	/nfs/dbraw/zinc/41/43/15/169414315.db2.gz	HBCSOCHVMJKLLO-UHFFFAOYSA-N	-1	0	155.178	1.884	40	5	in-vitro	ADBBRM
O=C([O-])c1sccc1[N+](=O)[O-]	967481	170996184	/nfs/dbraw/zinc/99/61/84/170996184.db2.gz	LTFGKKLLQUAPGE-UHFFFAOYSA-N	-1	0	173.149	1.355	40	5		ADBBRM
O=C([O-])c1ccccc1CC[N+](=O)[O-]	2572213	171008338	/nfs/dbraw/zinc/00/83/38/171008338.db2.gz	YDKWDBCIPCCQBA-UHFFFAOYSA-N	-1	0	195.174	1.204	40	5	in-vitro	ADBBRM
O=[N+]([O-])c1c[nH]c2nc[n-]c(=S)c12	18205609	171032710	/nfs/dbraw/zinc/03/27/10/171032710.db2.gz	ZMAIWNXBVJHOHB-UHFFFAOYSA-N	-1	0	196.191	1.529	40	5		ADBBRM
Cc1cc([N+](=O)[O-])c(C)c(C=O)c1[O-]	36057462	171060237	/nfs/dbraw/zinc/06/02/37/171060237.db2.gz	ORYYDLKPTWIWDF-UHFFFAOYSA-N	-1	0	195.174	1.730	40	5		ADBBRM
O=C([O-])Cc1cc(F)cc([N+](=O)[O-])c1	91302190	171134814	/nfs/dbraw/zinc/13/48/14/171134814.db2.gz	SEBFIXAFMCSCBL-UHFFFAOYSA-N	-1	0	199.137	1.361	40	5		ADBBRM
O=c1[nH]cc2ccccc2c1[N+](=O)[O-]	98175201	171142542	/nfs/dbraw/zinc/14/25/42/171142542.db2.gz	HOPLUHLCXCKSEI-UHFFFAOYSA-N	-1	0	190.158	1.849	40	5		ADBBRM
O=[N+]([O-])c1ccc2cccnc2c1[O-]	3631082	171220906	/nfs/dbraw/zinc/22/09/06/171220906.db2.gz	RPJWQGVDVSVGPQ-UHFFFAOYSA-N	-1	0	190.158	1.849	40	5		ADBBRM
CCc1nc(C)cc([N+](=O)[O-])c1[O-]	251359	342932360	/nfs/dbraw/zinc/93/23/60/342932360.db2.gz	AOPOHYLIRQCTTL-UHFFFAOYSA-N	-1	0	182.179	1.566	40	5		ADBBRM
Cc1ccc(C)c([N+](=O)[O-])c1C(=O)[O-]	1698207	342959912	/nfs/dbraw/zinc/95/99/12/342959912.db2.gz	JWQSFHCPGOBLSM-UHFFFAOYSA-N	-1	0	195.174	1.910	40	5		ADBBRM
O=[N+]([O-])/C=C/c1ccc(O)cc1O	2559392	342976392	/nfs/dbraw/zinc/97/63/92/342976392.db2.gz	ROLLGPMWNMQJCX-ONEGZZNKSA-N	-1	0	181.147	1.345	40	5		ADBBRM
Cc1cc([O-])c([N+](=O)[O-])c(O)c1	31749780	343094258	/nfs/dbraw/zinc/09/42/58/343094258.db2.gz	VJUITVCKIWYTQX-UHFFFAOYSA-N	-1	0	169.136	1.314	40	5		ADBBRM
Cc1c([N+](=O)[O-])cc([O-])cc1[N+](=O)[O-]	32130297	343097673	/nfs/dbraw/zinc/09/76/73/343097673.db2.gz	HTAMNOAYOHLVPQ-UHFFFAOYSA-N	-1	0	198.134	1.517	40	5		ADBBRM
CCc1ccc([N+](=O)[O-])c([O-])c1	34601476	343123171	/nfs/dbraw/zinc/12/31/71/343123171.db2.gz	YJIUQVPMLSGDMP-UHFFFAOYSA-N	-1	0	167.164	1.863	40	5		ADBBRM
Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1C	38325206	343187446	/nfs/dbraw/zinc/18/74/46/343187446.db2.gz	RDUGYWJPQZJVFA-UHFFFAOYSA-N	-1	0	195.174	1.910	40	5	in-vitro	ADBBRM
Cc1nc(Cl)c([N+](=O)[O-])c(=O)[n-]1	38540829	343189527	/nfs/dbraw/zinc/18/95/27/343189527.db2.gz	JQKZPYLOKMRABP-UHFFFAOYSA-N	-1	0	189.558	1.052	40	5		ADBBRM
Cc1ccc([N+](=O)[O-])c([O-])c1C	39133579	343203251	/nfs/dbraw/zinc/20/32/51/343203251.db2.gz	KXWOAPZXQJGYPU-UHFFFAOYSA-N	-1	0	167.164	1.917	40	5		ADBBRM
O=[N+]([O-])c1c([O-])cnc2[nH]ccc12	44712775	343268419	/nfs/dbraw/zinc/26/84/19/343268419.db2.gz	NGWVNUXLIKFJBM-UHFFFAOYSA-N	-1	0	179.135	1.177	40	5		ADBBRM
CCc1cc(C=O)c([O-])c([N+](=O)[O-])c1	63926349	343406990	/nfs/dbraw/zinc/40/69/90/343406990.db2.gz	YQXWEYNZOOZURE-UHFFFAOYSA-N	-1	0	195.174	1.675	40	5		ADBBRM
Cc1cc(C=O)c([O-])c([N+](=O)[O-])c1C	63926342	343407053	/nfs/dbraw/zinc/40/70/53/343407053.db2.gz	CQXGMGDQNLSOLF-UHFFFAOYSA-N	-1	0	195.174	1.730	40	5		ADBBRM
Cc1cc([S-])c(N)c([N+](=O)[O-])c1	73638452	343570837	/nfs/dbraw/zinc/57/08/37/343570837.db2.gz	CJMWXEWOSRMTGL-UHFFFAOYSA-N	-1	0	184.220	1.774	40	5		ADBBRM
Cc1cc([N+](=O)[O-])cc([S-])c1N	73638435	343571049	/nfs/dbraw/zinc/57/10/49/343571049.db2.gz	DFGFXRKVXKFKGQ-UHFFFAOYSA-N	-1	0	184.220	1.774	40	5		ADBBRM
Cc1cc([N+](=O)[O-])c(F)cc1[O-]	238552204	344812691	/nfs/dbraw/zinc/81/26/91/344812691.db2.gz	UVOWBXFUIIUVGI-UHFFFAOYSA-N	-1	0	171.127	1.748	40	5		ADBBRM
Cc1cc(F)c(C(=O)[O-])c([N+](=O)[O-])c1	306920906	345699473	/nfs/dbraw/zinc/69/94/73/345699473.db2.gz	OFBLANBCTDNHIE-UHFFFAOYSA-N	-1	0	199.137	1.741	40	5		ADBBRM
O=c1[n-][nH]c2cccc([N+](=O)[O-])c12	14983390	351375747	/nfs/dbraw/zinc/37/57/47/351375747.db2.gz	JIYHKUVJNVDYQH-UHFFFAOYSA-N	-1	0	179.135	1.177	40	5		ADBBRM
O=c1[n-]oc2ccc([N+](=O)[O-])cc12	14980233	351375901	/nfs/dbraw/zinc/37/59/01/351375901.db2.gz	NPKARQNMFDJQQO-UHFFFAOYSA-N	-1	0	180.119	1.442	40	5		ADBBRM
CC(C)C[C@@H](CC(=O)[O-])C[N+](=O)[O-]	39319989	351501216	/nfs/dbraw/zinc/50/12/16/351501216.db2.gz	DTIRCYURNGJGSY-ZETCQYMHSA-N	-1	0	189.211	1.400	40	5		ADBBRM
CC(C)C[C@H](CC(=O)[O-])C[N+](=O)[O-]	39319990	351501328	/nfs/dbraw/zinc/50/13/28/351501328.db2.gz	DTIRCYURNGJGSY-SSDOTTSWSA-N	-1	0	189.211	1.400	40	5		ADBBRM
O=c1c([N+](=O)[O-])c[n-]c2cccnc12	71256022	351609762	/nfs/dbraw/zinc/60/97/62/351609762.db2.gz	BPZZDZZOBAZEPJ-UHFFFAOYSA-N	-1	0	191.146	1.244	40	5		ADBBRM
O=Cc1cc([N+](=O)[O-])cc(F)c1[O-]	96864728	351684474	/nfs/dbraw/zinc/68/44/74/351684474.db2.gz	PPXUVXCYQWPGGE-UHFFFAOYSA-N	-1	0	185.110	1.252	40	5		ADBBRM
O=c1[nH][n-]c2c([N+](=O)[O-])ccc(F)c12	100232126	351692775	/nfs/dbraw/zinc/69/27/75/351692775.db2.gz	OFIAUUASJYEPBK-UHFFFAOYSA-N	-1	0	197.125	1.316	40	5	in-vitro	ADBBRM
O=Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	125100664	351730035	/nfs/dbraw/zinc/73/00/35/351730035.db2.gz	SPTXSDMRZNPVKQ-UHFFFAOYSA-N	-1	0	195.130	1.106	40	5		ADBBRM
Cc1cc(C)c(C(=O)[O-])c([N+](=O)[O-])c1	199743143	351779756	/nfs/dbraw/zinc/77/97/56/351779756.db2.gz	YFXGMLPRJVDXRP-UHFFFAOYSA-N	-1	0	195.174	1.910	40	5		ADBBRM
CC(=O)c1cc([N+](=O)[O-])cc(F)c1[O-]	148017088	518290816	/nfs/dbraw/zinc/29/08/16/518290816.db2.gz	RIEIGGRBULLRFP-UHFFFAOYSA-N	-1	0	199.137	1.642	40	5		ADBBRM
Cc1c(F)cnc([N+](=O)[O-])c1[O-]	220310668	1224222871	/nfs/dbraw/zinc/22/28/71/1224222871.db2.gz	OHRXZGARZUNFQJ-UHFFFAOYSA-N	-1	0	172.115	1.143	40	5		ADBBRM