smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(Br)c1[O-]	ZINC000008873168	204293027	/nfs/dbraw/zinc/29/30/27/204293027.db2.gz	NTTFJVDVGRDYJH-UHFFFAOYSA-N	-1	0	397.534	4.797	50	5		GJBARM
O=C([O-])c1cc(-c2ccccc2Cl)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21	ZINC000020849760	210363731	/nfs/dbraw/zinc/36/37/31/210363731.db2.gz	OHIDRZFYUZJTGD-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
O=C([O-])c1ccc(N[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1	ZINC000001111993	203885033	/nfs/dbraw/zinc/88/50/33/203885033.db2.gz	DRBWUGJJKRTKMJ-FQEVSTJZSA-N	-1	0	390.395	4.719	50	5		GJBARM
O=C([O-])c1ccc(N[C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1	ZINC000001111992	570754000	/nfs/dbraw/zinc/75/40/00/570754000.db2.gz	DRBWUGJJKRTKMJ-HXUWFJFHSA-N	-1	0	390.395	4.719	50	5		GJBARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl	ZINC000100848894	570776661	/nfs/dbraw/zinc/77/66/61/570776661.db2.gz	PTDGABKAFAMBPE-OAHLLOKOSA-N	-1	0	392.242	4.602	50	5		GJBARM
Cc1ccc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C(=O)[O-])c1	ZINC000004616861	570674563	/nfs/dbraw/zinc/67/45/63/570674563.db2.gz	BITQZYNQPLCOEV-UHFFFAOYSA-N	-1	0	392.367	4.646	50	5		GJBARM
Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1	ZINC000001040577	209293086	/nfs/dbraw/zinc/29/30/86/209293086.db2.gz	CIOZAKSMWKJWJU-UHFFFAOYSA-N	-1	0	382.850	4.572	50	5		GJBARM
Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1[N+](=O)[O-]	ZINC000001211242	203897011	/nfs/dbraw/zinc/89/70/11/203897011.db2.gz	XTBYLFRXRANPCA-UHFFFAOYSA-N	-1	0	389.367	4.669	50	5		GJBARM
O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21	ZINC000020492055	210341729	/nfs/dbraw/zinc/34/17/29/210341729.db2.gz	PPTSERADDGMZSS-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
O=C([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@@H]32)cc1	ZINC000016212528	210187031	/nfs/dbraw/zinc/18/70/31/210187031.db2.gz	JRYACCVUEMOIIT-BVSLBCMMSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=C([O-])c1cc(-c2cccc([N+](=O)[O-])c2)nc2n[nH]c(-c3ccc(Cl)cc3)c21	ZINC000020904221	210369870	/nfs/dbraw/zinc/36/98/70/210369870.db2.gz	FKBZUVOCDLUOQP-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
O=C([O-])c1cc(-c2cccc(Cl)c2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21	ZINC000020135851	204703393	/nfs/dbraw/zinc/70/33/93/204703393.db2.gz	XQYUAVFIXUHFPE-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
Cc1ccc(C(=O)[O-])c(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000521398269	570457613	/nfs/dbraw/zinc/45/76/13/570457613.db2.gz	RHCZSZBFCJJIBC-UHFFFAOYSA-N	-1	0	376.368	4.521	50	5		GJBARM
Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)c1ccc([O-])cc1[N+](=O)[O-]	ZINC000170595794	570853625	/nfs/dbraw/zinc/85/36/25/570853625.db2.gz	KMRFMTWTVAJFGR-UHFFFAOYSA-N	-1	0	396.374	4.579	50	5		GJBARM
O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21	ZINC000020135230	210318772	/nfs/dbraw/zinc/31/87/72/210318772.db2.gz	IOXZVDHHJZEGHB-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CCc1ccccc1	ZINC000014070212	570285835	/nfs/dbraw/zinc/28/58/35/570285835.db2.gz	LEKCFHFURHUHRZ-UHFFFAOYSA-N	-1	0	396.424	4.593	50	5		GJBARM
Cc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])c([O-])cc4oc3=O)cs2)cc1	ZINC000004947677	209550114	/nfs/dbraw/zinc/55/01/14/209550114.db2.gz	NSCAMRJDIJWXMC-UHFFFAOYSA-N	-1	0	380.381	4.506	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1Cc3ccccc3[C@@H]21	ZINC000005063655	570408945	/nfs/dbraw/zinc/40/89/45/570408945.db2.gz	WLYDIAWGBKMKGM-PCCBWWKXSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=C([O-])c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1	ZINC000002576957	209369905	/nfs/dbraw/zinc/36/99/05/209369905.db2.gz	JOSXKPZXMVHRKU-UHFFFAOYSA-N	-1	0	396.311	4.786	50	5	in-vitro	GJBARM
Cc1ccc([N+](=O)[O-])c([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	ZINC000004297021	204036610	/nfs/dbraw/zinc/03/66/10/204036610.db2.gz	BYZCYLVBNIANLD-UHFFFAOYSA-N	-1	0	395.651	4.664	50	5		GJBARM
O=C([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@@H]32)cc1	ZINC000016212525	570319848	/nfs/dbraw/zinc/31/98/48/570319848.db2.gz	JRYACCVUEMOIIT-NNWRFLSQSA-N	-1	0	386.407	4.764	50	5		GJBARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl	ZINC000100848892	570776736	/nfs/dbraw/zinc/77/67/36/570776736.db2.gz	PTDGABKAFAMBPE-HNNXBMFYSA-N	-1	0	392.242	4.602	50	5		GJBARM
O=C([O-])CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000004521714	570841101	/nfs/dbraw/zinc/84/11/01/570841101.db2.gz	YPOHVKMXKUSZRL-UHFFFAOYSA-N	-1	0	378.429	4.529	50	5		GJBARM
Cc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)[O-])ccc2[N+](=O)[O-])cc1	ZINC000001036283	570747742	/nfs/dbraw/zinc/74/77/42/570747742.db2.gz	GMAQCINFRFMUGI-UHFFFAOYSA-N	-1	0	393.420	4.984	50	5		GJBARM
O=C([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@H]32)cc1	ZINC000101697059	570830944	/nfs/dbraw/zinc/83/09/44/570830944.db2.gz	JRYACCVUEMOIIT-HJNYFJLDSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1Cc3ccccc3[C@H]21	ZINC000005063659	209565139	/nfs/dbraw/zinc/56/51/39/209565139.db2.gz	WLYDIAWGBKMKGM-PWRODBHTSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=C(C(Sc1ccccc1[N+](=O)[O-])=C([O-])c1ccccc1)c1ccccc1	ZINC000100660009	205609215	/nfs/dbraw/zinc/60/92/15/205609215.db2.gz	NOQKQQXIUIIUJP-UHFFFAOYSA-N	-1	0	377.421	4.821	50	5		GJBARM
Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000005547340	570629808	/nfs/dbraw/zinc/62/98/08/570629808.db2.gz	JXKCMOMUCPJGMQ-UHFFFAOYSA-N	-1	0	392.367	4.646	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1Cc3ccccc3[C@H]21	ZINC000001163575	206362077	/nfs/dbraw/zinc/36/20/77/206362077.db2.gz	NSBACPAXNQNGKI-HMXCVIKNSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000011027059	221110075	/nfs/dbraw/zinc/11/00/75/221110075.db2.gz	WCBPJVKVIMMEQC-UHFFFAOYSA-N	-1	0	395.331	4.576	50	5		GJBARM
Cc1cccc(Oc2cc(NC(=O)c3ccccc3C(=O)[O-])cc([N+](=O)[O-])c2)c1	ZINC000000828318	570378552	/nfs/dbraw/zinc/37/85/52/570378552.db2.gz	BNNVOUBNJDUVIP-UHFFFAOYSA-N	-1	0	392.367	4.646	50	5		GJBARM
O=C([O-])c1cc(-c2cccc(Cl)c2)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21	ZINC000020492061	207199635	/nfs/dbraw/zinc/19/96/35/207199635.db2.gz	OMRXQSMATLNKQF-UHFFFAOYSA-N	-1	0	394.774	4.552	50	5		GJBARM
Cc1ccc(C(=O)[O-])cc1Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000012651556	221217140	/nfs/dbraw/zinc/21/71/40/221217140.db2.gz	OFXFWNBBQOTRAG-UHFFFAOYSA-N	-1	0	376.368	4.576	50	5		GJBARM
O=C([O-])c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1	ZINC000001036300	212208161	/nfs/dbraw/zinc/20/81/61/212208161.db2.gz	DTEROUBEWKRJFQ-UHFFFAOYSA-N	-1	0	379.393	4.675	50	5		GJBARM
COC(=O)c1ccc(-c2c3cc(F)c([O-])cc3oc3cc(=O)c(F)cc2-3)c(C)c1	ZINC000096029516	222373371	/nfs/dbraw/zinc/37/33/71/222373371.db2.gz	DPZLMQCYZDHMGJ-UHFFFAOYSA-N	-1	0	396.345	4.644	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1Cc3ccccc3[C@H]21	ZINC000004151471	220687123	/nfs/dbraw/zinc/68/71/23/220687123.db2.gz	NSBACPAXNQNGKI-CEWLAPEOSA-N	-1	0	386.407	4.764	50	5		GJBARM
Cc1ccc(/C=C(/SCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]	ZINC000097998086	570906425	/nfs/dbraw/zinc/90/64/25/570906425.db2.gz	PPVVRKAOCPJODN-CXUHLZMHSA-N	-1	0	386.454	4.829	50	5		GJBARM
O=[N+]([O-])c1cccc2c([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cccc21	ZINC000004980334	570386091	/nfs/dbraw/zinc/38/60/91/570386091.db2.gz	OFIUJUNISTTZKY-UHFFFAOYSA-N	-1	0	397.239	4.856	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1Cc3ccccc3[C@H]21	ZINC000005063657	570409080	/nfs/dbraw/zinc/40/90/80/570409080.db2.gz	WLYDIAWGBKMKGM-NJDAHSKKSA-N	-1	0	386.407	4.764	50	5		GJBARM
Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(=O)[O-])cc1	ZINC000001296402	206372228	/nfs/dbraw/zinc/37/22/28/206372228.db2.gz	QGAIHTQSVMHHRB-UHFFFAOYSA-N	-1	0	382.397	4.582	50	5		GJBARM
Cc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])c([O-])cc4oc3=O)cs2)c(C)c1	ZINC000004948513	220798476	/nfs/dbraw/zinc/79/84/76/220798476.db2.gz	YHHDMOXARFEFPK-UHFFFAOYSA-N	-1	0	394.408	4.814	50	5		GJBARM
Cc1ccc(Cn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[n-]c2=S)cc1	ZINC000102726017	570858990	/nfs/dbraw/zinc/85/89/90/570858990.db2.gz	UZKKEPADHSRDDH-UHFFFAOYSA-N	-1	0	383.454	4.539	50	5		GJBARM
O=C([O-])c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1	ZINC000000949095	212197963	/nfs/dbraw/zinc/19/79/63/212197963.db2.gz	NEUWVBXCHXXJBB-UHFFFAOYSA-N	-1	0	386.367	4.647	50	5		GJBARM
Cc1ccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)sc2C(=O)[O-])s1	ZINC000012601105	206919087	/nfs/dbraw/zinc/91/90/87/206919087.db2.gz	VWXXUIXVYQPEJV-UHFFFAOYSA-N	-1	0	388.426	4.644	50	5		GJBARM
CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21	ZINC000005090809	570414724	/nfs/dbraw/zinc/41/47/24/570414724.db2.gz	QKOIJIPMLYEQMI-UHFFFAOYSA-N	-1	0	395.440	4.523	50	5		GJBARM
CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000005249424	570524021	/nfs/dbraw/zinc/52/40/21/570524021.db2.gz	WARBMHWTLNUKHO-UHFFFAOYSA-N	-1	0	395.440	4.523	50	5		GJBARM
O=C([O-])c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1Cc3ccccc3[C@@H]21	ZINC000005063653	570409059	/nfs/dbraw/zinc/40/90/59/570409059.db2.gz	WLYDIAWGBKMKGM-QHAWAJNXSA-N	-1	0	386.407	4.764	50	5		GJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1	ZINC000001049430	206346107	/nfs/dbraw/zinc/34/61/07/206346107.db2.gz	MVARHAYNLWQZAZ-UHFFFAOYSA-N	-1	0	386.454	4.547	50	5		GJBARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)cc3=O)n2)cc1	ZINC000100579524	208377405	/nfs/dbraw/zinc/37/74/05/208377405.db2.gz	WCNLOQSRJHUSGH-UHFFFAOYSA-N	-1	0	378.413	4.585	50	5		GJBARM
CC(C)(C)c1ccc(N2C(=O)c3cccc4c3c(cc([O-])c4[N+](=O)[O-])C2=O)cc1	ZINC000001299063	212234507	/nfs/dbraw/zinc/23/45/07/212234507.db2.gz	HGQQEYCTXRYLIQ-UHFFFAOYSA-N	-1	0	390.395	4.552	50	5		GJBARM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1	ZINC000095950195	208241691	/nfs/dbraw/zinc/24/16/91/208241691.db2.gz	FLHVXEJMAZULOX-UHFFFAOYSA-N	-1	0	396.346	4.568	50	5		GJBARM
Cc1[n-]n2c(nc(-c3ccc([N+](=O)[O-])cc3)cc2=O)c1-c1cccc2ccccc21	ZINC000100581736	208375875	/nfs/dbraw/zinc/37/58/75/208375875.db2.gz	HKVZRTYMYIIQRB-UHFFFAOYSA-N	-1	0	396.406	4.726	50	5		GJBARM
O=C([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@H]32)cc1	ZINC000101697052	570830696	/nfs/dbraw/zinc/83/06/96/570830696.db2.gz	JRYACCVUEMOIIT-FCEUIQTBSA-N	-1	0	386.407	4.764	50	5		GJBARM